diff --git a/Cl_tr_rad.csv b/Cl_tr_rad.csv new file mode 100644 index 00000000..bc18c26c --- /dev/null +++ b/Cl_tr_rad.csv @@ -0,0 +1,53 @@ +Days A_36Cl Flux +y_axis 2 1 +0.00 0.000E+00 0.000E+00 +0.50 4.224E-03 +1.00 3.029E-04 +1.50 1.005E-01 +2.00 7.506E-03 +2.50 3.605E-01 +3.00 3.336E-02 +3.50 6.147E-01 +4.00 7.743E-02 +4.50 8.017E-01 +5.00 1.349E-01 +5.50 9.087E-01 +6.00 2.001E-01 +6.50 1.002E+00 +7.00 2.719E-01 +7.50 1.078E+00 +8.00 3.492E-01 +8.50 1.102E+00 +9.00 4.282E-01 +9.50 1.148E+00 +10.00 5.106E-01 +10.50 1.162E+00 +11.00 5.939E-01 +11.50 1.150E+00 +12.00 6.763E-01 +12.50 1.136E+00 +13.00 7.578E-01 +13.51 1.127E+00 +14.02 8.406E-01 +14.51 1.117E+00 +15.00 9.187E-01 +15.49 1.146E+00 +15.98 9.989E-01 +16.49 1.099E+00 +17.00 1.080E+00 +17.50 1.135E+00 +18.00 1.161E+00 +19.50 1.069E+00 +21.00 1.391E+00 +22.00 1.109E+00 +23.00 1.550E+00 +24.00 1.109E+00 +25.00 1.709E+00 +26.50 1.057E+00 +28.00 1.936E+00 +29.00 1.085E+00 +30.00 2.092E+00 +31.00 1.104E+00 +32.00 2.250E+00 +33.50 1.085E+00 +35.00 2.484E+00 diff --git a/Cs_rad.csv b/Cs_rad.csv new file mode 100644 index 00000000..84a0a234 --- /dev/null +++ b/Cs_rad.csv @@ -0,0 +1,801 @@ +Days A_Cs Flux +symbol_size 2 +y_axis 2 1 +1.00 0.000E+00 +2.00 0.000E+00 +3.00 +4.00 0.000E+00 +5.50 +7.00 0.000E+00 +8.00 +9.00 0.000E+00 +10.00 +11.00 0.000E+00 +12.50 +13.99 0.000E+00 +15.00 +16.00 0.000E+00 +17.00 +18.00 0.000E+00 +19.50 +20.99 0.000E+00 +22.00 +22.99 0.000E+00 +24.00 +25.00 0.000E+00 +26.50 +27.99 0.000E+00 +29.00 +30.00 0.000E+00 +31.00 +32.00 0.000E+00 +33.50 +35.00 0.000E+00 +36.00 +37.00 0.000E+00 +38.00 +39.00 0.000E+00 +40.50 +42.00 0.000E+00 +43.00 +44.00 0.000E+00 +45.00 +46.00 0.000E+00 +47.50 +49.00 0.000E+00 +50.00 +51.00 0.000E+00 +52.00 +53.00 0.000E+00 +54.50 +55.99 0.000E+00 +57.00 4.178E-04 +57.99 6.002E-06 +59.00 1.257E-03 +59.99 2.403E-05 +61.50 7.776E-03 +63.00 1.917E-04 +64.00 1.823E-02 +65.00 4.531E-04 +66.00 3.015E-02 +67.00 8.856E-04 +68.50 4.542E-02 +70.00 1.863E-03 +71.00 6.332E-02 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5.935E-01 +862.99 6.754E+00 +863.99 5.673E-01 +864.99 6.762E+00 +866.49 6.000E-01 +867.99 6.775E+00 +869.03 5.514E-01 +870.08 6.783E+00 +871.03 5.790E-01 +871.99 6.791E+00 +873.49 5.716E-01 +874.99 6.803E+00 +875.99 6.915E-01 +876.99 6.813E+00 +877.99 7.004E-01 +878.99 6.823E+00 +880.49 5.804E-01 +881.99 6.836E+00 +882.99 5.453E-01 +884.00 6.844E+00 +884.99 5.473E-01 +885.99 6.851E+00 +887.49 5.446E-01 +888.99 6.863E+00 +889.99 5.250E-01 +890.99 6.871E+00 +891.99 5.421E-01 +892.99 6.878E+00 +894.49 5.285E-01 +895.99 6.890E+00 +896.99 5.263E-01 +897.99 6.897E+00 +898.99 5.299E-01 +899.99 6.905E+00 +901.51 5.257E-01 +903.03 6.916E+00 +904.03 5.245E-01 +905.03 6.924E+00 +906.03 5.255E-01 +907.03 6.932E+00 +908.53 5.400E-01 +910.03 6.943E+00 +911.03 5.284E-01 +912.03 6.951E+00 +913.03 4.999E-01 +914.03 6.958E+00 +915.53 5.273E-01 +917.03 6.969E+00 +918.03 5.093E-01 +919.03 6.977E+00 +920.03 4.789E-01 +921.03 6.983E+00 +922.53 4.931E-01 +924.03 6.994E+00 +925.03 4.842E-01 +926.03 7.001E+00 +927.03 4.731E-01 +928.03 7.008E+00 +929.53 4.994E-01 +931.03 7.018E+00 +932.03 4.866E-01 +933.03 7.025E+00 +934.03 4.919E-01 +935.03 7.033E+00 +936.53 4.958E-01 +938.03 7.043E+00 +939.03 4.942E-01 +940.03 7.050E+00 +941.03 4.917E-01 +942.03 7.057E+00 diff --git a/HTO_rad.csv b/HTO_rad.csv new file mode 100644 index 00000000..ae93a9e8 --- /dev/null +++ b/HTO_rad.csv @@ -0,0 +1,39 @@ +Days A_HTO Flux +y_axis 2 1 +0.0 0 0 +0.5 3.699E-03 +1.0 2.653E-04 +1.5 5.798E-01 +2.0 4.184E-02 +2.5 1.042E+00 +3.0 1.166E-01 +3.5 1.338E+00 +4.0 2.125E-01 +4.5 1.455E+00 +5.0 3.168E-01 +5.5 1.606E+00 +6.0 4.272E-01 +6.5 1.546E+00 +7.0 5.427E-01 +7.5 1.633E+00 +8.0 6.598E-01 +8.5 1.539E+00 +9.0 7.701E-01 +9.5 1.618E+00 +10.0 8.865E-01 +10.5 1.545E+00 +11.0 9.973E-01 +11.5 1.599E+00 +12.0 1.112E+00 +12.5 1.565E+00 +13.0 1.224E+00 +13.5 1.563E+00 +14.0 1.336E+00 +14.5 1.565E+00 +15.0 1.448E+00 +15.5 1.550E+00 +16.0 1.559E+00 +16.5 1.528E+00 +17.0 1.669E+00 +17.5 1.503E+00 +18.0 1.777E+00 diff --git a/Makefile b/Makefile index 57b9f94c..028e8a33 100644 --- a/Makefile +++ b/Makefile @@ -4,16 +4,18 @@ CFG :=$(shell echo $(CFG1) | sed "s/CYGWIN.*/CYGWIN/") INPUT=../examples PHREEQCDAT=../database/phreeqc.dat WATEQ4FDAT=../database/wateq4f.dat +PITZERDAT=../database/pitzer.dat PHREEQC=../src/Class_release/phreeqcpp ifeq ($(CFG), CYGWIN) - PHREEQC=/cygdrive/c/Programs/phreeqcpp-trunk/ErrorHandling/Class_release/phreeqcpp.exe + PHREEQC=/cygdrive/c/Programs/phreeqcpp-trunk/ErrorHandling/ClrClass_release/phreeqcpp.exe endif all: ex1.out ex2.out ex3.out ex4.out ex5.out ex6.out ex7.out ex8.out ex9.out \ - ex10.out ex11.out ex12.out ex12a.out ex13a.out ex13b.out ex13c.out ex14.out \ - ex15.out ex16.out ex17.out ex18.out + ex10.out ex11.out ex12.out ex12a.out ex13a.out ex13b.out ex13c.out ex13ac.out \ + ex14.out ex15.out ex16.out ex17.out ex17b.out ex18.out \ + ex19.out ex19b.out ex20a.out ex20b.out ex21_radial.out ex1.out: $(INPUT)/ex1 $(PHREEQC) $(PHREEQCDAT) $(PHREEQC) $(INPUT)/ex1 ex1.out $(PHREEQCDAT) @@ -78,9 +80,13 @@ ex13b.out: $(INPUT)/ex13b $(PHREEQC) $(PHREEQCDAT) ex13c.out: $(INPUT)/ex13c $(PHREEQC) $(PHREEQCDAT) $(PHREEQC) $(INPUT)/ex13c ex13c.out $(PHREEQCDAT) mv phreeqc.log ex13c.log + +ex13ac.out: $(INPUT)/ex13ac $(PHREEQC) $(PHREEQCDAT) + $(PHREEQC) $(INPUT)/ex13ac ex13ac.out $(PHREEQCDAT) + mv phreeqc.log ex13ac.log -ex14.out: $(INPUT)/ex14 $(PHREEQC) $(PHREEQCDAT) - $(PHREEQC) $(INPUT)/ex14 ex14.out $(WATEQ4FDAT) +ex14.out: $(INPUT)/ex14 $(PHREEQC) $(WATEQ4FDAT) + $(PHREEQC) $(INPUT)/ex14 ex14.out mv phreeqc.log ex14.log ex15.out: $(INPUT)/ex15 $(PHREEQC) $(INPUT)/ex15.dat @@ -91,14 +97,38 @@ ex16.out: $(INPUT)/ex16 $(PHREEQC) $(PHREEQCDAT) $(PHREEQC) $(INPUT)/ex16 ex16.out $(PHREEQCDAT) mv phreeqc.log ex16.log -ex17.out: $(INPUT)/ex17 $(PHREEQC) $(PHREEQCDAT) - $(PHREEQC) $(INPUT)/ex17 ex17.out $(PHREEQCDAT) +ex17.out: $(INPUT)/ex17 $(PHREEQC) + $(PHREEQC) $(INPUT)/ex17 ex17.out mv phreeqc.log ex17.log + +ex17b.out: $(INPUT)/ex17b $(PHREEQC) + $(PHREEQC) $(INPUT)/ex17b ex17b.out + mv phreeqc.log ex17b.log ex18.out: $(INPUT)/ex18 $(PHREEQC) $(PHREEQCDAT) $(PHREEQC) $(INPUT)/ex18 ex18.out $(PHREEQCDAT) mv phreeqc.log ex18.log + +ex19.out: $(INPUT)/ex19 $(PHREEQC) $(PHREEQCDAT) + $(PHREEQC) $(INPUT)/ex19 ex19.out $(PHREEQCDAT) + mv phreeqc.log ex19.log + +ex19b.out: $(INPUT)/ex19b $(PHREEQC) $(PHREEQCDAT) + $(PHREEQC) $(INPUT)/ex19b ex19b.out $(PHREEQCDAT) + mv phreeqc.log ex19b.log + +ex20a.out: $(INPUT)/ex20a $(PHREEQC) ../database/iso.dat + $(PHREEQC) $(INPUT)/ex20a ex20a.out + mv phreeqc.log ex20a.log + +ex20b.out: $(INPUT)/ex20b $(PHREEQC) ../database/iso.dat + $(PHREEQC) $(INPUT)/ex20b ex20b.out + mv phreeqc.log ex20b.log +ex21_radial.out: $(INPUT)/ex21_radial $(PHREEQC) $(PHREEQCDAT) + $(PHREEQC) $(INPUT)/ex21_radial ex21_radial.out $(PHREEQCDAT) + mv phreeqc.log ex21_radial.log + diff: svn diff --diff-cmd diff -x -bw @@ -111,15 +141,6 @@ clean: revert: svn st | egrep ^! | cut -b 2- | xargs svn revert -zero: - for FILE in *.out *.sel; \ - do \ - if [ $$FILE != make.out ]; then \ - echo $$FILE; \ - ./zero.sed $$FILE; \ - fi \ - done; - diff_phreeqc: for FILE in ex*.out ex*.sel; \ do \ diff --git a/Na_tr_rad.csv b/Na_tr_rad.csv new file mode 100644 index 00000000..04bc5085 --- /dev/null +++ b/Na_tr_rad.csv @@ -0,0 +1,85 @@ +Days A_22Na Flux +y_axis 2 1 +0 0 0 +0.5 2.773E-05 +1.0 1.989E-06 +1.5 5.966E-03 +2.0 4.298E-04 +2.5 3.800E-02 +3.0 3.155E-03 +3.5 9.836E-02 +4.0 1.021E-02 +4.5 1.547E-01 +5.0 2.130E-02 +5.5 2.049E-01 +6.0 3.538E-02 +6.5 2.349E-01 +7.0 5.292E-02 +7.5 2.749E-01 +8.0 7.264E-02 +8.5 3.057E-01 +9.0 9.456E-02 +9.5 3.148E-01 +10.0 1.172E-01 +10.5 3.319E-01 +11.0 1.410E-01 +11.5 3.440E-01 +12.0 1.656E-01 +12.5 3.663E-01 +13.0 1.918E-01 +13.5 3.600E-01 +14.0 2.177E-01 +14.5 3.726E-01 +15.0 2.444E-01 +15.5 3.719E-01 +16.0 2.710E-01 +16.5 3.762E-01 +17.0 2.980E-01 +17.5 3.379E-01 +18.0 3.224E-01 +18.5 4.052E-01 +19.0 3.513E-01 +19.5 3.831E-01 +20.0 3.787E-01 +20.5 3.890E-01 +21.0 4.066E-01 +21.5 3.899E-01 +22.0 4.346E-01 +22.5 3.955E-01 +23.0 4.630E-01 +23.5 3.905E-01 +24.0 4.911E-01 +24.5 3.523E-01 +25.0 5.164E-01 +25.5 4.113E-01 +26.0 5.457E-01 +26.5 3.825E-01 +27.0 5.731E-01 +27.5 3.876E-01 +28.0 6.009E-01 +28.5 3.779E-01 +29.0 6.280E-01 +29.5 3.764E-01 +30.0 6.550E-01 +30.5 3.789E-01 +31.0 6.822E-01 +31.5 3.697E-01 +32.0 7.087E-01 +32.5 3.397E-01 +33.0 7.330E-01 +33.5 4.001E-01 +34.0 7.617E-01 +34.5 3.800E-01 +35.0 7.890E-01 +35.5 3.802E-01 +36.0 8.162E-01 +36.5 3.763E-01 +37.0 8.432E-01 +37.5 3.780E-01 +38.0 8.703E-01 +38.5 3.730E-01 +39.0 8.970E-01 +39.5 3.697E-01 +40.0 9.236E-01 +40.5 3.684E-01 +41.0 9.500E-01 diff --git a/Zn1e_4 b/Zn1e_4 new file mode 100644 index 00000000..e60effc1 --- /dev/null +++ b/Zn1e_4 @@ -0,0 +1,67 @@ + + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5.2500e+000 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5.5000e+000 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5.7500e+000 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6.2500e+000 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6.5000e+000 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6.7500e+000 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7.2500e+000 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7.5000e+000 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7.7500e+000 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -8 NaOH 10.0 +END + diff --git a/Zn1e_7 b/Zn1e_7 new file mode 100644 index 00000000..bbf90116 --- /dev/null +++ b/Zn1e_7 @@ -0,0 +1,67 @@ + + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5.2500e+000 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5.5000e+000 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5.7500e+000 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6.2500e+000 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6.5000e+000 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6.7500e+000 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7.2500e+000 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7.5000e+000 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7.7500e+000 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -8 NaOH 10.0 +END + diff --git a/ex1 b/ex1 index e674ccd3..2dbba7ff 100644 --- a/ex1 +++ b/ex1 @@ -1,5 +1,5 @@ TITLE Example 1.--Add uranium and speciate seawater. -SOLUTION 1 SEAWATER FROM NORDSTROM ET AL. (1979) +SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979) units ppm pH 8.22 pe 8.451 @@ -68,4 +68,3 @@ PHASES log_k -3.490 delta_h -18.630 kcal END - diff --git a/ex1.out b/ex1.out index d9e4f0d8..4deff13a 100644 --- a/ex1.out +++ b/ex1.out @@ -20,7 +20,7 @@ Reading input data for simulation 1. ------------------------------------ TITLE Example 1.--Add uranium and speciate seawater. - SOLUTION 1 SEAWATER FROM NORDSTROM ET AL. (1979) + SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979) units ppm pH 8.22 pe 8.451 @@ -95,26 +95,26 @@ TITLE Beginning of initial solution calculations. ------------------------------------------- -Initial solution 1. SEAWATER FROM NORDSTROM ET AL. (1979) +Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) -----------------------------Solution composition------------------------------ Elements Molality Moles - Alkalinity 2.406e-03 2.406e-03 - Ca 1.066e-02 1.066e-02 - Cl 5.657e-01 5.657e-01 - Fe 3.711e-08 3.711e-08 - K 1.058e-02 1.058e-02 - Mg 5.507e-02 5.507e-02 - Mn 3.773e-09 3.773e-09 - N(-3) 1.724e-06 1.724e-06 - N(5) 4.847e-06 4.847e-06 - Na 4.854e-01 4.854e-01 - O(0) 4.377e-04 4.377e-04 Equilibrium with O2(g) - S(6) 2.926e-02 2.926e-02 - Si 7.382e-05 7.382e-05 - U 1.437e-08 1.437e-08 + Alkalinity 2.406e-003 2.406e-003 + Ca 1.066e-002 1.066e-002 + Cl 5.657e-001 5.657e-001 + Fe 3.711e-008 3.711e-008 + K 1.058e-002 1.058e-002 + Mg 5.507e-002 5.507e-002 + Mn 3.773e-009 3.773e-009 + N(-3) 1.724e-006 1.724e-006 + N(5) 4.847e-006 4.847e-006 + Na 4.854e-001 4.854e-001 + O(0) 4.377e-004 4.377e-004 Equilibrium with O2(g) + S(6) 2.926e-002 2.926e-002 + Si 7.382e-005 7.382e-005 + U 1.437e-008 1.437e-008 ----------------------------Description of solution---------------------------- @@ -123,16 +123,16 @@ Initial solution 1. SEAWATER FROM NORDSTROM ET AL. (1979) Specific Conductance (uS/cm, 25 oC) = 52808 Density (g/cm3) = 1.02329 Activity of water = 0.981 - Ionic strength = 6.748e-01 - Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 2.180e-03 - Total CO2 (mol/kg) = 2.180e-03 + Ionic strength = 6.748e-001 + Mass of water (kg) = 1.000e+000 + Total carbon (mol/kg) = 2.180e-003 + Total CO2 (mol/kg) = 2.180e-003 Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.936e-04 + Electrical balance (eq) = 7.936e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 - Total H = 1.110147e+02 - Total O = 5.563054e+01 + Total H = 1.110147e+002 + Total O = 5.563054e+001 ---------------------------------Redox couples--------------------------------- @@ -146,136 +146,136 @@ Initial solution 1. SEAWATER FROM NORDSTROM ET AL. (1979) Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.674e-06 1.629e-06 -5.573 -5.788 -0.215 - H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 - H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 -C(4) 2.180e-03 - HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170 - MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 -0.127 - NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 0.067 - MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 0.067 - NaCO3- 6.718e-05 5.020e-05 -4.173 -4.299 -0.127 - CaHCO3+ 4.597e-05 3.106e-05 -4.337 -4.508 -0.170 - CO3-2 3.821e-05 7.959e-06 -4.418 -5.099 -0.681 - CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 - CO2 1.210e-05 1.413e-05 -4.917 -4.850 0.067 - UO2(CO3)3-4 1.255e-08 1.184e-10 -7.901 -9.927 -2.025 - UO2(CO3)2-2 1.814e-09 5.653e-10 -8.741 -9.248 -0.506 - MnCO3 2.696e-10 3.150e-10 -9.569 -9.502 0.067 - MnHCO3+ 6.077e-11 4.541e-11 -10.216 -10.343 -0.127 - UO2CO3 7.429e-12 8.678e-12 -11.129 -11.062 0.067 - FeCO3 1.878e-20 2.194e-20 -19.726 -19.659 0.067 - FeHCO3+ 1.573e-20 1.175e-20 -19.803 -19.930 -0.127 -Ca 1.066e-02 - Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601 - CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 - CaHCO3+ 4.597e-05 3.106e-05 -4.337 -4.508 -0.170 - CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 - CaOH+ 8.604e-08 6.429e-08 -7.065 -7.192 -0.127 - CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 -Cl 5.657e-01 - Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205 - MnCl+ 9.582e-10 7.160e-10 -9.019 -9.145 -0.127 - MnCl2 9.439e-11 1.103e-10 -10.025 -9.958 0.067 - MnCl3- 1.434e-11 1.071e-11 -10.844 -10.970 -0.127 - FeCl+2 9.557e-19 2.978e-19 -18.020 -18.526 -0.506 - FeCl2+ 6.281e-19 4.693e-19 -18.202 -18.329 -0.127 - FeCl+ 7.488e-20 5.595e-20 -19.126 -19.252 -0.127 - FeCl3 1.417e-20 1.656e-20 -19.849 -19.781 0.067 -Fe(2) 6.645e-19 - Fe+2 5.006e-19 1.149e-19 -18.301 -18.940 -0.639 - FeCl+ 7.488e-20 5.595e-20 -19.126 -19.252 -0.127 - FeSO4 4.660e-20 5.444e-20 -19.332 -19.264 0.067 - FeCO3 1.878e-20 2.194e-20 -19.726 -19.659 0.067 - FeHCO3+ 1.573e-20 1.175e-20 -19.803 -19.930 -0.127 - FeOH+ 7.913e-21 5.912e-21 -20.102 -20.228 -0.127 - FeHSO4+ 2.886e-27 2.156e-27 -26.540 -26.666 -0.127 -Fe(3) 3.711e-08 - Fe(OH)3 2.841e-08 3.318e-08 -7.547 -7.479 0.067 - Fe(OH)4- 6.591e-09 4.924e-09 -8.181 -8.308 -0.127 - Fe(OH)2+ 2.118e-09 1.583e-09 -8.674 -8.801 -0.127 - FeOH+2 9.425e-14 2.937e-14 -13.026 -13.532 -0.506 - FeSO4+ 1.093e-18 8.167e-19 -17.961 -18.088 -0.127 - FeCl+2 9.557e-19 2.978e-19 -18.020 -18.526 -0.506 - FeCl2+ 6.281e-19 4.693e-19 -18.202 -18.329 -0.127 - Fe+3 3.509e-19 2.796e-20 -18.455 -19.554 -1.099 - Fe(SO4)2- 6.372e-20 4.761e-20 -19.196 -19.322 -0.127 - FeCl3 1.417e-20 1.656e-20 -19.849 -19.781 0.067 - Fe2(OH)2+4 2.462e-24 2.322e-26 -23.609 -25.634 -2.025 - FeHSO4+2 4.228e-26 1.318e-26 -25.374 -25.880 -0.506 - Fe3(OH)4+5 1.122e-29 7.679e-33 -28.950 -32.115 -3.165 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 -K 1.058e-02 - K+ 1.042e-02 6.495e-03 -1.982 -2.187 -0.205 - KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 - KOH 3.137e-09 3.665e-09 -8.503 -8.436 0.067 -Mg 5.507e-02 - Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539 - MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 - MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 -0.127 - MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 0.067 - MgOH+ 1.084e-05 8.100e-06 -4.965 -5.092 -0.127 -Mn(2) 3.773e-09 - Mn+2 2.171e-09 4.982e-10 -8.663 -9.303 -0.639 - MnCl+ 9.582e-10 7.160e-10 -9.019 -9.145 -0.127 - MnCO3 2.696e-10 3.150e-10 -9.569 -9.502 0.067 - MnSO4 2.021e-10 2.360e-10 -9.695 -9.627 0.067 - MnCl2 9.439e-11 1.103e-10 -10.025 -9.958 0.067 - MnHCO3+ 6.077e-11 4.541e-11 -10.216 -10.343 -0.127 - MnCl3- 1.434e-11 1.071e-11 -10.844 -10.970 -0.127 - MnOH+ 2.789e-12 2.084e-12 -11.555 -11.681 -0.127 - Mn(NO3)2 1.375e-20 1.607e-20 -19.862 -19.794 0.067 -Mn(3) 5.993e-26 - Mn+3 5.993e-26 4.349e-27 -25.222 -26.362 -1.139 -N(-3) 1.724e-06 - NH4+ 1.609e-06 9.049e-07 -5.794 -6.043 -0.250 - NH3 7.326e-08 8.558e-08 -7.135 -7.068 0.067 - NH4SO4- 4.157e-08 3.106e-08 -7.381 -7.508 -0.127 -N(5) 4.847e-06 - NO3- 4.847e-06 2.846e-06 -5.314 -5.546 -0.231 - Mn(NO3)2 1.375e-20 1.607e-20 -19.862 -19.794 0.067 -Na 4.854e-01 - Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151 - NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 - NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 0.067 - NaCO3- 6.718e-05 5.020e-05 -4.173 -4.299 -0.127 - NaOH 3.117e-07 3.641e-07 -6.506 -6.439 0.067 -O(0) 4.377e-04 - O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 -S(6) 2.926e-02 - SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740 - MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 - NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 - CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 - KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 - NH4SO4- 4.157e-08 3.106e-08 -7.381 -7.508 -0.127 - HSO4- 2.089e-09 1.561e-09 -8.680 -8.807 -0.127 - MnSO4 2.021e-10 2.360e-10 -9.695 -9.627 0.067 - CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 - FeSO4+ 1.093e-18 8.167e-19 -17.961 -18.088 -0.127 - Fe(SO4)2- 6.372e-20 4.761e-20 -19.196 -19.322 -0.127 - FeSO4 4.660e-20 5.444e-20 -19.332 -19.264 0.067 - FeHSO4+2 4.228e-26 1.318e-26 -25.374 -25.880 -0.506 - FeHSO4+ 2.886e-27 2.156e-27 -26.540 -26.666 -0.127 -Si 7.382e-05 - H4SiO4 7.110e-05 8.306e-05 -4.148 -4.081 0.067 - H3SiO4- 2.720e-06 2.032e-06 -5.565 -5.692 -0.127 - H2SiO4-2 7.362e-11 2.294e-11 -10.133 -10.639 -0.506 -U(4) 1.034e-21 - U(OH)5- 1.034e-21 7.725e-22 -20.985 -21.112 -0.127 - U(OH)4 1.652e-25 1.930e-25 -24.782 -24.715 0.067 - U+4 0.000e+00 0.000e+00 -46.997 -49.022 -2.025 -U(5) 1.622e-18 - UO2+ 1.622e-18 1.212e-18 -17.790 -17.916 -0.127 -U(6) 1.437e-08 - UO2(CO3)3-4 1.255e-08 1.184e-10 -7.901 -9.927 -2.025 - UO2(CO3)2-2 1.814e-09 5.653e-10 -8.741 -9.248 -0.506 - UO2CO3 7.429e-12 8.678e-12 -11.129 -11.062 0.067 - UO2OH+ 3.385e-14 2.530e-14 -13.470 -13.597 -0.127 - UO2+2 3.019e-16 9.409e-17 -15.520 -16.026 -0.506 - (UO2)2(OH)2+2 1.780e-21 5.547e-22 -20.750 -21.256 -0.506 - (UO2)3(OH)5+ 2.908e-23 2.173e-23 -22.536 -22.663 -0.127 + OH- 2.674e-006 1.629e-006 -5.573 -5.788 -0.215 + H+ 7.981e-009 6.026e-009 -8.098 -8.220 -0.122 + H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 +C(4) 2.180e-003 + HCO3- 1.514e-003 1.023e-003 -2.820 -2.990 -0.170 + MgHCO3+ 2.195e-004 1.640e-004 -3.658 -3.785 -0.127 + NaHCO3 1.667e-004 1.948e-004 -3.778 -3.710 0.067 + MgCO3 8.913e-005 1.041e-004 -4.050 -3.982 0.067 + NaCO3- 6.718e-005 5.020e-005 -4.173 -4.299 -0.127 + CaHCO3+ 4.597e-005 3.106e-005 -4.337 -4.508 -0.170 + CO3-2 3.821e-005 7.959e-006 -4.418 -5.099 -0.681 + CaCO3 2.725e-005 3.183e-005 -4.565 -4.497 0.067 + CO2 1.210e-005 1.413e-005 -4.917 -4.850 0.067 + UO2(CO3)3-4 1.255e-008 1.184e-010 -7.901 -9.927 -2.025 + UO2(CO3)2-2 1.814e-009 5.653e-010 -8.741 -9.248 -0.506 + MnCO3 2.696e-010 3.150e-010 -9.569 -9.502 0.067 + MnHCO3+ 6.077e-011 4.541e-011 -10.216 -10.343 -0.127 + UO2CO3 7.429e-012 8.678e-012 -11.129 -11.062 0.067 + FeCO3 1.878e-020 2.194e-020 -19.726 -19.659 0.067 + FeHCO3+ 1.573e-020 1.175e-020 -19.803 -19.930 -0.127 +Ca 1.066e-002 + Ca+2 9.504e-003 2.380e-003 -2.022 -2.623 -0.601 + CaSO4 1.083e-003 1.266e-003 -2.965 -2.898 0.067 + CaHCO3+ 4.597e-005 3.106e-005 -4.337 -4.508 -0.170 + CaCO3 2.725e-005 3.183e-005 -4.565 -4.497 0.067 + CaOH+ 8.604e-008 6.429e-008 -7.065 -7.192 -0.127 + CaHSO4+ 5.979e-011 4.467e-011 -10.223 -10.350 -0.127 +Cl 5.657e-001 + Cl- 5.657e-001 3.528e-001 -0.247 -0.452 -0.205 + MnCl+ 9.582e-010 7.160e-010 -9.019 -9.145 -0.127 + MnCl2 9.439e-011 1.103e-010 -10.025 -9.958 0.067 + MnCl3- 1.434e-011 1.071e-011 -10.844 -10.970 -0.127 + FeCl+2 9.557e-019 2.978e-019 -18.020 -18.526 -0.506 + FeCl2+ 6.281e-019 4.693e-019 -18.202 -18.329 -0.127 + FeCl+ 7.488e-020 5.595e-020 -19.126 -19.252 -0.127 + FeCl3 1.417e-020 1.656e-020 -19.849 -19.781 0.067 +Fe(2) 6.645e-019 + Fe+2 5.006e-019 1.149e-019 -18.301 -18.940 -0.639 + FeCl+ 7.488e-020 5.595e-020 -19.126 -19.252 -0.127 + FeSO4 4.660e-020 5.444e-020 -19.332 -19.264 0.067 + FeCO3 1.878e-020 2.194e-020 -19.726 -19.659 0.067 + FeHCO3+ 1.573e-020 1.175e-020 -19.803 -19.930 -0.127 + FeOH+ 7.913e-021 5.912e-021 -20.102 -20.228 -0.127 + FeHSO4+ 2.886e-027 2.156e-027 -26.540 -26.666 -0.127 +Fe(3) 3.711e-008 + Fe(OH)3 2.841e-008 3.318e-008 -7.547 -7.479 0.067 + Fe(OH)4- 6.591e-009 4.924e-009 -8.181 -8.308 -0.127 + Fe(OH)2+ 2.118e-009 1.583e-009 -8.674 -8.801 -0.127 + FeOH+2 9.425e-014 2.937e-014 -13.026 -13.532 -0.506 + FeSO4+ 1.093e-018 8.167e-019 -17.961 -18.088 -0.127 + FeCl+2 9.557e-019 2.978e-019 -18.020 -18.526 -0.506 + FeCl2+ 6.281e-019 4.693e-019 -18.202 -18.329 -0.127 + Fe+3 3.509e-019 2.796e-020 -18.455 -19.554 -1.099 + Fe(SO4)2- 6.372e-020 4.761e-020 -19.196 -19.322 -0.127 + FeCl3 1.417e-020 1.656e-020 -19.849 -19.781 0.067 + Fe2(OH)2+4 2.462e-024 2.322e-026 -23.609 -25.634 -2.025 + FeHSO4+2 4.228e-026 1.318e-026 -25.374 -25.880 -0.506 + Fe3(OH)4+5 1.122e-029 7.679e-033 -28.950 -32.115 -3.165 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.470 -44.402 0.067 +K 1.058e-002 + K+ 1.042e-002 6.495e-003 -1.982 -2.187 -0.205 + KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127 + KOH 3.137e-009 3.665e-009 -8.503 -8.436 0.067 +Mg 5.507e-002 + Mg+2 4.742e-002 1.371e-002 -1.324 -1.863 -0.539 + MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067 + MgHCO3+ 2.195e-004 1.640e-004 -3.658 -3.785 -0.127 + MgCO3 8.913e-005 1.041e-004 -4.050 -3.982 0.067 + MgOH+ 1.084e-005 8.100e-006 -4.965 -5.092 -0.127 +Mn(2) 3.773e-009 + Mn+2 2.171e-009 4.982e-010 -8.663 -9.303 -0.639 + MnCl+ 9.582e-010 7.160e-010 -9.019 -9.145 -0.127 + MnCO3 2.696e-010 3.150e-010 -9.569 -9.502 0.067 + MnSO4 2.021e-010 2.360e-010 -9.695 -9.627 0.067 + MnCl2 9.439e-011 1.103e-010 -10.025 -9.958 0.067 + MnHCO3+ 6.077e-011 4.541e-011 -10.216 -10.343 -0.127 + MnCl3- 1.434e-011 1.071e-011 -10.844 -10.970 -0.127 + MnOH+ 2.789e-012 2.084e-012 -11.555 -11.681 -0.127 + Mn(NO3)2 1.375e-020 1.607e-020 -19.862 -19.794 0.067 +Mn(3) 5.993e-026 + Mn+3 5.993e-026 4.349e-027 -25.222 -26.362 -1.139 +N(-3) 1.724e-006 + NH4+ 1.609e-006 9.049e-007 -5.794 -6.043 -0.250 + NH3 7.326e-008 8.558e-008 -7.135 -7.068 0.067 + NH4SO4- 4.157e-008 3.106e-008 -7.381 -7.508 -0.127 +N(5) 4.847e-006 + NO3- 4.847e-006 2.846e-006 -5.314 -5.546 -0.231 + Mn(NO3)2 1.375e-020 1.607e-020 -19.862 -19.794 0.067 +Na 4.854e-001 + Na+ 4.791e-001 3.387e-001 -0.320 -0.470 -0.151 + NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127 + NaHCO3 1.667e-004 1.948e-004 -3.778 -3.710 0.067 + NaCO3- 6.718e-005 5.020e-005 -4.173 -4.299 -0.127 + NaOH 3.117e-007 3.641e-007 -6.506 -6.439 0.067 +O(0) 4.377e-004 + O2 2.189e-004 2.556e-004 -3.660 -3.592 0.067 +S(6) 2.926e-002 + SO4-2 1.463e-002 2.664e-003 -1.835 -2.574 -0.740 + MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067 + NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127 + CaSO4 1.083e-003 1.266e-003 -2.965 -2.898 0.067 + KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127 + NH4SO4- 4.157e-008 3.106e-008 -7.381 -7.508 -0.127 + HSO4- 2.089e-009 1.561e-009 -8.680 -8.807 -0.127 + MnSO4 2.021e-010 2.360e-010 -9.695 -9.627 0.067 + CaHSO4+ 5.979e-011 4.467e-011 -10.223 -10.350 -0.127 + FeSO4+ 1.093e-018 8.167e-019 -17.961 -18.088 -0.127 + Fe(SO4)2- 6.372e-020 4.761e-020 -19.196 -19.322 -0.127 + FeSO4 4.660e-020 5.444e-020 -19.332 -19.264 0.067 + FeHSO4+2 4.228e-026 1.318e-026 -25.374 -25.880 -0.506 + FeHSO4+ 2.886e-027 2.156e-027 -26.540 -26.666 -0.127 +Si 7.382e-005 + H4SiO4 7.110e-005 8.306e-005 -4.148 -4.081 0.067 + H3SiO4- 2.720e-006 2.032e-006 -5.565 -5.692 -0.127 + H2SiO4-2 7.362e-011 2.294e-011 -10.133 -10.639 -0.506 +U(4) 1.034e-021 + U(OH)5- 1.034e-021 7.725e-022 -20.985 -21.112 -0.127 + U(OH)4 1.652e-025 1.930e-025 -24.782 -24.715 0.067 + U+4 0.000e+000 0.000e+000 -46.997 -49.022 -2.025 +U(5) 1.622e-018 + UO2+ 1.622e-018 1.212e-018 -17.790 -17.916 -0.127 +U(6) 1.437e-008 + UO2(CO3)3-4 1.255e-008 1.184e-010 -7.901 -9.927 -2.025 + UO2(CO3)2-2 1.814e-009 5.653e-010 -8.741 -9.248 -0.506 + UO2CO3 7.429e-012 8.678e-012 -11.129 -11.062 0.067 + UO2OH+ 3.385e-014 2.530e-014 -13.470 -13.597 -0.127 + UO2+2 3.019e-016 9.409e-017 -15.520 -16.026 -0.506 + (UO2)2(OH)2+2 1.780e-021 5.547e-022 -20.750 -21.256 -0.506 + (UO2)3(OH)5+ 2.908e-023 2.173e-023 -22.536 -22.663 -0.127 ------------------------------Saturation indices------------------------------- diff --git a/ex10 b/ex10 index ceae320d..de337b96 100644 --- a/ex10 +++ b/ex10 @@ -33,7 +33,7 @@ REACTION 1 .005 in 500 steps PRINT -reset false - -echo true + -echo true -user_print true USER_PRINT -start @@ -87,15 +87,31 @@ USER_PUNCH 300 PUNCH S_S("Aragonite") # Moles aragonite 310 PUNCH S_S("Strontianite") # Moles Strontianite -end +USER_GRAPH Example 10 + -headings x_Aragonite x_Srontianite + -chart_title "Aragonite-Strontianite Solid Solution" + -axis_titles "Log(SrCO3 ADDED, IN MOLES)" "Log(MOLE FRACTION OF COMPONENT)" + -axis_scale x_axis -5 1 1 1 + -axis_scale y_axis -5 0.1 1 1 + -connect_simulations true + -start + 10 sum = (S_S("Strontianite") + S_S("Aragonite")) + 20 IF sum = 0 THEN GOTO 70 + 30 xb = S_S("Strontianite")/ sum + 40 xc = S_S("Aragonite")/ sum + 50 PLOT_XY LOG10(RXN), LOG10(xc), line_w = 2, symbol_size = 0 + 60 PLOT_XY LOG10(RXN), LOG10(xb), line_w = 2, symbol_size = 0 + 70 rem + -end END # -# Total of 0.001 to 0.1 moles of SrCO3 added +# Total of 0.005 to 0.1 moles of SrCO3 added # USE solution 1 USE solid_solution 1 REACTION 1 SrCO3 1.0 - .1 in 100 steps + .1 in 20 steps END # # Total of 0.1 to 10 moles of SrCO3 added @@ -105,4 +121,4 @@ USE solid_solution 1 REACTION 1 SrCO3 1.0 10.0 in 100 steps -END +END \ No newline at end of file diff --git a/ex10.out b/ex10.out index 434f7bd3..709a303b 100644 --- a/ex10.out +++ b/ex10.out @@ -112,8 +112,8 @@ Initial solution 1. Elements Molality Moles - C 7.864e-03 7.864e-03 - Ca 3.932e-03 3.932e-03 + C 7.864e-003 7.864e-003 + Ca 3.932e-003 3.932e-003 ----------------------------Description of solution---------------------------- @@ -122,42 +122,42 @@ Initial solution 1. Specific Conductance (uS/cm, 25 oC) = 677 Density (g/cm3) = 0.99756 Activity of water = 1.000 - Ionic strength = 1.105e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.864e-03 - Total CO2 (mol/kg) = 7.864e-03 + Ionic strength = 1.105e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 7.864e-003 + Total CO2 (mol/kg) = 7.864e-003 Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.068e-17 + Electrical balance (eq) = 6.898e-017 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 - Total H = 1.110200e+02 - Total O = 5.552965e+01 + Total H = 1.110200e+002 + Total O = 5.552965e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.039e-06 9.312e-07 -5.983 -6.031 -0.048 - H+ 1.181e-08 1.075e-08 -7.928 -7.969 -0.041 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -75.157 -75.156 0.001 -C(4) 7.864e-03 - HCO3- 7.325e-03 6.602e-03 -2.135 -2.180 -0.045 - CaHCO3+ 2.216e-04 1.997e-04 -3.654 -3.700 -0.045 - CO2 1.592e-04 1.596e-04 -3.798 -3.797 0.001 - CaCO3 1.145e-04 1.147e-04 -3.941 -3.940 0.001 - CO3-2 4.365e-05 2.881e-05 -4.360 -4.541 -0.181 -Ca 3.932e-03 - Ca+2 3.596e-03 2.371e-03 -2.444 -2.625 -0.181 - CaHCO3+ 2.216e-04 1.997e-04 -3.654 -3.700 -0.045 - CaCO3 1.145e-04 1.147e-04 -3.941 -3.940 0.001 - CaOH+ 4.077e-08 3.661e-08 -7.390 -7.436 -0.047 -H(0) 1.632e-27 - H2 8.158e-28 8.179e-28 -27.088 -27.087 0.001 -O(0) 1.243e-38 - O2 6.213e-39 6.229e-39 -38.207 -38.206 0.001 + OH- 1.039e-006 9.312e-007 -5.983 -6.031 -0.048 + H+ 1.181e-008 1.075e-008 -7.928 -7.969 -0.041 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -75.157 -75.156 0.001 +C(4) 7.864e-003 + HCO3- 7.325e-003 6.602e-003 -2.135 -2.180 -0.045 + CaHCO3+ 2.216e-004 1.997e-004 -3.654 -3.700 -0.045 + CO2 1.592e-004 1.596e-004 -3.798 -3.797 0.001 + CaCO3 1.145e-004 1.147e-004 -3.941 -3.940 0.001 + CO3-2 4.365e-005 2.881e-005 -4.360 -4.541 -0.181 +Ca 3.932e-003 + Ca+2 3.596e-003 2.371e-003 -2.444 -2.625 -0.181 + CaHCO3+ 2.216e-004 1.997e-004 -3.654 -3.700 -0.045 + CaCO3 1.145e-004 1.147e-004 -3.941 -3.940 0.001 + CaOH+ 4.077e-008 3.661e-008 -7.390 -7.436 -0.047 +H(0) 1.632e-027 + H2 8.158e-028 8.179e-028 -27.088 -27.087 0.001 +O(0) 1.243e-038 + O2 6.213e-039 6.229e-039 -38.207 -38.206 0.001 ------------------------------Saturation indices------------------------------- @@ -186,71 +186,71 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Aragonite -0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.605e-03 -CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02 +Aragonite 0.00 -8.34 -8.34 1.000e+001 9.993e+000 -6.605e-003 +CO2(g) -0.01 -1.48 -1.47 1.000e+001 9.961e+000 -3.944e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.392e-02 5.391e-02 - Ca 1.054e-02 1.054e-02 + C 5.392e-002 5.391e-002 + Ca 1.054e-002 1.054e-002 ----------------------------Description of solution---------------------------- pH = 6.063 Charge balance - pe = -0.555 Adjusted to redox equilibrium + pe = 11.814 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1695 Density (g/cm3) = 0.99842 Activity of water = 0.999 - Ionic strength = 2.906e-02 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 2.108e-02 - Total CO2 (mol/kg) = 5.392e-02 + Ionic strength = 2.906e-002 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 2.108e-002 + Total CO2 (mol/kg) = 5.392e-002 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.940e-13 + Electrical balance (eq) = 2.322e-012 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 11 - Total H = 1.110200e+02 - Total O = 5.562835e+01 + Iterations = 10 + Total H = 1.110200e+002 + Total O = 5.562835e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 9.885e-07 8.654e-07 -6.005 -6.063 -0.058 - OH- 1.366e-08 1.155e-08 -7.865 -7.937 -0.073 - H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 -C(-4) 7.043e-22 - CH4 7.043e-22 7.091e-22 -21.152 -21.149 0.003 -C(4) 5.392e-02 - CO2 3.285e-02 3.307e-02 -1.483 -1.481 0.003 - HCO3- 1.979e-02 1.698e-02 -1.703 -1.770 -0.067 - CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067 - CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 - CO3-2 1.700e-06 9.199e-07 -5.770 -6.036 -0.267 -Ca 1.054e-02 - Ca+2 9.265e-03 5.015e-03 -2.033 -2.300 -0.267 - CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067 - CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 - CaOH+ 1.128e-09 9.606e-10 -8.948 -9.017 -0.070 -H(0) 1.359e-14 - H2 6.794e-15 6.839e-15 -14.168 -14.165 0.003 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.054 -64.051 0.003 + H+ 9.885e-007 8.654e-007 -6.005 -6.063 -0.058 + OH- 1.366e-008 1.155e-008 -7.865 -7.937 -0.073 + H2O 5.551e+001 9.989e-001 1.744 -0.000 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.104 -120.101 0.003 +C(4) 5.392e-002 + CO2 3.285e-002 3.307e-002 -1.483 -1.481 0.003 + HCO3- 1.979e-002 1.698e-002 -1.703 -1.770 -0.067 + CaHCO3+ 1.266e-003 1.086e-003 -2.897 -2.964 -0.067 + CaCO3 7.698e-006 7.750e-006 -5.114 -5.111 0.003 + CO3-2 1.700e-006 9.199e-007 -5.770 -6.036 -0.267 +Ca 1.054e-002 + Ca+2 9.265e-003 5.015e-003 -2.033 -2.300 -0.267 + CaHCO3+ 1.266e-003 1.086e-003 -2.897 -2.964 -0.067 + CaCO3 7.698e-006 7.750e-006 -5.114 -5.111 0.003 + CaOH+ 1.128e-009 9.606e-010 -8.948 -9.017 -0.070 +H(0) 2.485e-039 + H2 1.242e-039 1.251e-039 -38.906 -38.903 0.003 +O(0) 5.283e-015 + O2 2.642e-015 2.659e-015 -14.578 -14.575 0.003 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.00 -8.34 -8.34 CaCO3 + Aragonite 0.00 -8.34 -8.34 CaCO3 Calcite 0.14 -8.34 -8.48 CaCO3 - CH4(g) -18.29 -21.15 -2.86 CH4 + CH4(g) -117.24 -120.10 -2.86 CH4 CO2(g) -0.01 -1.48 -1.47 CO2 - H2(g) -11.01 -14.16 -3.15 H2 + H2(g) -35.75 -38.90 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.16 -64.05 -2.89 O2 + O2(g) -11.68 -14.58 -2.89 O2 ------------------ @@ -321,7812 +321,6788 @@ Reading input data for simulation 4. 300 PUNCH S_S("Aragonite") # Moles aragonite 310 PUNCH S_S("Strontianite") # Moles Strontianite end + USER_GRAPH Example 10 + -headings x_Aragonite x_Srontianite + -chart_title "Aragonite-Strontianite Solid Solution" + -axis_titles "Log(SrCO3 ADDED, IN MOLES)" "Log(MOLE FRACTION OF COMPONENT)" + -axis_scale x_axis -5 1 1 1 + -axis_scale y_axis -5 0.1 1 1 + -connect_simulations true + -start + 10 sum = (S_S("Strontianite") + S_S("Aragonite")) + 20 IF sum = 0 THEN GOTO 70 + 30 xb = S_S("Strontianite")/ sum + 40 xc = S_S("Aragonite")/ sum + 50 PLOT_XY LOG10(RXN), LOG10(xc), line_w = 2, symbol_size = 0 + 60 PLOT_XY LOG10(RXN), LOG10(xb), line_w = 2, symbol_size = 0 + 70 rem + -end END ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 1 -SrCO3 added: 1.0000e-05 -Log Sigma pi: -8.3356e+00 -XAragonite: 9.9996e-01 -XStrontianite: 4.2096e-05 -XCa: 9.9905e-01 -XSr: 9.4867e-04 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0000e-005 +Log Sigma pi: -8.3356e+000 +XAragonite: 9.9996e-001 +XStrontianite: 4.2096e-005 +XCa: 9.9905e-001 +XSr: 9.4867e-004 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 2 -SrCO3 added: 2.0000e-05 -Log Sigma pi: -8.3352e+00 -XAragonite: 9.9992e-01 -XStrontianite: 8.4301e-05 -XCa: 9.9810e-01 -XSr: 1.8967e-03 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.0000e-005 +Log Sigma pi: -8.3352e+000 +XAragonite: 9.9992e-001 +XStrontianite: 8.4301e-005 +XCa: 9.9810e-001 +XSr: 1.8967e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 3 -SrCO3 added: 3.0000e-05 -Log Sigma pi: -8.3348e+00 -XAragonite: 9.9987e-01 -XStrontianite: 1.2662e-04 -XCa: 9.9716e-01 -XSr: 2.8440e-03 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.0000e-005 +Log Sigma pi: -8.3348e+000 +XAragonite: 9.9987e-001 +XStrontianite: 1.2662e-004 +XCa: 9.9716e-001 +XSr: 2.8440e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 4 -SrCO3 added: 4.0000e-05 -Log Sigma pi: -8.3345e+00 -XAragonite: 9.9983e-01 -XStrontianite: 1.6904e-04 -XCa: 9.9621e-01 -XSr: 3.7906e-03 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.0000e-005 +Log Sigma pi: -8.3345e+000 +XAragonite: 9.9983e-001 +XStrontianite: 1.6904e-004 +XCa: 9.9621e-001 +XSr: 3.7906e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 5 -SrCO3 added: 5.0000e-05 -Log Sigma pi: -8.3341e+00 -XAragonite: 9.9979e-01 -XStrontianite: 2.1158e-04 -XCa: 9.9526e-01 -XSr: 4.7366e-03 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.0000e-005 +Log Sigma pi: -8.3341e+000 +XAragonite: 9.9979e-001 +XStrontianite: 2.1158e-004 +XCa: 9.9526e-001 +XSr: 4.7366e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 6 -SrCO3 added: 6.0000e-05 -Log Sigma pi: -8.3337e+00 -XAragonite: 9.9975e-01 -XStrontianite: 2.5422e-04 -XCa: 9.9432e-01 -XSr: 5.6819e-03 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.0000e-005 +Log Sigma pi: -8.3337e+000 +XAragonite: 9.9975e-001 +XStrontianite: 2.5422e-004 +XCa: 9.9432e-001 +XSr: 5.6819e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 7 -SrCO3 added: 7.0000e-05 -Log Sigma pi: -8.3333e+00 -XAragonite: 9.9970e-01 -XStrontianite: 2.9698e-04 -XCa: 9.9337e-01 -XSr: 6.6265e-03 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.0000e-005 +Log Sigma pi: -8.3333e+000 +XAragonite: 9.9970e-001 +XStrontianite: 2.9698e-004 +XCa: 9.9337e-001 +XSr: 6.6265e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 8 -SrCO3 added: 8.0000e-05 -Log Sigma pi: -8.3329e+00 -XAragonite: 9.9966e-01 -XStrontianite: 3.3985e-04 -XCa: 9.9243e-01 -XSr: 7.5705e-03 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.0000e-005 +Log Sigma pi: -8.3329e+000 +XAragonite: 9.9966e-001 +XStrontianite: 3.3985e-004 +XCa: 9.9243e-001 +XSr: 7.5705e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 9 -SrCO3 added: 9.0000e-05 -Log Sigma pi: -8.3325e+00 -XAragonite: 9.9962e-01 -XStrontianite: 3.8284e-04 -XCa: 9.9149e-01 -XSr: 8.5137e-03 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.0000e-005 +Log Sigma pi: -8.3325e+000 +XAragonite: 9.9962e-001 +XStrontianite: 3.8284e-004 +XCa: 9.9149e-001 +XSr: 8.5137e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 10 -SrCO3 added: 1.0000e-04 -Log Sigma pi: -8.3321e+00 -XAragonite: 9.9957e-01 -XStrontianite: 4.2593e-04 -XCa: 9.9054e-01 -XSr: 9.4563e-03 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0000e-004 +Log Sigma pi: -8.3321e+000 +XAragonite: 9.9957e-001 +XStrontianite: 4.2593e-004 +XCa: 9.9054e-001 +XSr: 9.4563e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 11 -SrCO3 added: 1.1000e-04 -Log Sigma pi: -8.3318e+00 -XAragonite: 9.9953e-01 -XStrontianite: 4.6914e-04 -XCa: 9.8960e-01 -XSr: 1.0398e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.1000e-004 +Log Sigma pi: -8.3318e+000 +XAragonite: 9.9953e-001 +XStrontianite: 4.6914e-004 +XCa: 9.8960e-001 +XSr: 1.0398e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 12 -SrCO3 added: 1.2000e-04 -Log Sigma pi: -8.3314e+00 -XAragonite: 9.9949e-01 -XStrontianite: 5.1247e-04 -XCa: 9.8866e-01 -XSr: 1.1340e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.2000e-004 +Log Sigma pi: -8.3314e+000 +XAragonite: 9.9949e-001 +XStrontianite: 5.1247e-004 +XCa: 9.8866e-001 +XSr: 1.1340e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 13 -SrCO3 added: 1.3000e-04 -Log Sigma pi: -8.3310e+00 -XAragonite: 9.9944e-01 -XStrontianite: 5.5591e-04 -XCa: 9.8772e-01 -XSr: 1.2280e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.3000e-004 +Log Sigma pi: -8.3310e+000 +XAragonite: 9.9944e-001 +XStrontianite: 5.5591e-004 +XCa: 9.8772e-001 +XSr: 1.2280e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 14 -SrCO3 added: 1.4000e-04 -Log Sigma pi: -8.3306e+00 -XAragonite: 9.9940e-01 -XStrontianite: 5.9946e-04 -XCa: 9.8678e-01 -XSr: 1.3220e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.4000e-004 +Log Sigma pi: -8.3306e+000 +XAragonite: 9.9940e-001 +XStrontianite: 5.9946e-004 +XCa: 9.8678e-001 +XSr: 1.3220e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 15 -SrCO3 added: 1.5000e-04 -Log Sigma pi: -8.3302e+00 -XAragonite: 9.9936e-01 -XStrontianite: 6.4313e-04 -XCa: 9.8584e-01 -XSr: 1.4159e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.5000e-004 +Log Sigma pi: -8.3302e+000 +XAragonite: 9.9936e-001 +XStrontianite: 6.4313e-004 +XCa: 9.8584e-001 +XSr: 1.4159e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 16 -SrCO3 added: 1.6000e-04 -Log Sigma pi: -8.3298e+00 -XAragonite: 9.9931e-01 -XStrontianite: 6.8692e-04 -XCa: 9.8490e-01 -XSr: 1.5098e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.6000e-004 +Log Sigma pi: -8.3298e+000 +XAragonite: 9.9931e-001 +XStrontianite: 6.8692e-004 +XCa: 9.8490e-001 +XSr: 1.5098e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 17 -SrCO3 added: 1.7000e-04 -Log Sigma pi: -8.3294e+00 -XAragonite: 9.9927e-01 -XStrontianite: 7.3082e-04 -XCa: 9.8396e-01 -XSr: 1.6036e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.7000e-004 +Log Sigma pi: -8.3294e+000 +XAragonite: 9.9927e-001 +XStrontianite: 7.3082e-004 +XCa: 9.8396e-001 +XSr: 1.6036e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 18 -SrCO3 added: 1.8000e-04 -Log Sigma pi: -8.3290e+00 -XAragonite: 9.9923e-01 -XStrontianite: 7.7484e-04 -XCa: 9.8303e-01 -XSr: 1.6973e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.8000e-004 +Log Sigma pi: -8.3290e+000 +XAragonite: 9.9923e-001 +XStrontianite: 7.7484e-004 +XCa: 9.8303e-001 +XSr: 1.6973e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 19 -SrCO3 added: 1.9000e-04 -Log Sigma pi: -8.3287e+00 -XAragonite: 9.9918e-01 -XStrontianite: 8.1897e-04 -XCa: 9.8209e-01 -XSr: 1.7909e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.9000e-004 +Log Sigma pi: -8.3287e+000 +XAragonite: 9.9918e-001 +XStrontianite: 8.1897e-004 +XCa: 9.8209e-001 +XSr: 1.7909e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 20 -SrCO3 added: 2.0000e-04 -Log Sigma pi: -8.3283e+00 -XAragonite: 9.9914e-01 -XStrontianite: 8.6323e-04 -XCa: 9.8115e-01 -XSr: 1.8845e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.0000e-004 +Log Sigma pi: -8.3283e+000 +XAragonite: 9.9914e-001 +XStrontianite: 8.6323e-004 +XCa: 9.8115e-001 +XSr: 1.8845e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 21 -SrCO3 added: 2.1000e-04 -Log Sigma pi: -8.3279e+00 -XAragonite: 9.9909e-01 -XStrontianite: 9.0760e-04 -XCa: 9.8022e-01 -XSr: 1.9780e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.1000e-004 +Log Sigma pi: -8.3279e+000 +XAragonite: 9.9909e-001 +XStrontianite: 9.0760e-004 +XCa: 9.8022e-001 +XSr: 1.9780e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 22 -SrCO3 added: 2.2000e-04 -Log Sigma pi: -8.3275e+00 -XAragonite: 9.9905e-01 -XStrontianite: 9.5209e-04 -XCa: 9.7929e-01 -XSr: 2.0715e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.2000e-004 +Log Sigma pi: -8.3275e+000 +XAragonite: 9.9905e-001 +XStrontianite: 9.5209e-004 +XCa: 9.7929e-001 +XSr: 2.0715e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 23 -SrCO3 added: 2.3000e-04 -Log Sigma pi: -8.3271e+00 -XAragonite: 9.9900e-01 -XStrontianite: 9.9670e-04 -XCa: 9.7835e-01 -XSr: 2.1649e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.3000e-004 +Log Sigma pi: -8.3271e+000 +XAragonite: 9.9900e-001 +XStrontianite: 9.9670e-004 +XCa: 9.7835e-001 +XSr: 2.1649e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 24 -SrCO3 added: 2.4000e-04 -Log Sigma pi: -8.3267e+00 -XAragonite: 9.9896e-01 -XStrontianite: 1.0414e-03 -XCa: 9.7742e-01 -XSr: 2.2582e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.4000e-004 +Log Sigma pi: -8.3267e+000 +XAragonite: 9.9896e-001 +XStrontianite: 1.0414e-003 +XCa: 9.7742e-001 +XSr: 2.2582e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 25 -SrCO3 added: 2.5000e-04 -Log Sigma pi: -8.3263e+00 -XAragonite: 9.9891e-01 -XStrontianite: 1.0863e-03 -XCa: 9.7649e-01 -XSr: 2.3514e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.5000e-004 +Log Sigma pi: -8.3263e+000 +XAragonite: 9.9891e-001 +XStrontianite: 1.0863e-003 +XCa: 9.7649e-001 +XSr: 2.3514e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 26 -SrCO3 added: 2.6000e-04 -Log Sigma pi: -8.3259e+00 -XAragonite: 9.9887e-01 -XStrontianite: 1.1313e-03 -XCa: 9.7555e-01 -XSr: 2.4446e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.6000e-004 +Log Sigma pi: -8.3259e+000 +XAragonite: 9.9887e-001 +XStrontianite: 1.1313e-003 +XCa: 9.7555e-001 +XSr: 2.4446e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 27 -SrCO3 added: 2.7000e-04 -Log Sigma pi: -8.3256e+00 -XAragonite: 9.9882e-01 -XStrontianite: 1.1764e-03 -XCa: 9.7462e-01 -XSr: 2.5377e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.7000e-004 +Log Sigma pi: -8.3256e+000 +XAragonite: 9.9882e-001 +XStrontianite: 1.1764e-003 +XCa: 9.7462e-001 +XSr: 2.5377e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 28 -SrCO3 added: 2.8000e-04 -Log Sigma pi: -8.3252e+00 -XAragonite: 9.9878e-01 -XStrontianite: 1.2216e-03 -XCa: 9.7369e-01 -XSr: 2.6308e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.8000e-004 +Log Sigma pi: -8.3252e+000 +XAragonite: 9.9878e-001 +XStrontianite: 1.2216e-003 +XCa: 9.7369e-001 +XSr: 2.6308e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 29 -SrCO3 added: 2.9000e-04 -Log Sigma pi: -8.3248e+00 -XAragonite: 9.9873e-01 -XStrontianite: 1.2669e-03 -XCa: 9.7276e-01 -XSr: 2.7238e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.9000e-004 +Log Sigma pi: -8.3248e+000 +XAragonite: 9.9873e-001 +XStrontianite: 1.2669e-003 +XCa: 9.7276e-001 +XSr: 2.7238e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 30 -SrCO3 added: 3.0000e-04 -Log Sigma pi: -8.3244e+00 -XAragonite: 9.9869e-01 -XStrontianite: 1.3124e-03 -XCa: 9.7183e-01 -XSr: 2.8167e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.0000e-004 +Log Sigma pi: -8.3244e+000 +XAragonite: 9.9869e-001 +XStrontianite: 1.3124e-003 +XCa: 9.7183e-001 +XSr: 2.8167e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 31 -SrCO3 added: 3.1000e-04 -Log Sigma pi: -8.3240e+00 -XAragonite: 9.9864e-01 -XStrontianite: 1.3580e-03 -XCa: 9.7090e-01 -XSr: 2.9095e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.1000e-004 +Log Sigma pi: -8.3240e+000 +XAragonite: 9.9864e-001 +XStrontianite: 1.3580e-003 +XCa: 9.7090e-001 +XSr: 2.9095e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 32 -SrCO3 added: 3.2000e-04 -Log Sigma pi: -8.3236e+00 -XAragonite: 9.9860e-01 -XStrontianite: 1.4037e-03 -XCa: 9.6998e-01 -XSr: 3.0023e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.2000e-004 +Log Sigma pi: -8.3236e+000 +XAragonite: 9.9860e-001 +XStrontianite: 1.4037e-003 +XCa: 9.6998e-001 +XSr: 3.0023e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 33 -SrCO3 added: 3.3000e-04 -Log Sigma pi: -8.3232e+00 -XAragonite: 9.9855e-01 -XStrontianite: 1.4495e-03 -XCa: 9.6905e-01 -XSr: 3.0950e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.3000e-004 +Log Sigma pi: -8.3232e+000 +XAragonite: 9.9855e-001 +XStrontianite: 1.4495e-003 +XCa: 9.6905e-001 +XSr: 3.0950e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 34 -SrCO3 added: 3.4000e-04 -Log Sigma pi: -8.3228e+00 -XAragonite: 9.9850e-01 -XStrontianite: 1.4955e-03 -XCa: 9.6812e-01 -XSr: 3.1877e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.4000e-004 +Log Sigma pi: -8.3228e+000 +XAragonite: 9.9850e-001 +XStrontianite: 1.4955e-003 +XCa: 9.6812e-001 +XSr: 3.1877e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 35 -SrCO3 added: 3.5000e-04 -Log Sigma pi: -8.3225e+00 -XAragonite: 9.9846e-01 -XStrontianite: 1.5416e-03 -XCa: 9.6720e-01 -XSr: 3.2802e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.5000e-004 +Log Sigma pi: -8.3225e+000 +XAragonite: 9.9846e-001 +XStrontianite: 1.5416e-003 +XCa: 9.6720e-001 +XSr: 3.2802e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 36 -SrCO3 added: 3.6000e-04 -Log Sigma pi: -8.3221e+00 -XAragonite: 9.9841e-01 -XStrontianite: 1.5878e-03 -XCa: 9.6627e-01 -XSr: 3.3727e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.6000e-004 +Log Sigma pi: -8.3221e+000 +XAragonite: 9.9841e-001 +XStrontianite: 1.5878e-003 +XCa: 9.6627e-001 +XSr: 3.3727e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 37 -SrCO3 added: 3.7000e-04 -Log Sigma pi: -8.3217e+00 -XAragonite: 9.9837e-01 -XStrontianite: 1.6341e-03 -XCa: 9.6535e-01 -XSr: 3.4652e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.7000e-004 +Log Sigma pi: -8.3217e+000 +XAragonite: 9.9837e-001 +XStrontianite: 1.6341e-003 +XCa: 9.6535e-001 +XSr: 3.4652e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 38 -SrCO3 added: 3.8000e-04 -Log Sigma pi: -8.3213e+00 -XAragonite: 9.9832e-01 -XStrontianite: 1.6806e-03 -XCa: 9.6442e-01 -XSr: 3.5576e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.8000e-004 +Log Sigma pi: -8.3213e+000 +XAragonite: 9.9832e-001 +XStrontianite: 1.6806e-003 +XCa: 9.6442e-001 +XSr: 3.5576e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 39 -SrCO3 added: 3.9000e-04 -Log Sigma pi: -8.3209e+00 -XAragonite: 9.9827e-01 -XStrontianite: 1.7272e-03 -XCa: 9.6350e-01 -XSr: 3.6499e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.9000e-004 +Log Sigma pi: -8.3209e+000 +XAragonite: 9.9827e-001 +XStrontianite: 1.7272e-003 +XCa: 9.6350e-001 +XSr: 3.6499e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 40 -SrCO3 added: 4.0000e-04 -Log Sigma pi: -8.3205e+00 -XAragonite: 9.9823e-01 -XStrontianite: 1.7739e-03 -XCa: 9.6258e-01 -XSr: 3.7421e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.0000e-004 +Log Sigma pi: -8.3205e+000 +XAragonite: 9.9823e-001 +XStrontianite: 1.7739e-003 +XCa: 9.6258e-001 +XSr: 3.7421e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 41 -SrCO3 added: 4.1000e-04 -Log Sigma pi: -8.3201e+00 -XAragonite: 9.9818e-01 -XStrontianite: 1.8208e-03 -XCa: 9.6166e-01 -XSr: 3.8343e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.1000e-004 +Log Sigma pi: -8.3201e+000 +XAragonite: 9.9818e-001 +XStrontianite: 1.8208e-003 +XCa: 9.6166e-001 +XSr: 3.8343e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 42 -SrCO3 added: 4.2000e-04 -Log Sigma pi: -8.3197e+00 -XAragonite: 9.9813e-01 -XStrontianite: 1.8677e-03 -XCa: 9.6074e-01 -XSr: 3.9264e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.2000e-004 +Log Sigma pi: -8.3197e+000 +XAragonite: 9.9813e-001 +XStrontianite: 1.8677e-003 +XCa: 9.6074e-001 +XSr: 3.9264e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 43 -SrCO3 added: 4.3000e-04 -Log Sigma pi: -8.3193e+00 -XAragonite: 9.9809e-01 -XStrontianite: 1.9149e-03 -XCa: 9.5982e-01 -XSr: 4.0184e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.3000e-004 +Log Sigma pi: -8.3193e+000 +XAragonite: 9.9809e-001 +XStrontianite: 1.9149e-003 +XCa: 9.5982e-001 +XSr: 4.0184e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 44 -SrCO3 added: 4.4000e-04 -Log Sigma pi: -8.3190e+00 -XAragonite: 9.9804e-01 -XStrontianite: 1.9621e-03 -XCa: 9.5890e-01 -XSr: 4.1104e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.4000e-004 +Log Sigma pi: -8.3190e+000 +XAragonite: 9.9804e-001 +XStrontianite: 1.9621e-003 +XCa: 9.5890e-001 +XSr: 4.1104e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 45 -SrCO3 added: 4.5000e-04 -Log Sigma pi: -8.3186e+00 -XAragonite: 9.9799e-01 -XStrontianite: 2.0095e-03 -XCa: 9.5798e-01 -XSr: 4.2023e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.5000e-004 +Log Sigma pi: -8.3186e+000 +XAragonite: 9.9799e-001 +XStrontianite: 2.0095e-003 +XCa: 9.5798e-001 +XSr: 4.2023e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 46 -SrCO3 added: 4.6000e-04 -Log Sigma pi: -8.3182e+00 -XAragonite: 9.9794e-01 -XStrontianite: 2.0570e-03 -XCa: 9.5706e-01 -XSr: 4.2941e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.6000e-004 +Log Sigma pi: -8.3182e+000 +XAragonite: 9.9794e-001 +XStrontianite: 2.0570e-003 +XCa: 9.5706e-001 +XSr: 4.2941e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 47 -SrCO3 added: 4.7000e-04 -Log Sigma pi: -8.3178e+00 -XAragonite: 9.9790e-01 -XStrontianite: 2.1046e-03 -XCa: 9.5614e-01 -XSr: 4.3859e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.7000e-004 +Log Sigma pi: -8.3178e+000 +XAragonite: 9.9790e-001 +XStrontianite: 2.1046e-003 +XCa: 9.5614e-001 +XSr: 4.3859e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 48 -SrCO3 added: 4.8000e-04 -Log Sigma pi: -8.3174e+00 -XAragonite: 9.9785e-01 -XStrontianite: 2.1524e-03 -XCa: 9.5522e-01 -XSr: 4.4776e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.8000e-004 +Log Sigma pi: -8.3174e+000 +XAragonite: 9.9785e-001 +XStrontianite: 2.1524e-003 +XCa: 9.5522e-001 +XSr: 4.4776e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 49 -SrCO3 added: 4.9000e-04 -Log Sigma pi: -8.3170e+00 -XAragonite: 9.9780e-01 -XStrontianite: 2.2003e-03 -XCa: 9.5431e-01 -XSr: 4.5692e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.9000e-004 +Log Sigma pi: -8.3170e+000 +XAragonite: 9.9780e-001 +XStrontianite: 2.2003e-003 +XCa: 9.5431e-001 +XSr: 4.5692e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 50 -SrCO3 added: 5.0000e-04 -Log Sigma pi: -8.3166e+00 -XAragonite: 9.9775e-01 -XStrontianite: 2.2484e-03 -XCa: 9.5339e-01 -XSr: 4.6608e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.0000e-004 +Log Sigma pi: -8.3166e+000 +XAragonite: 9.9775e-001 +XStrontianite: 2.2484e-003 +XCa: 9.5339e-001 +XSr: 4.6608e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 51 -SrCO3 added: 5.1000e-04 -Log Sigma pi: -8.3162e+00 -XAragonite: 9.9770e-01 -XStrontianite: 2.2966e-03 -XCa: 9.5248e-01 -XSr: 4.7523e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.1000e-004 +Log Sigma pi: -8.3162e+000 +XAragonite: 9.9770e-001 +XStrontianite: 2.2966e-003 +XCa: 9.5248e-001 +XSr: 4.7523e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 52 -SrCO3 added: 5.2000e-04 -Log Sigma pi: -8.3159e+00 -XAragonite: 9.9766e-01 -XStrontianite: 2.3449e-03 -XCa: 9.5156e-01 -XSr: 4.8437e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.2000e-004 +Log Sigma pi: -8.3159e+000 +XAragonite: 9.9766e-001 +XStrontianite: 2.3449e-003 +XCa: 9.5156e-001 +XSr: 4.8437e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 53 -SrCO3 added: 5.3000e-04 -Log Sigma pi: -8.3155e+00 -XAragonite: 9.9761e-01 -XStrontianite: 2.3933e-03 -XCa: 9.5065e-01 -XSr: 4.9351e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.3000e-004 +Log Sigma pi: -8.3155e+000 +XAragonite: 9.9761e-001 +XStrontianite: 2.3933e-003 +XCa: 9.5065e-001 +XSr: 4.9351e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 54 -SrCO3 added: 5.4000e-04 -Log Sigma pi: -8.3151e+00 -XAragonite: 9.9756e-01 -XStrontianite: 2.4419e-03 -XCa: 9.4974e-01 -XSr: 5.0264e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.4000e-004 +Log Sigma pi: -8.3151e+000 +XAragonite: 9.9756e-001 +XStrontianite: 2.4419e-003 +XCa: 9.4974e-001 +XSr: 5.0264e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 55 -SrCO3 added: 5.5000e-04 -Log Sigma pi: -8.3147e+00 -XAragonite: 9.9751e-01 -XStrontianite: 2.4907e-03 -XCa: 9.4882e-01 -XSr: 5.1176e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.5000e-004 +Log Sigma pi: -8.3147e+000 +XAragonite: 9.9751e-001 +XStrontianite: 2.4907e-003 +XCa: 9.4882e-001 +XSr: 5.1176e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 56 -SrCO3 added: 5.6000e-04 -Log Sigma pi: -8.3143e+00 -XAragonite: 9.9746e-01 -XStrontianite: 2.5395e-03 -XCa: 9.4791e-01 -XSr: 5.2088e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.6000e-004 +Log Sigma pi: -8.3143e+000 +XAragonite: 9.9746e-001 +XStrontianite: 2.5395e-003 +XCa: 9.4791e-001 +XSr: 5.2088e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 57 -SrCO3 added: 5.7000e-04 -Log Sigma pi: -8.3139e+00 -XAragonite: 9.9741e-01 -XStrontianite: 2.5885e-03 -XCa: 9.4700e-01 -XSr: 5.2999e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.7000e-004 +Log Sigma pi: -8.3139e+000 +XAragonite: 9.9741e-001 +XStrontianite: 2.5885e-003 +XCa: 9.4700e-001 +XSr: 5.2999e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 58 -SrCO3 added: 5.8000e-04 -Log Sigma pi: -8.3135e+00 -XAragonite: 9.9736e-01 -XStrontianite: 2.6377e-03 -XCa: 9.4609e-01 -XSr: 5.3909e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.8000e-004 +Log Sigma pi: -8.3135e+000 +XAragonite: 9.9736e-001 +XStrontianite: 2.6377e-003 +XCa: 9.4609e-001 +XSr: 5.3909e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 59 -SrCO3 added: 5.9000e-04 -Log Sigma pi: -8.3131e+00 -XAragonite: 9.9731e-01 -XStrontianite: 2.6870e-03 -XCa: 9.4518e-01 -XSr: 5.4819e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.9000e-004 +Log Sigma pi: -8.3131e+000 +XAragonite: 9.9731e-001 +XStrontianite: 2.6870e-003 +XCa: 9.4518e-001 +XSr: 5.4819e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 60 -SrCO3 added: 6.0000e-04 -Log Sigma pi: -8.3127e+00 -XAragonite: 9.9726e-01 -XStrontianite: 2.7364e-03 -XCa: 9.4427e-01 -XSr: 5.5728e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.0000e-004 +Log Sigma pi: -8.3127e+000 +XAragonite: 9.9726e-001 +XStrontianite: 2.7364e-003 +XCa: 9.4427e-001 +XSr: 5.5728e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 61 -SrCO3 added: 6.1000e-04 -Log Sigma pi: -8.3123e+00 -XAragonite: 9.9721e-01 -XStrontianite: 2.7860e-03 -XCa: 9.4336e-01 -XSr: 5.6636e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.1000e-004 +Log Sigma pi: -8.3123e+000 +XAragonite: 9.9721e-001 +XStrontianite: 2.7860e-003 +XCa: 9.4336e-001 +XSr: 5.6636e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 62 -SrCO3 added: 6.2000e-04 -Log Sigma pi: -8.3120e+00 -XAragonite: 9.9716e-01 -XStrontianite: 2.8357e-03 -XCa: 9.4246e-01 -XSr: 5.7544e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.2000e-004 +Log Sigma pi: -8.3120e+000 +XAragonite: 9.9716e-001 +XStrontianite: 2.8357e-003 +XCa: 9.4246e-001 +XSr: 5.7544e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 63 -SrCO3 added: 6.3000e-04 -Log Sigma pi: -8.3116e+00 -XAragonite: 9.9711e-01 -XStrontianite: 2.8856e-03 -XCa: 9.4155e-01 -XSr: 5.8451e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.3000e-004 +Log Sigma pi: -8.3116e+000 +XAragonite: 9.9711e-001 +XStrontianite: 2.8856e-003 +XCa: 9.4155e-001 +XSr: 5.8451e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 64 -SrCO3 added: 6.4000e-04 -Log Sigma pi: -8.3112e+00 -XAragonite: 9.9706e-01 -XStrontianite: 2.9356e-03 -XCa: 9.4064e-01 -XSr: 5.9357e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.4000e-004 +Log Sigma pi: -8.3112e+000 +XAragonite: 9.9706e-001 +XStrontianite: 2.9356e-003 +XCa: 9.4064e-001 +XSr: 5.9357e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 65 -SrCO3 added: 6.5000e-04 -Log Sigma pi: -8.3108e+00 -XAragonite: 9.9701e-01 -XStrontianite: 2.9857e-03 -XCa: 9.3974e-01 -XSr: 6.0263e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.5000e-004 +Log Sigma pi: -8.3108e+000 +XAragonite: 9.9701e-001 +XStrontianite: 2.9857e-003 +XCa: 9.3974e-001 +XSr: 6.0263e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 66 -SrCO3 added: 6.6000e-04 -Log Sigma pi: -8.3104e+00 -XAragonite: 9.9696e-01 -XStrontianite: 3.0360e-03 -XCa: 9.3883e-01 -XSr: 6.1167e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.6000e-004 +Log Sigma pi: -8.3104e+000 +XAragonite: 9.9696e-001 +XStrontianite: 3.0360e-003 +XCa: 9.3883e-001 +XSr: 6.1167e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 67 -SrCO3 added: 6.7000e-04 -Log Sigma pi: -8.3100e+00 -XAragonite: 9.9691e-01 -XStrontianite: 3.0864e-03 -XCa: 9.3793e-01 -XSr: 6.2072e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.7000e-004 +Log Sigma pi: -8.3100e+000 +XAragonite: 9.9691e-001 +XStrontianite: 3.0864e-003 +XCa: 9.3793e-001 +XSr: 6.2072e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 68 -SrCO3 added: 6.8000e-04 -Log Sigma pi: -8.3096e+00 -XAragonite: 9.9686e-01 -XStrontianite: 3.1370e-03 -XCa: 9.3702e-01 -XSr: 6.2975e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.8000e-004 +Log Sigma pi: -8.3096e+000 +XAragonite: 9.9686e-001 +XStrontianite: 3.1370e-003 +XCa: 9.3702e-001 +XSr: 6.2975e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 69 -SrCO3 added: 6.9000e-04 -Log Sigma pi: -8.3092e+00 -XAragonite: 9.9681e-01 -XStrontianite: 3.1878e-03 -XCa: 9.3612e-01 -XSr: 6.3878e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.9000e-004 +Log Sigma pi: -8.3092e+000 +XAragonite: 9.9681e-001 +XStrontianite: 3.1878e-003 +XCa: 9.3612e-001 +XSr: 6.3878e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 70 -SrCO3 added: 7.0000e-04 -Log Sigma pi: -8.3088e+00 -XAragonite: 9.9676e-01 -XStrontianite: 3.2386e-03 -XCa: 9.3522e-01 -XSr: 6.4780e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.0000e-004 +Log Sigma pi: -8.3088e+000 +XAragonite: 9.9676e-001 +XStrontianite: 3.2386e-003 +XCa: 9.3522e-001 +XSr: 6.4780e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 71 -SrCO3 added: 7.1000e-04 -Log Sigma pi: -8.3084e+00 -XAragonite: 9.9671e-01 -XStrontianite: 3.2897e-03 -XCa: 9.3432e-01 -XSr: 6.5682e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.1000e-004 +Log Sigma pi: -8.3084e+000 +XAragonite: 9.9671e-001 +XStrontianite: 3.2897e-003 +XCa: 9.3432e-001 +XSr: 6.5682e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 72 -SrCO3 added: 7.2000e-04 -Log Sigma pi: -8.3081e+00 -XAragonite: 9.9666e-01 -XStrontianite: 3.3409e-03 -XCa: 9.3342e-01 -XSr: 6.6583e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.2000e-004 +Log Sigma pi: -8.3081e+000 +XAragonite: 9.9666e-001 +XStrontianite: 3.3409e-003 +XCa: 9.3342e-001 +XSr: 6.6583e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 73 -SrCO3 added: 7.3000e-04 -Log Sigma pi: -8.3077e+00 -XAragonite: 9.9661e-01 -XStrontianite: 3.3922e-03 -XCa: 9.3252e-01 -XSr: 6.7483e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.3000e-004 +Log Sigma pi: -8.3077e+000 +XAragonite: 9.9661e-001 +XStrontianite: 3.3922e-003 +XCa: 9.3252e-001 +XSr: 6.7483e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 74 -SrCO3 added: 7.4000e-04 -Log Sigma pi: -8.3073e+00 -XAragonite: 9.9656e-01 -XStrontianite: 3.4437e-03 -XCa: 9.3162e-01 -XSr: 6.8383e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.4000e-004 +Log Sigma pi: -8.3073e+000 +XAragonite: 9.9656e-001 +XStrontianite: 3.4437e-003 +XCa: 9.3162e-001 +XSr: 6.8383e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 75 -SrCO3 added: 7.5000e-04 -Log Sigma pi: -8.3069e+00 -XAragonite: 9.9650e-01 -XStrontianite: 3.4953e-03 -XCa: 9.3072e-01 -XSr: 6.9282e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.5000e-004 +Log Sigma pi: -8.3069e+000 +XAragonite: 9.9650e-001 +XStrontianite: 3.4953e-003 +XCa: 9.3072e-001 +XSr: 6.9282e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 76 -SrCO3 added: 7.6000e-04 -Log Sigma pi: -8.3065e+00 -XAragonite: 9.9645e-01 -XStrontianite: 3.5471e-03 -XCa: 9.2982e-01 -XSr: 7.0180e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.6000e-004 +Log Sigma pi: -8.3065e+000 +XAragonite: 9.9645e-001 +XStrontianite: 3.5471e-003 +XCa: 9.2982e-001 +XSr: 7.0180e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 77 -SrCO3 added: 7.7000e-04 -Log Sigma pi: -8.3061e+00 -XAragonite: 9.9640e-01 -XStrontianite: 3.5990e-03 -XCa: 9.2892e-01 -XSr: 7.1077e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.7000e-004 +Log Sigma pi: -8.3061e+000 +XAragonite: 9.9640e-001 +XStrontianite: 3.5990e-003 +XCa: 9.2892e-001 +XSr: 7.1077e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 78 -SrCO3 added: 7.8000e-04 -Log Sigma pi: -8.3057e+00 -XAragonite: 9.9635e-01 -XStrontianite: 3.6511e-03 -XCa: 9.2803e-01 -XSr: 7.1974e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.8000e-004 +Log Sigma pi: -8.3057e+000 +XAragonite: 9.9635e-001 +XStrontianite: 3.6511e-003 +XCa: 9.2803e-001 +XSr: 7.1974e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 79 -SrCO3 added: 7.9000e-04 -Log Sigma pi: -8.3053e+00 -XAragonite: 9.9630e-01 -XStrontianite: 3.7034e-03 -XCa: 9.2713e-01 -XSr: 7.2870e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.9000e-004 +Log Sigma pi: -8.3053e+000 +XAragonite: 9.9630e-001 +XStrontianite: 3.7034e-003 +XCa: 9.2713e-001 +XSr: 7.2870e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 80 -SrCO3 added: 8.0000e-04 -Log Sigma pi: -8.3049e+00 -XAragonite: 9.9624e-01 -XStrontianite: 3.7558e-03 -XCa: 9.2623e-01 -XSr: 7.3766e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.0000e-004 +Log Sigma pi: -8.3049e+000 +XAragonite: 9.9624e-001 +XStrontianite: 3.7558e-003 +XCa: 9.2623e-001 +XSr: 7.3766e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 81 -SrCO3 added: 8.1000e-04 -Log Sigma pi: -8.3045e+00 -XAragonite: 9.9619e-01 -XStrontianite: 3.8083e-03 -XCa: 9.2534e-01 -XSr: 7.4661e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.1000e-004 +Log Sigma pi: -8.3045e+000 +XAragonite: 9.9619e-001 +XStrontianite: 3.8083e-003 +XCa: 9.2534e-001 +XSr: 7.4661e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 82 -SrCO3 added: 8.2000e-04 -Log Sigma pi: -8.3042e+00 -XAragonite: 9.9614e-01 -XStrontianite: 3.8611e-03 -XCa: 9.2445e-01 -XSr: 7.5555e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.2000e-004 +Log Sigma pi: -8.3042e+000 +XAragonite: 9.9614e-001 +XStrontianite: 3.8611e-003 +XCa: 9.2445e-001 +XSr: 7.5555e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 83 -SrCO3 added: 8.3000e-04 -Log Sigma pi: -8.3038e+00 -XAragonite: 9.9609e-01 -XStrontianite: 3.9139e-03 -XCa: 9.2355e-01 -XSr: 7.6448e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.3000e-004 +Log Sigma pi: -8.3038e+000 +XAragonite: 9.9609e-001 +XStrontianite: 3.9139e-003 +XCa: 9.2355e-001 +XSr: 7.6448e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 84 -SrCO3 added: 8.4000e-04 -Log Sigma pi: -8.3034e+00 -XAragonite: 9.9603e-01 -XStrontianite: 3.9670e-03 -XCa: 9.2266e-01 -XSr: 7.7341e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.4000e-004 +Log Sigma pi: -8.3034e+000 +XAragonite: 9.9603e-001 +XStrontianite: 3.9670e-003 +XCa: 9.2266e-001 +XSr: 7.7341e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 85 -SrCO3 added: 8.5000e-04 -Log Sigma pi: -8.3030e+00 -XAragonite: 9.9598e-01 -XStrontianite: 4.0202e-03 -XCa: 9.2177e-01 -XSr: 7.8233e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.5000e-004 +Log Sigma pi: -8.3030e+000 +XAragonite: 9.9598e-001 +XStrontianite: 4.0202e-003 +XCa: 9.2177e-001 +XSr: 7.8233e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 86 -SrCO3 added: 8.6000e-04 -Log Sigma pi: -8.3026e+00 -XAragonite: 9.9593e-01 -XStrontianite: 4.0735e-03 -XCa: 9.2088e-01 -XSr: 7.9125e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.6000e-004 +Log Sigma pi: -8.3026e+000 +XAragonite: 9.9593e-001 +XStrontianite: 4.0735e-003 +XCa: 9.2088e-001 +XSr: 7.9125e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 87 -SrCO3 added: 8.7000e-04 -Log Sigma pi: -8.3022e+00 -XAragonite: 9.9587e-01 -XStrontianite: 4.1270e-03 -XCa: 9.1998e-01 -XSr: 8.0016e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.7000e-004 +Log Sigma pi: -8.3022e+000 +XAragonite: 9.9587e-001 +XStrontianite: 4.1270e-003 +XCa: 9.1998e-001 +XSr: 8.0016e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 88 -SrCO3 added: 8.8000e-04 -Log Sigma pi: -8.3018e+00 -XAragonite: 9.9582e-01 -XStrontianite: 4.1807e-03 -XCa: 9.1909e-01 -XSr: 8.0906e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.8000e-004 +Log Sigma pi: -8.3018e+000 +XAragonite: 9.9582e-001 +XStrontianite: 4.1807e-003 +XCa: 9.1909e-001 +XSr: 8.0906e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 89 -SrCO3 added: 8.9000e-04 -Log Sigma pi: -8.3014e+00 -XAragonite: 9.9577e-01 -XStrontianite: 4.2346e-03 -XCa: 9.1820e-01 -XSr: 8.1795e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.9000e-004 +Log Sigma pi: -8.3014e+000 +XAragonite: 9.9577e-001 +XStrontianite: 4.2346e-003 +XCa: 9.1820e-001 +XSr: 8.1795e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 90 -SrCO3 added: 9.0000e-04 -Log Sigma pi: -8.3010e+00 -XAragonite: 9.9571e-01 -XStrontianite: 4.2886e-03 -XCa: 9.1732e-01 -XSr: 8.2684e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.0000e-004 +Log Sigma pi: -8.3010e+000 +XAragonite: 9.9571e-001 +XStrontianite: 4.2886e-003 +XCa: 9.1732e-001 +XSr: 8.2684e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 91 -SrCO3 added: 9.1000e-04 -Log Sigma pi: -8.3006e+00 -XAragonite: 9.9566e-01 -XStrontianite: 4.3427e-03 -XCa: 9.1643e-01 -XSr: 8.3572e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.1000e-004 +Log Sigma pi: -8.3006e+000 +XAragonite: 9.9566e-001 +XStrontianite: 4.3427e-003 +XCa: 9.1643e-001 +XSr: 8.3572e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 92 -SrCO3 added: 9.2000e-04 -Log Sigma pi: -8.3002e+00 -XAragonite: 9.9560e-01 -XStrontianite: 4.3971e-03 -XCa: 9.1554e-01 -XSr: 8.4460e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.2000e-004 +Log Sigma pi: -8.3002e+000 +XAragonite: 9.9560e-001 +XStrontianite: 4.3971e-003 +XCa: 9.1554e-001 +XSr: 8.4460e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 93 -SrCO3 added: 9.3000e-04 -Log Sigma pi: -8.2999e+00 -XAragonite: 9.9555e-01 -XStrontianite: 4.4516e-03 -XCa: 9.1465e-01 -XSr: 8.5347e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.3000e-004 +Log Sigma pi: -8.2999e+000 +XAragonite: 9.9555e-001 +XStrontianite: 4.4516e-003 +XCa: 9.1465e-001 +XSr: 8.5347e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 94 -SrCO3 added: 9.4000e-04 -Log Sigma pi: -8.2995e+00 -XAragonite: 9.9549e-01 -XStrontianite: 4.5062e-03 -XCa: 9.1377e-01 -XSr: 8.6233e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.4000e-004 +Log Sigma pi: -8.2995e+000 +XAragonite: 9.9549e-001 +XStrontianite: 4.5062e-003 +XCa: 9.1377e-001 +XSr: 8.6233e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 95 -SrCO3 added: 9.5000e-04 -Log Sigma pi: -8.2991e+00 -XAragonite: 9.9544e-01 -XStrontianite: 4.5611e-03 -XCa: 9.1288e-01 -XSr: 8.7118e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.5000e-004 +Log Sigma pi: -8.2991e+000 +XAragonite: 9.9544e-001 +XStrontianite: 4.5611e-003 +XCa: 9.1288e-001 +XSr: 8.7118e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 96 -SrCO3 added: 9.6000e-04 -Log Sigma pi: -8.2987e+00 -XAragonite: 9.9538e-01 -XStrontianite: 4.6161e-03 -XCa: 9.1200e-01 -XSr: 8.8003e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.6000e-004 +Log Sigma pi: -8.2987e+000 +XAragonite: 9.9538e-001 +XStrontianite: 4.6161e-003 +XCa: 9.1200e-001 +XSr: 8.8003e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 97 -SrCO3 added: 9.7000e-04 -Log Sigma pi: -8.2983e+00 -XAragonite: 9.9533e-01 -XStrontianite: 4.6713e-03 -XCa: 9.1111e-01 -XSr: 8.8887e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.7000e-004 +Log Sigma pi: -8.2983e+000 +XAragonite: 9.9533e-001 +XStrontianite: 4.6713e-003 +XCa: 9.1111e-001 +XSr: 8.8887e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 98 -SrCO3 added: 9.8000e-04 -Log Sigma pi: -8.2979e+00 -XAragonite: 9.9527e-01 -XStrontianite: 4.7266e-03 -XCa: 9.1023e-01 -XSr: 8.9770e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.8000e-004 +Log Sigma pi: -8.2979e+000 +XAragonite: 9.9527e-001 +XStrontianite: 4.7266e-003 +XCa: 9.1023e-001 +XSr: 8.9770e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 99 -SrCO3 added: 9.9000e-04 -Log Sigma pi: -8.2975e+00 -XAragonite: 9.9522e-01 -XStrontianite: 4.7821e-03 -XCa: 9.0935e-01 -XSr: 9.0653e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.9000e-004 +Log Sigma pi: -8.2975e+000 +XAragonite: 9.9522e-001 +XStrontianite: 4.7821e-003 +XCa: 9.0935e-001 +XSr: 9.0653e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 100 -SrCO3 added: 1.0000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 9.8567e-01 -XStrontianite: 1.4329e-02 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 9.8567e-001 +XStrontianite: 1.4329e-002 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 101 -SrCO3 added: 1.0100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 9.7071e-01 -XStrontianite: 2.9286e-02 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 9.7071e-001 +XStrontianite: 2.9286e-002 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 102 -SrCO3 added: 1.0200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 9.5620e-01 -XStrontianite: 4.3796e-02 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 9.5620e-001 +XStrontianite: 4.3796e-002 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 103 -SrCO3 added: 1.0300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 9.4212e-01 -XStrontianite: 5.7879e-02 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 9.4212e-001 +XStrontianite: 5.7879e-002 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 104 -SrCO3 added: 1.0400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 9.2845e-01 -XStrontianite: 7.1552e-02 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 9.2845e-001 +XStrontianite: 7.1552e-002 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 105 -SrCO3 added: 1.0500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 9.1516e-01 -XStrontianite: 8.4835e-02 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 9.1516e-001 +XStrontianite: 8.4835e-002 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 106 -SrCO3 added: 1.0600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 9.0226e-01 -XStrontianite: 9.7743e-02 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 9.0226e-001 +XStrontianite: 9.7743e-002 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 107 -SrCO3 added: 1.0700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 8.8971e-01 -XStrontianite: 1.1029e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.8971e-001 +XStrontianite: 1.1029e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 108 -SrCO3 added: 1.0800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 8.7750e-01 -XStrontianite: 1.2250e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.7750e-001 +XStrontianite: 1.2250e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 109 -SrCO3 added: 1.0900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 8.6563e-01 -XStrontianite: 1.3437e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.6563e-001 +XStrontianite: 1.3437e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 110 -SrCO3 added: 1.1000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 8.5407e-01 -XStrontianite: 1.4593e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.1000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.5407e-001 +XStrontianite: 1.4593e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 111 -SrCO3 added: 1.1100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 8.4282e-01 -XStrontianite: 1.5718e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.1100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.4282e-001 +XStrontianite: 1.5718e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 112 -SrCO3 added: 1.1200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 8.3186e-01 -XStrontianite: 1.6814e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.1200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.3186e-001 +XStrontianite: 1.6814e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 113 -SrCO3 added: 1.1300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 8.2118e-01 -XStrontianite: 1.7882e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.1300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.2118e-001 +XStrontianite: 1.7882e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 114 -SrCO3 added: 1.1400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 8.1077e-01 -XStrontianite: 1.8923e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.1400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.1077e-001 +XStrontianite: 1.8923e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 115 -SrCO3 added: 1.1500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 8.0063e-01 -XStrontianite: 1.9937e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.1500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.0063e-001 +XStrontianite: 1.9937e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 116 -SrCO3 added: 1.1600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 7.9073e-01 -XStrontianite: 2.0927e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.1600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.9073e-001 +XStrontianite: 2.0927e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 117 -SrCO3 added: 1.1700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 7.8107e-01 -XStrontianite: 2.1893e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.1700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.8107e-001 +XStrontianite: 2.1893e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 118 -SrCO3 added: 1.1800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 7.7165e-01 -XStrontianite: 2.2835e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.1800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.7165e-001 +XStrontianite: 2.2835e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 119 -SrCO3 added: 1.1900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 7.6246e-01 -XStrontianite: 2.3754e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.1900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.6246e-001 +XStrontianite: 2.3754e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 120 -SrCO3 added: 1.2000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 7.5348e-01 -XStrontianite: 2.4652e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.2000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.5348e-001 +XStrontianite: 2.4652e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 121 -SrCO3 added: 1.2100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 7.4470e-01 -XStrontianite: 2.5530e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.2100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.4470e-001 +XStrontianite: 2.5530e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 122 -SrCO3 added: 1.2200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 7.3613e-01 -XStrontianite: 2.6387e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.2200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.3613e-001 +XStrontianite: 2.6387e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 123 -SrCO3 added: 1.2300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 7.2776e-01 -XStrontianite: 2.7224e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.2300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.2776e-001 +XStrontianite: 2.7224e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 124 -SrCO3 added: 1.2400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 7.1957e-01 -XStrontianite: 2.8043e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.2400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.1957e-001 +XStrontianite: 2.8043e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 125 -SrCO3 added: 1.2500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 7.1157e-01 -XStrontianite: 2.8843e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.2500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.1157e-001 +XStrontianite: 2.8843e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 126 -SrCO3 added: 1.2600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 7.0374e-01 -XStrontianite: 2.9626e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.2600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.0374e-001 +XStrontianite: 2.9626e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 127 -SrCO3 added: 1.2700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.9608e-01 -XStrontianite: 3.0392e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.2700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.9608e-001 +XStrontianite: 3.0392e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 128 -SrCO3 added: 1.2800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.8859e-01 -XStrontianite: 3.1141e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.2800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.8859e-001 +XStrontianite: 3.1141e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 129 -SrCO3 added: 1.2900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.8126e-01 -XStrontianite: 3.1874e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.2900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.8126e-001 +XStrontianite: 3.1874e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 130 -SrCO3 added: 1.3000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.7408e-01 -XStrontianite: 3.2592e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.3000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.7408e-001 +XStrontianite: 3.2592e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 131 -SrCO3 added: 1.3100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.6705e-01 -XStrontianite: 3.3295e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.3100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.6705e-001 +XStrontianite: 3.3295e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 132 -SrCO3 added: 1.3200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.6017e-01 -XStrontianite: 3.3983e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.3200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.6017e-001 +XStrontianite: 3.3983e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 133 -SrCO3 added: 1.3300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.5342e-01 -XStrontianite: 3.4658e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.3300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.5342e-001 +XStrontianite: 3.4658e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 134 -SrCO3 added: 1.3400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.4682e-01 -XStrontianite: 3.5318e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.3400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.4682e-001 +XStrontianite: 3.5318e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 135 -SrCO3 added: 1.3500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.4034e-01 -XStrontianite: 3.5966e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.3500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.4034e-001 +XStrontianite: 3.5966e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 136 -SrCO3 added: 1.3600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.3399e-01 -XStrontianite: 3.6601e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.3600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.3399e-001 +XStrontianite: 3.6601e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 137 -SrCO3 added: 1.3700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.2777e-01 -XStrontianite: 3.7223e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.3700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.2777e-001 +XStrontianite: 3.7223e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 138 -SrCO3 added: 1.3800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.2167e-01 -XStrontianite: 3.7833e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.3800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.2167e-001 +XStrontianite: 3.7833e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 139 -SrCO3 added: 1.3900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.1569e-01 -XStrontianite: 3.8431e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.3900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.1569e-001 +XStrontianite: 3.8431e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 140 -SrCO3 added: 1.4000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.0982e-01 -XStrontianite: 3.9018e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.4000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.0982e-001 +XStrontianite: 3.9018e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 141 -SrCO3 added: 1.4100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 6.0406e-01 -XStrontianite: 3.9594e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.4100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.0406e-001 +XStrontianite: 3.9594e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 142 -SrCO3 added: 1.4200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.9841e-01 -XStrontianite: 4.0159e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.4200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.9841e-001 +XStrontianite: 4.0159e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 143 -SrCO3 added: 1.4300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.9286e-01 -XStrontianite: 4.0714e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.4300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.9286e-001 +XStrontianite: 4.0714e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 144 -SrCO3 added: 1.4400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.8742e-01 -XStrontianite: 4.1258e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.4400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.8742e-001 +XStrontianite: 4.1258e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 145 -SrCO3 added: 1.4500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.8207e-01 -XStrontianite: 4.1793e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.4500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.8207e-001 +XStrontianite: 4.1793e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 146 -SrCO3 added: 1.4600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.7683e-01 -XStrontianite: 4.2317e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.4600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.7683e-001 +XStrontianite: 4.2317e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 147 -SrCO3 added: 1.4700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.7167e-01 -XStrontianite: 4.2833e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.4700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.7167e-001 +XStrontianite: 4.2833e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 148 -SrCO3 added: 1.4800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.6661e-01 -XStrontianite: 4.3339e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.4800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.6661e-001 +XStrontianite: 4.3339e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 149 -SrCO3 added: 1.4900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.6163e-01 -XStrontianite: 4.3837e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.4900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.6163e-001 +XStrontianite: 4.3837e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 150 -SrCO3 added: 1.5000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.5675e-01 -XStrontianite: 4.4325e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.5000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.5675e-001 +XStrontianite: 4.4325e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 151 -SrCO3 added: 1.5100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.5194e-01 -XStrontianite: 4.4806e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.5100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.5194e-001 +XStrontianite: 4.4806e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 152 -SrCO3 added: 1.5200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.4722e-01 -XStrontianite: 4.5278e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.5200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.4722e-001 +XStrontianite: 4.5278e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 153 -SrCO3 added: 1.5300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.4258e-01 -XStrontianite: 4.5742e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.5300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.4258e-001 +XStrontianite: 4.5742e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 154 -SrCO3 added: 1.5400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.3802e-01 -XStrontianite: 4.6198e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.5400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.3802e-001 +XStrontianite: 4.6198e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 155 -SrCO3 added: 1.5500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.3353e-01 -XStrontianite: 4.6647e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.5500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.3353e-001 +XStrontianite: 4.6647e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 156 -SrCO3 added: 1.5600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.2912e-01 -XStrontianite: 4.7088e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.5600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.2912e-001 +XStrontianite: 4.7088e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 157 -SrCO3 added: 1.5700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.2477e-01 -XStrontianite: 4.7523e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.5700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.2477e-001 +XStrontianite: 4.7523e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 158 -SrCO3 added: 1.5800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.2050e-01 -XStrontianite: 4.7950e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.5800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.2050e-001 +XStrontianite: 4.7950e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 159 -SrCO3 added: 1.5900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.1630e-01 -XStrontianite: 4.8370e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.5900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.1630e-001 +XStrontianite: 4.8370e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 160 -SrCO3 added: 1.6000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.1217e-01 -XStrontianite: 4.8783e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.6000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.1217e-001 +XStrontianite: 4.8783e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 161 -SrCO3 added: 1.6100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.0810e-01 -XStrontianite: 4.9190e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.6100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.0810e-001 +XStrontianite: 4.9190e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 162 -SrCO3 added: 1.6200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.0410e-01 -XStrontianite: 4.9590e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.6200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.0410e-001 +XStrontianite: 4.9590e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 163 -SrCO3 added: 1.6300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 5.0016e-01 -XStrontianite: 4.9984e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.6300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.0016e-001 +XStrontianite: 4.9984e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 164 -SrCO3 added: 1.6400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.9628e-01 -XStrontianite: 5.0372e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.6400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.9628e-001 +XStrontianite: 5.0372e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 165 -SrCO3 added: 1.6500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.9246e-01 -XStrontianite: 5.0754e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.6500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.9246e-001 +XStrontianite: 5.0754e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 166 -SrCO3 added: 1.6600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.8869e-01 -XStrontianite: 5.1131e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.6600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.8869e-001 +XStrontianite: 5.1131e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 167 -SrCO3 added: 1.6700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.8499e-01 -XStrontianite: 5.1501e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.6700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.8499e-001 +XStrontianite: 5.1501e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 168 -SrCO3 added: 1.6800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.8134e-01 -XStrontianite: 5.1866e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.6800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.8134e-001 +XStrontianite: 5.1866e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 169 -SrCO3 added: 1.6900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.7774e-01 -XStrontianite: 5.2226e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.6900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.7774e-001 +XStrontianite: 5.2226e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 170 -SrCO3 added: 1.7000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.7420e-01 -XStrontianite: 5.2580e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.7000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.7420e-001 +XStrontianite: 5.2580e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 171 -SrCO3 added: 1.7100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.7071e-01 -XStrontianite: 5.2929e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.7100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.7071e-001 +XStrontianite: 5.2929e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 172 -SrCO3 added: 1.7200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.6728e-01 -XStrontianite: 5.3272e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.7200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.6728e-001 +XStrontianite: 5.3272e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 173 -SrCO3 added: 1.7300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.6389e-01 -XStrontianite: 5.3611e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.7300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.6389e-001 +XStrontianite: 5.3611e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 174 -SrCO3 added: 1.7400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.6055e-01 -XStrontianite: 5.3945e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.7400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.6055e-001 +XStrontianite: 5.3945e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 175 -SrCO3 added: 1.7500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.5726e-01 -XStrontianite: 5.4274e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.7500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.5726e-001 +XStrontianite: 5.4274e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 176 -SrCO3 added: 1.7600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.5401e-01 -XStrontianite: 5.4599e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.7600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.5401e-001 +XStrontianite: 5.4599e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 177 -SrCO3 added: 1.7700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.5081e-01 -XStrontianite: 5.4919e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.7700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.5081e-001 +XStrontianite: 5.4919e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 178 -SrCO3 added: 1.7800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.4766e-01 -XStrontianite: 5.5234e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.7800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.4766e-001 +XStrontianite: 5.5234e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 179 -SrCO3 added: 1.7900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.4455e-01 -XStrontianite: 5.5545e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.7900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.4455e-001 +XStrontianite: 5.5545e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 180 -SrCO3 added: 1.8000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.4148e-01 -XStrontianite: 5.5852e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.8000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.4148e-001 +XStrontianite: 5.5852e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 181 -SrCO3 added: 1.8100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.3845e-01 -XStrontianite: 5.6155e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.8100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.3845e-001 +XStrontianite: 5.6155e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 182 -SrCO3 added: 1.8200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.3547e-01 -XStrontianite: 5.6453e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.8200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.3547e-001 +XStrontianite: 5.6453e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 183 -SrCO3 added: 1.8300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.3252e-01 -XStrontianite: 5.6748e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.8300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.3252e-001 +XStrontianite: 5.6748e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 184 -SrCO3 added: 1.8400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.2962e-01 -XStrontianite: 5.7038e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.8400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.2962e-001 +XStrontianite: 5.7038e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 185 -SrCO3 added: 1.8500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.2675e-01 -XStrontianite: 5.7325e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.8500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.2675e-001 +XStrontianite: 5.7325e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 186 -SrCO3 added: 1.8600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.2392e-01 -XStrontianite: 5.7608e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.8600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.2392e-001 +XStrontianite: 5.7608e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 187 -SrCO3 added: 1.8700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.2113e-01 -XStrontianite: 5.7887e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.8700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.2113e-001 +XStrontianite: 5.7887e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 188 -SrCO3 added: 1.8800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.1838e-01 -XStrontianite: 5.8162e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.8800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.1838e-001 +XStrontianite: 5.8162e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 189 -SrCO3 added: 1.8900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.1566e-01 -XStrontianite: 5.8434e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.8900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.1566e-001 +XStrontianite: 5.8434e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 190 -SrCO3 added: 1.9000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.1298e-01 -XStrontianite: 5.8702e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.9000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.1298e-001 +XStrontianite: 5.8702e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 191 -SrCO3 added: 1.9100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.1033e-01 -XStrontianite: 5.8967e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.9100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.1033e-001 +XStrontianite: 5.8967e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 192 -SrCO3 added: 1.9200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.0771e-01 -XStrontianite: 5.9229e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.9200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.0771e-001 +XStrontianite: 5.9229e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 193 -SrCO3 added: 1.9300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.0513e-01 -XStrontianite: 5.9487e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.9300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.0513e-001 +XStrontianite: 5.9487e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 194 -SrCO3 added: 1.9400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.0258e-01 -XStrontianite: 5.9742e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.9400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.0258e-001 +XStrontianite: 5.9742e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 195 -SrCO3 added: 1.9500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 4.0006e-01 -XStrontianite: 5.9994e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.9500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.0006e-001 +XStrontianite: 5.9994e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 196 -SrCO3 added: 1.9600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.9758e-01 -XStrontianite: 6.0242e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.9600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.9758e-001 +XStrontianite: 6.0242e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 197 -SrCO3 added: 1.9700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.9512e-01 -XStrontianite: 6.0488e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.9700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.9512e-001 +XStrontianite: 6.0488e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 198 -SrCO3 added: 1.9800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.9270e-01 -XStrontianite: 6.0730e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.9800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.9270e-001 +XStrontianite: 6.0730e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 199 -SrCO3 added: 1.9900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.9030e-01 -XStrontianite: 6.0970e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.9900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.9030e-001 +XStrontianite: 6.0970e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 200 -SrCO3 added: 2.0000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.8793e-01 -XStrontianite: 6.1207e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.0000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.8793e-001 +XStrontianite: 6.1207e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 201 -SrCO3 added: 2.0100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.8559e-01 -XStrontianite: 6.1441e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.0100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.8559e-001 +XStrontianite: 6.1441e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 202 -SrCO3 added: 2.0200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.8328e-01 -XStrontianite: 6.1672e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.0200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.8328e-001 +XStrontianite: 6.1672e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 203 -SrCO3 added: 2.0300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.8100e-01 -XStrontianite: 6.1900e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.0300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.8100e-001 +XStrontianite: 6.1900e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 204 -SrCO3 added: 2.0400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.7875e-01 -XStrontianite: 6.2125e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.0400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.7875e-001 +XStrontianite: 6.2125e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 205 -SrCO3 added: 2.0500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.7652e-01 -XStrontianite: 6.2348e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.0500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.7652e-001 +XStrontianite: 6.2348e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 206 -SrCO3 added: 2.0600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.7431e-01 -XStrontianite: 6.2569e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.0600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.7431e-001 +XStrontianite: 6.2569e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 207 -SrCO3 added: 2.0700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.7214e-01 -XStrontianite: 6.2786e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.0700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.7214e-001 +XStrontianite: 6.2786e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 208 -SrCO3 added: 2.0800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.6998e-01 -XStrontianite: 6.3002e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.0800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.6998e-001 +XStrontianite: 6.3002e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 209 -SrCO3 added: 2.0900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.6786e-01 -XStrontianite: 6.3214e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.0900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.6786e-001 +XStrontianite: 6.3214e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 210 -SrCO3 added: 2.1000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.6575e-01 -XStrontianite: 6.3425e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.1000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.6575e-001 +XStrontianite: 6.3425e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 211 -SrCO3 added: 2.1100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.6367e-01 -XStrontianite: 6.3633e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.1100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.6367e-001 +XStrontianite: 6.3633e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 212 -SrCO3 added: 2.1200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.6162e-01 -XStrontianite: 6.3838e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.1200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.6162e-001 +XStrontianite: 6.3838e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 213 -SrCO3 added: 2.1300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.5958e-01 -XStrontianite: 6.4042e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.1300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.5958e-001 +XStrontianite: 6.4042e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 214 -SrCO3 added: 2.1400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.5757e-01 -XStrontianite: 6.4243e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.1400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.5757e-001 +XStrontianite: 6.4243e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 215 -SrCO3 added: 2.1500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.5559e-01 -XStrontianite: 6.4441e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.1500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.5559e-001 +XStrontianite: 6.4441e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 216 -SrCO3 added: 2.1600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.5362e-01 -XStrontianite: 6.4638e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.1600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.5362e-001 +XStrontianite: 6.4638e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 217 -SrCO3 added: 2.1700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.5168e-01 -XStrontianite: 6.4832e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.1700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.5168e-001 +XStrontianite: 6.4832e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 218 -SrCO3 added: 2.1800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.4975e-01 -XStrontianite: 6.5025e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.1800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.4975e-001 +XStrontianite: 6.5025e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 219 -SrCO3 added: 2.1900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.4785e-01 -XStrontianite: 6.5215e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.1900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.4785e-001 +XStrontianite: 6.5215e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 220 -SrCO3 added: 2.2000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.4597e-01 -XStrontianite: 6.5403e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.2000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.4597e-001 +XStrontianite: 6.5403e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 221 -SrCO3 added: 2.2100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.4411e-01 -XStrontianite: 6.5589e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.2100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.4411e-001 +XStrontianite: 6.5589e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 222 -SrCO3 added: 2.2200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.4227e-01 -XStrontianite: 6.5773e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.2200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.4227e-001 +XStrontianite: 6.5773e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 223 -SrCO3 added: 2.2300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.4045e-01 -XStrontianite: 6.5955e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.2300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.4045e-001 +XStrontianite: 6.5955e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 224 -SrCO3 added: 2.2400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.3864e-01 -XStrontianite: 6.6136e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.2400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.3864e-001 +XStrontianite: 6.6136e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 225 -SrCO3 added: 2.2500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.3686e-01 -XStrontianite: 6.6314e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.2500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.3686e-001 +XStrontianite: 6.6314e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 226 -SrCO3 added: 2.2600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.3510e-01 -XStrontianite: 6.6490e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.2600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.3510e-001 +XStrontianite: 6.6490e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 227 -SrCO3 added: 2.2700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.3335e-01 -XStrontianite: 6.6665e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.2700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.3335e-001 +XStrontianite: 6.6665e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 228 -SrCO3 added: 2.2800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.3162e-01 -XStrontianite: 6.6838e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.2800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.3162e-001 +XStrontianite: 6.6838e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 229 -SrCO3 added: 2.2900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.2991e-01 -XStrontianite: 6.7009e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.2900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.2991e-001 +XStrontianite: 6.7009e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 230 -SrCO3 added: 2.3000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.2822e-01 -XStrontianite: 6.7178e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.3000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.2822e-001 +XStrontianite: 6.7178e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 231 -SrCO3 added: 2.3100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.2654e-01 -XStrontianite: 6.7346e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.3100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.2654e-001 +XStrontianite: 6.7346e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 232 -SrCO3 added: 2.3200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.2489e-01 -XStrontianite: 6.7511e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.3200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.2489e-001 +XStrontianite: 6.7511e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 233 -SrCO3 added: 2.3300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.2324e-01 -XStrontianite: 6.7676e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.3300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.2324e-001 +XStrontianite: 6.7676e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 234 -SrCO3 added: 2.3400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.2162e-01 -XStrontianite: 6.7838e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.3400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.2162e-001 +XStrontianite: 6.7838e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 235 -SrCO3 added: 2.3500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.2001e-01 -XStrontianite: 6.7999e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.3500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.2001e-001 +XStrontianite: 6.7999e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 236 -SrCO3 added: 2.3600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.1842e-01 -XStrontianite: 6.8158e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.3600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.1842e-001 +XStrontianite: 6.8158e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 237 -SrCO3 added: 2.3700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.1684e-01 -XStrontianite: 6.8316e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.3700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.1684e-001 +XStrontianite: 6.8316e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 238 -SrCO3 added: 2.3800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.1528e-01 -XStrontianite: 6.8472e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.3800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.1528e-001 +XStrontianite: 6.8472e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 239 -SrCO3 added: 2.3900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.1373e-01 -XStrontianite: 6.8627e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.3900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.1373e-001 +XStrontianite: 6.8627e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 240 -SrCO3 added: 2.4000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.1220e-01 -XStrontianite: 6.8780e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.4000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.1220e-001 +XStrontianite: 6.8780e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 241 -SrCO3 added: 2.4100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.1068e-01 -XStrontianite: 6.8932e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.4100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.1068e-001 +XStrontianite: 6.8932e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 242 -SrCO3 added: 2.4200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.0918e-01 -XStrontianite: 6.9082e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.4200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.0918e-001 +XStrontianite: 6.9082e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 243 -SrCO3 added: 2.4300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.0770e-01 -XStrontianite: 6.9230e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.4300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.0770e-001 +XStrontianite: 6.9230e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 244 -SrCO3 added: 2.4400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.0622e-01 -XStrontianite: 6.9378e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.4400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.0622e-001 +XStrontianite: 6.9378e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 245 -SrCO3 added: 2.4500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.0476e-01 -XStrontianite: 6.9524e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.4500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.0476e-001 +XStrontianite: 6.9524e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 246 -SrCO3 added: 2.4600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.0332e-01 -XStrontianite: 6.9668e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.4600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.0332e-001 +XStrontianite: 6.9668e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 247 -SrCO3 added: 2.4700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.0189e-01 -XStrontianite: 6.9811e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.4700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.0189e-001 +XStrontianite: 6.9811e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 248 -SrCO3 added: 2.4800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.0047e-01 -XStrontianite: 6.9953e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.4800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.0047e-001 +XStrontianite: 6.9953e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 249 -SrCO3 added: 2.4900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.9907e-01 -XStrontianite: 7.0093e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.4900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9907e-001 +XStrontianite: 7.0093e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 250 -SrCO3 added: 2.5000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.9767e-01 -XStrontianite: 7.0233e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.5000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9767e-001 +XStrontianite: 7.0233e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 251 -SrCO3 added: 2.5100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.9629e-01 -XStrontianite: 7.0371e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.5100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9629e-001 +XStrontianite: 7.0371e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 252 -SrCO3 added: 2.5200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.9493e-01 -XStrontianite: 7.0507e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.5200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9493e-001 +XStrontianite: 7.0507e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 253 -SrCO3 added: 2.5300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.9358e-01 -XStrontianite: 7.0642e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.5300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9358e-001 +XStrontianite: 7.0642e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 254 -SrCO3 added: 2.5400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.9223e-01 -XStrontianite: 7.0777e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.5400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9223e-001 +XStrontianite: 7.0777e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 255 -SrCO3 added: 2.5500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.9091e-01 -XStrontianite: 7.0909e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.5500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9091e-001 +XStrontianite: 7.0909e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 256 -SrCO3 added: 2.5600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.8959e-01 -XStrontianite: 7.1041e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.5600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8959e-001 +XStrontianite: 7.1041e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 257 -SrCO3 added: 2.5700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.8828e-01 -XStrontianite: 7.1172e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.5700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8828e-001 +XStrontianite: 7.1172e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 258 -SrCO3 added: 2.5800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.8699e-01 -XStrontianite: 7.1301e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.5800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8699e-001 +XStrontianite: 7.1301e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 259 -SrCO3 added: 2.5900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.8571e-01 -XStrontianite: 7.1429e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.5900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8571e-001 +XStrontianite: 7.1429e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 260 -SrCO3 added: 2.6000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.8444e-01 -XStrontianite: 7.1556e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.6000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8444e-001 +XStrontianite: 7.1556e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 261 -SrCO3 added: 2.6100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.8318e-01 -XStrontianite: 7.1682e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.6100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8318e-001 +XStrontianite: 7.1682e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 262 -SrCO3 added: 2.6200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.8193e-01 -XStrontianite: 7.1807e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.6200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8193e-001 +XStrontianite: 7.1807e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 263 -SrCO3 added: 2.6300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.8069e-01 -XStrontianite: 7.1931e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.6300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8069e-001 +XStrontianite: 7.1931e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 264 -SrCO3 added: 2.6400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.7947e-01 -XStrontianite: 7.2053e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.6400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7947e-001 +XStrontianite: 7.2053e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 265 -SrCO3 added: 2.6500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.7825e-01 -XStrontianite: 7.2175e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.6500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7825e-001 +XStrontianite: 7.2175e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 266 -SrCO3 added: 2.6600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.7705e-01 -XStrontianite: 7.2295e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.6600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7705e-001 +XStrontianite: 7.2295e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 267 -SrCO3 added: 2.6700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.7585e-01 -XStrontianite: 7.2415e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.6700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7585e-001 +XStrontianite: 7.2415e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 268 -SrCO3 added: 2.6800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.7467e-01 -XStrontianite: 7.2533e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.6800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7467e-001 +XStrontianite: 7.2533e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 269 -SrCO3 added: 2.6900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.7349e-01 -XStrontianite: 7.2651e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.6900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7349e-001 +XStrontianite: 7.2651e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 270 -SrCO3 added: 2.7000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.7233e-01 -XStrontianite: 7.2767e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.7000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7233e-001 +XStrontianite: 7.2767e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 271 -SrCO3 added: 2.7100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.7117e-01 -XStrontianite: 7.2883e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.7100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7117e-001 +XStrontianite: 7.2883e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 272 -SrCO3 added: 2.7200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.7003e-01 -XStrontianite: 7.2997e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.7200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7003e-001 +XStrontianite: 7.2997e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 273 -SrCO3 added: 2.7300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.6889e-01 -XStrontianite: 7.3111e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.7300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6889e-001 +XStrontianite: 7.3111e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 274 -SrCO3 added: 2.7400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.6777e-01 -XStrontianite: 7.3223e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.7400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6777e-001 +XStrontianite: 7.3223e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 275 -SrCO3 added: 2.7500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.6665e-01 -XStrontianite: 7.3335e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.7500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6665e-001 +XStrontianite: 7.3335e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 276 -SrCO3 added: 2.7600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.6555e-01 -XStrontianite: 7.3445e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.7600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6555e-001 +XStrontianite: 7.3445e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 277 -SrCO3 added: 2.7700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.6445e-01 -XStrontianite: 7.3555e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.7700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6445e-001 +XStrontianite: 7.3555e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 278 -SrCO3 added: 2.7800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.6336e-01 -XStrontianite: 7.3664e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.7800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6336e-001 +XStrontianite: 7.3664e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 279 -SrCO3 added: 2.7900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.6228e-01 -XStrontianite: 7.3772e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.7900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6228e-001 +XStrontianite: 7.3772e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 280 -SrCO3 added: 2.8000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.6121e-01 -XStrontianite: 7.3879e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.8000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6121e-001 +XStrontianite: 7.3879e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 281 -SrCO3 added: 2.8100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.6015e-01 -XStrontianite: 7.3985e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.8100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6015e-001 +XStrontianite: 7.3985e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 282 -SrCO3 added: 2.8200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.5909e-01 -XStrontianite: 7.4091e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.8200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5909e-001 +XStrontianite: 7.4091e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 283 -SrCO3 added: 2.8300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.5805e-01 -XStrontianite: 7.4195e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.8300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5805e-001 +XStrontianite: 7.4195e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 284 -SrCO3 added: 2.8400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.5701e-01 -XStrontianite: 7.4299e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.8400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5701e-001 +XStrontianite: 7.4299e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 285 -SrCO3 added: 2.8500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.5598e-01 -XStrontianite: 7.4402e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.8500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5598e-001 +XStrontianite: 7.4402e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 286 -SrCO3 added: 2.8600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.5496e-01 -XStrontianite: 7.4504e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.8600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5496e-001 +XStrontianite: 7.4504e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 287 -SrCO3 added: 2.8700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.5395e-01 -XStrontianite: 7.4605e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.8700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5395e-001 +XStrontianite: 7.4605e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 288 -SrCO3 added: 2.8800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.5295e-01 -XStrontianite: 7.4705e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.8800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5295e-001 +XStrontianite: 7.4705e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 289 -SrCO3 added: 2.8900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.5195e-01 -XStrontianite: 7.4805e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.8900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5195e-001 +XStrontianite: 7.4805e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 290 -SrCO3 added: 2.9000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.5096e-01 -XStrontianite: 7.4904e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.9000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5096e-001 +XStrontianite: 7.4904e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 291 -SrCO3 added: 2.9100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.4998e-01 -XStrontianite: 7.5002e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.9100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4998e-001 +XStrontianite: 7.5002e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 292 -SrCO3 added: 2.9200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.4901e-01 -XStrontianite: 7.5099e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.9200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4901e-001 +XStrontianite: 7.5099e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 293 -SrCO3 added: 2.9300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.4804e-01 -XStrontianite: 7.5196e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.9300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4804e-001 +XStrontianite: 7.5196e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 294 -SrCO3 added: 2.9400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.4708e-01 -XStrontianite: 7.5292e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.9400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4708e-001 +XStrontianite: 7.5292e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 295 -SrCO3 added: 2.9500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.4613e-01 -XStrontianite: 7.5387e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.9500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4613e-001 +XStrontianite: 7.5387e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 296 -SrCO3 added: 2.9600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.4519e-01 -XStrontianite: 7.5481e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.9600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4519e-001 +XStrontianite: 7.5481e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 297 -SrCO3 added: 2.9700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.4425e-01 -XStrontianite: 7.5575e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.9700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4425e-001 +XStrontianite: 7.5575e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 298 -SrCO3 added: 2.9800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.4332e-01 -XStrontianite: 7.5668e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.9800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4332e-001 +XStrontianite: 7.5668e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 299 -SrCO3 added: 2.9900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.4240e-01 -XStrontianite: 7.5760e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.9900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4240e-001 +XStrontianite: 7.5760e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 300 -SrCO3 added: 3.0000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.4149e-01 -XStrontianite: 7.5851e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.0000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4149e-001 +XStrontianite: 7.5851e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 301 -SrCO3 added: 3.0100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.4058e-01 -XStrontianite: 7.5942e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.0100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4058e-001 +XStrontianite: 7.5942e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 302 -SrCO3 added: 3.0200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.3968e-01 -XStrontianite: 7.6032e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.0200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3968e-001 +XStrontianite: 7.6032e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 303 -SrCO3 added: 3.0300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.3878e-01 -XStrontianite: 7.6122e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.0300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3878e-001 +XStrontianite: 7.6122e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 304 -SrCO3 added: 3.0400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.3790e-01 -XStrontianite: 7.6210e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.0400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3790e-001 +XStrontianite: 7.6210e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 305 -SrCO3 added: 3.0500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.3701e-01 -XStrontianite: 7.6299e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.0500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3701e-001 +XStrontianite: 7.6299e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 306 -SrCO3 added: 3.0600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.3614e-01 -XStrontianite: 7.6386e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.0600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3614e-001 +XStrontianite: 7.6386e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 307 -SrCO3 added: 3.0700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.3527e-01 -XStrontianite: 7.6473e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.0700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3527e-001 +XStrontianite: 7.6473e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 308 -SrCO3 added: 3.0800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.3441e-01 -XStrontianite: 7.6559e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.0800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3441e-001 +XStrontianite: 7.6559e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 309 -SrCO3 added: 3.0900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.3355e-01 -XStrontianite: 7.6645e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.0900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3355e-001 +XStrontianite: 7.6645e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 310 -SrCO3 added: 3.1000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.3270e-01 -XStrontianite: 7.6730e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.1000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3270e-001 +XStrontianite: 7.6730e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 311 -SrCO3 added: 3.1100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.3186e-01 -XStrontianite: 7.6814e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.1100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3186e-001 +XStrontianite: 7.6814e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 312 -SrCO3 added: 3.1200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.3102e-01 -XStrontianite: 7.6898e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.1200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3102e-001 +XStrontianite: 7.6898e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 313 -SrCO3 added: 3.1300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.3019e-01 -XStrontianite: 7.6981e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.1300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3019e-001 +XStrontianite: 7.6981e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 314 -SrCO3 added: 3.1400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.2937e-01 -XStrontianite: 7.7063e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.1400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2937e-001 +XStrontianite: 7.7063e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 315 -SrCO3 added: 3.1500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.2855e-01 -XStrontianite: 7.7145e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.1500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2855e-001 +XStrontianite: 7.7145e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 316 -SrCO3 added: 3.1600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.2773e-01 -XStrontianite: 7.7227e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.1600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2773e-001 +XStrontianite: 7.7227e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 317 -SrCO3 added: 3.1700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.2692e-01 -XStrontianite: 7.7308e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.1700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2692e-001 +XStrontianite: 7.7308e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 318 -SrCO3 added: 3.1800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.2612e-01 -XStrontianite: 7.7388e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.1800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2612e-001 +XStrontianite: 7.7388e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 319 -SrCO3 added: 3.1900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.2533e-01 -XStrontianite: 7.7467e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.1900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2533e-001 +XStrontianite: 7.7467e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 320 -SrCO3 added: 3.2000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.2454e-01 -XStrontianite: 7.7546e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.2000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2454e-001 +XStrontianite: 7.7546e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 321 -SrCO3 added: 3.2100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.2375e-01 -XStrontianite: 7.7625e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.2100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2375e-001 +XStrontianite: 7.7625e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 322 -SrCO3 added: 3.2200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.2297e-01 -XStrontianite: 7.7703e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.2200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2297e-001 +XStrontianite: 7.7703e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 323 -SrCO3 added: 3.2300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.2220e-01 -XStrontianite: 7.7780e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.2300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2220e-001 +XStrontianite: 7.7780e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 324 -SrCO3 added: 3.2400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.2143e-01 -XStrontianite: 7.7857e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.2400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2143e-001 +XStrontianite: 7.7857e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 325 -SrCO3 added: 3.2500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.2066e-01 -XStrontianite: 7.7934e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.2500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2066e-001 +XStrontianite: 7.7934e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 326 -SrCO3 added: 3.2600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.1990e-01 -XStrontianite: 7.8010e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.2600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1990e-001 +XStrontianite: 7.8010e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 327 -SrCO3 added: 3.2700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.1915e-01 -XStrontianite: 7.8085e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.2700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1915e-001 +XStrontianite: 7.8085e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 328 -SrCO3 added: 3.2800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.1840e-01 -XStrontianite: 7.8160e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.2800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1840e-001 +XStrontianite: 7.8160e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 329 -SrCO3 added: 3.2900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.1766e-01 -XStrontianite: 7.8234e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.2900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1766e-001 +XStrontianite: 7.8234e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 330 -SrCO3 added: 3.3000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.1692e-01 -XStrontianite: 7.8308e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.3000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1692e-001 +XStrontianite: 7.8308e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 331 -SrCO3 added: 3.3100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.1619e-01 -XStrontianite: 7.8381e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.3100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1619e-001 +XStrontianite: 7.8381e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 332 -SrCO3 added: 3.3200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.1546e-01 -XStrontianite: 7.8454e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.3200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1546e-001 +XStrontianite: 7.8454e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 333 -SrCO3 added: 3.3300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.1474e-01 -XStrontianite: 7.8526e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.3300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1474e-001 +XStrontianite: 7.8526e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 334 -SrCO3 added: 3.3400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.1402e-01 -XStrontianite: 7.8598e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.3400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1402e-001 +XStrontianite: 7.8598e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 335 -SrCO3 added: 3.3500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.1330e-01 -XStrontianite: 7.8670e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.3500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1330e-001 +XStrontianite: 7.8670e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 336 -SrCO3 added: 3.3600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.1260e-01 -XStrontianite: 7.8740e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.3600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1260e-001 +XStrontianite: 7.8740e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 337 -SrCO3 added: 3.3700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.1189e-01 -XStrontianite: 7.8811e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.3700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1189e-001 +XStrontianite: 7.8811e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 338 -SrCO3 added: 3.3800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.1119e-01 -XStrontianite: 7.8881e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.3800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1119e-001 +XStrontianite: 7.8881e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 339 -SrCO3 added: 3.3900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.1050e-01 -XStrontianite: 7.8950e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.3900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1050e-001 +XStrontianite: 7.8950e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 340 -SrCO3 added: 3.4000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0981e-01 -XStrontianite: 7.9019e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.4000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0981e-001 +XStrontianite: 7.9019e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 341 -SrCO3 added: 3.4100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0912e-01 -XStrontianite: 7.9088e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.4100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0912e-001 +XStrontianite: 7.9088e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 342 -SrCO3 added: 3.4200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0844e-01 -XStrontianite: 7.9156e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.4200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0844e-001 +XStrontianite: 7.9156e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 343 -SrCO3 added: 3.4300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0776e-01 -XStrontianite: 7.9224e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.4300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0776e-001 +XStrontianite: 7.9224e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 344 -SrCO3 added: 3.4400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0709e-01 -XStrontianite: 7.9291e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.4400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0709e-001 +XStrontianite: 7.9291e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 345 -SrCO3 added: 3.4500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0642e-01 -XStrontianite: 7.9358e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.4500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0642e-001 +XStrontianite: 7.9358e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 346 -SrCO3 added: 3.4600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0576e-01 -XStrontianite: 7.9424e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.4600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0576e-001 +XStrontianite: 7.9424e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 347 -SrCO3 added: 3.4700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0510e-01 -XStrontianite: 7.9490e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.4700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0510e-001 +XStrontianite: 7.9490e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 348 -SrCO3 added: 3.4800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0444e-01 -XStrontianite: 7.9556e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.4800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0444e-001 +XStrontianite: 7.9556e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 349 -SrCO3 added: 3.4900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0379e-01 -XStrontianite: 7.9621e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.4900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0379e-001 +XStrontianite: 7.9621e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 350 -SrCO3 added: 3.5000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0314e-01 -XStrontianite: 7.9686e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.5000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0314e-001 +XStrontianite: 7.9686e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 351 -SrCO3 added: 3.5100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0250e-01 -XStrontianite: 7.9750e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.5100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0250e-001 +XStrontianite: 7.9750e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 352 -SrCO3 added: 3.5200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0186e-01 -XStrontianite: 7.9814e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.5200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0186e-001 +XStrontianite: 7.9814e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 353 -SrCO3 added: 3.5300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0123e-01 -XStrontianite: 7.9877e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.5300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0123e-001 +XStrontianite: 7.9877e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 354 -SrCO3 added: 3.5400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.0060e-01 -XStrontianite: 7.9940e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.5400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0060e-001 +XStrontianite: 7.9940e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 355 -SrCO3 added: 3.5500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9997e-01 -XStrontianite: 8.0003e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.5500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9997e-001 +XStrontianite: 8.0003e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 356 -SrCO3 added: 3.5600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9935e-01 -XStrontianite: 8.0065e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.5600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9935e-001 +XStrontianite: 8.0065e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 357 -SrCO3 added: 3.5700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9873e-01 -XStrontianite: 8.0127e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.5700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9873e-001 +XStrontianite: 8.0127e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 358 -SrCO3 added: 3.5800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9811e-01 -XStrontianite: 8.0189e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.5800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9811e-001 +XStrontianite: 8.0189e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 359 -SrCO3 added: 3.5900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9750e-01 -XStrontianite: 8.0250e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.5900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9750e-001 +XStrontianite: 8.0250e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 360 -SrCO3 added: 3.6000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9689e-01 -XStrontianite: 8.0311e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.6000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9689e-001 +XStrontianite: 8.0311e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 361 -SrCO3 added: 3.6100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9629e-01 -XStrontianite: 8.0371e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.6100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9629e-001 +XStrontianite: 8.0371e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 362 -SrCO3 added: 3.6200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9569e-01 -XStrontianite: 8.0431e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.6200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9569e-001 +XStrontianite: 8.0431e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 363 -SrCO3 added: 3.6300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9509e-01 -XStrontianite: 8.0491e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.6300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9509e-001 +XStrontianite: 8.0491e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 364 -SrCO3 added: 3.6400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9450e-01 -XStrontianite: 8.0550e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.6400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9450e-001 +XStrontianite: 8.0550e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 365 -SrCO3 added: 3.6500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9391e-01 -XStrontianite: 8.0609e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.6500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9391e-001 +XStrontianite: 8.0609e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 366 -SrCO3 added: 3.6600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9332e-01 -XStrontianite: 8.0668e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.6600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9332e-001 +XStrontianite: 8.0668e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 367 -SrCO3 added: 3.6700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9274e-01 -XStrontianite: 8.0726e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.6700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9274e-001 +XStrontianite: 8.0726e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 368 -SrCO3 added: 3.6800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9216e-01 -XStrontianite: 8.0784e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.6800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9216e-001 +XStrontianite: 8.0784e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 369 -SrCO3 added: 3.6900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9158e-01 -XStrontianite: 8.0842e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.6900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9158e-001 +XStrontianite: 8.0842e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 370 -SrCO3 added: 3.7000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9101e-01 -XStrontianite: 8.0899e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.7000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9101e-001 +XStrontianite: 8.0899e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 371 -SrCO3 added: 3.7100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.9044e-01 -XStrontianite: 8.0956e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.7100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9044e-001 +XStrontianite: 8.0956e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 372 -SrCO3 added: 3.7200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8988e-01 -XStrontianite: 8.1012e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.7200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8988e-001 +XStrontianite: 8.1012e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 373 -SrCO3 added: 3.7300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8932e-01 -XStrontianite: 8.1068e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.7300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8932e-001 +XStrontianite: 8.1068e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 374 -SrCO3 added: 3.7400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8876e-01 -XStrontianite: 8.1124e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.7400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8876e-001 +XStrontianite: 8.1124e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 375 -SrCO3 added: 3.7500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8820e-01 -XStrontianite: 8.1180e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.7500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8820e-001 +XStrontianite: 8.1180e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 376 -SrCO3 added: 3.7600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8765e-01 -XStrontianite: 8.1235e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.7600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8765e-001 +XStrontianite: 8.1235e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 377 -SrCO3 added: 3.7700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8710e-01 -XStrontianite: 8.1290e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.7700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8710e-001 +XStrontianite: 8.1290e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 378 -SrCO3 added: 3.7800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8656e-01 -XStrontianite: 8.1344e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.7800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8656e-001 +XStrontianite: 8.1344e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 379 -SrCO3 added: 3.7900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8601e-01 -XStrontianite: 8.1399e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.7900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8601e-001 +XStrontianite: 8.1399e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 380 -SrCO3 added: 3.8000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8547e-01 -XStrontianite: 8.1453e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.8000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8547e-001 +XStrontianite: 8.1453e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 381 -SrCO3 added: 3.8100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8494e-01 -XStrontianite: 8.1506e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.8100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8494e-001 +XStrontianite: 8.1506e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 382 -SrCO3 added: 3.8200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8440e-01 -XStrontianite: 8.1560e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.8200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8440e-001 +XStrontianite: 8.1560e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 383 -SrCO3 added: 3.8300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8387e-01 -XStrontianite: 8.1613e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.8300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8387e-001 +XStrontianite: 8.1613e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 384 -SrCO3 added: 3.8400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8335e-01 -XStrontianite: 8.1665e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.8400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8335e-001 +XStrontianite: 8.1665e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 385 -SrCO3 added: 3.8500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8282e-01 -XStrontianite: 8.1718e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.8500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8282e-001 +XStrontianite: 8.1718e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 386 -SrCO3 added: 3.8600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8230e-01 -XStrontianite: 8.1770e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.8600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8230e-001 +XStrontianite: 8.1770e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 387 -SrCO3 added: 3.8700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8178e-01 -XStrontianite: 8.1822e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.8700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8178e-001 +XStrontianite: 8.1822e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 388 -SrCO3 added: 3.8800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8127e-01 -XStrontianite: 8.1873e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.8800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8127e-001 +XStrontianite: 8.1873e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 389 -SrCO3 added: 3.8900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8076e-01 -XStrontianite: 8.1924e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.8900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8076e-001 +XStrontianite: 8.1924e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 390 -SrCO3 added: 3.9000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.8025e-01 -XStrontianite: 8.1975e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.9000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8025e-001 +XStrontianite: 8.1975e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 391 -SrCO3 added: 3.9100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7974e-01 -XStrontianite: 8.2026e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.9100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7974e-001 +XStrontianite: 8.2026e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 392 -SrCO3 added: 3.9200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7924e-01 -XStrontianite: 8.2076e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.9200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7924e-001 +XStrontianite: 8.2076e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 393 -SrCO3 added: 3.9300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7874e-01 -XStrontianite: 8.2126e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.9300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7874e-001 +XStrontianite: 8.2126e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 394 -SrCO3 added: 3.9400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7824e-01 -XStrontianite: 8.2176e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.9400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7824e-001 +XStrontianite: 8.2176e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 395 -SrCO3 added: 3.9500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7774e-01 -XStrontianite: 8.2226e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.9500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7774e-001 +XStrontianite: 8.2226e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 396 -SrCO3 added: 3.9600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7725e-01 -XStrontianite: 8.2275e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.9600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7725e-001 +XStrontianite: 8.2275e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 397 -SrCO3 added: 3.9700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7676e-01 -XStrontianite: 8.2324e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.9700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7676e-001 +XStrontianite: 8.2324e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 398 -SrCO3 added: 3.9800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7627e-01 -XStrontianite: 8.2373e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.9800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7627e-001 +XStrontianite: 8.2373e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 399 -SrCO3 added: 3.9900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7579e-01 -XStrontianite: 8.2421e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.9900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7579e-001 +XStrontianite: 8.2421e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 400 -SrCO3 added: 4.0000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7531e-01 -XStrontianite: 8.2469e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.0000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7531e-001 +XStrontianite: 8.2469e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 401 -SrCO3 added: 4.0100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7483e-01 -XStrontianite: 8.2517e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.0100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7483e-001 +XStrontianite: 8.2517e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 402 -SrCO3 added: 4.0200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7435e-01 -XStrontianite: 8.2565e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.0200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7435e-001 +XStrontianite: 8.2565e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 403 -SrCO3 added: 4.0300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7388e-01 -XStrontianite: 8.2612e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.0300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7388e-001 +XStrontianite: 8.2612e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 404 -SrCO3 added: 4.0400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7341e-01 -XStrontianite: 8.2659e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.0400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7341e-001 +XStrontianite: 8.2659e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 405 -SrCO3 added: 4.0500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7294e-01 -XStrontianite: 8.2706e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.0500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7294e-001 +XStrontianite: 8.2706e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 406 -SrCO3 added: 4.0600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7247e-01 -XStrontianite: 8.2753e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.0600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7247e-001 +XStrontianite: 8.2753e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 407 -SrCO3 added: 4.0700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7201e-01 -XStrontianite: 8.2799e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.0700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7201e-001 +XStrontianite: 8.2799e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 408 -SrCO3 added: 4.0800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7155e-01 -XStrontianite: 8.2845e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.0800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7155e-001 +XStrontianite: 8.2845e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 409 -SrCO3 added: 4.0900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7109e-01 -XStrontianite: 8.2891e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.0900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7109e-001 +XStrontianite: 8.2891e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 410 -SrCO3 added: 4.1000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7063e-01 -XStrontianite: 8.2937e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.1000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7063e-001 +XStrontianite: 8.2937e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 411 -SrCO3 added: 4.1100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7018e-01 -XStrontianite: 8.2982e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.1100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7018e-001 +XStrontianite: 8.2982e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 412 -SrCO3 added: 4.1200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6973e-01 -XStrontianite: 8.3027e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.1200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6973e-001 +XStrontianite: 8.3027e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 413 -SrCO3 added: 4.1300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6928e-01 -XStrontianite: 8.3072e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.1300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6928e-001 +XStrontianite: 8.3072e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 414 -SrCO3 added: 4.1400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6883e-01 -XStrontianite: 8.3117e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.1400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6883e-001 +XStrontianite: 8.3117e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 415 -SrCO3 added: 4.1500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6839e-01 -XStrontianite: 8.3161e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.1500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6839e-001 +XStrontianite: 8.3161e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 416 -SrCO3 added: 4.1600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6794e-01 -XStrontianite: 8.3206e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.1600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6794e-001 +XStrontianite: 8.3206e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 417 -SrCO3 added: 4.1700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6750e-01 -XStrontianite: 8.3250e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.1700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6750e-001 +XStrontianite: 8.3250e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 418 -SrCO3 added: 4.1800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6707e-01 -XStrontianite: 8.3293e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.1800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6707e-001 +XStrontianite: 8.3293e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 419 -SrCO3 added: 4.1900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6663e-01 -XStrontianite: 8.3337e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.1900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6663e-001 +XStrontianite: 8.3337e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 420 -SrCO3 added: 4.2000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6620e-01 -XStrontianite: 8.3380e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.2000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6620e-001 +XStrontianite: 8.3380e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 421 -SrCO3 added: 4.2100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6577e-01 -XStrontianite: 8.3423e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.2100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6577e-001 +XStrontianite: 8.3423e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 422 -SrCO3 added: 4.2200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6534e-01 -XStrontianite: 8.3466e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.2200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6534e-001 +XStrontianite: 8.3466e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 423 -SrCO3 added: 4.2300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6491e-01 -XStrontianite: 8.3509e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.2300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6491e-001 +XStrontianite: 8.3509e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 424 -SrCO3 added: 4.2400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6449e-01 -XStrontianite: 8.3551e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.2400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6449e-001 +XStrontianite: 8.3551e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 425 -SrCO3 added: 4.2500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6407e-01 -XStrontianite: 8.3593e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.2500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6407e-001 +XStrontianite: 8.3593e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 426 -SrCO3 added: 4.2600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6365e-01 -XStrontianite: 8.3635e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.2600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6365e-001 +XStrontianite: 8.3635e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 427 -SrCO3 added: 4.2700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6323e-01 -XStrontianite: 8.3677e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.2700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6323e-001 +XStrontianite: 8.3677e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 428 -SrCO3 added: 4.2800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6282e-01 -XStrontianite: 8.3718e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.2800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6282e-001 +XStrontianite: 8.3718e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 429 -SrCO3 added: 4.2900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6240e-01 -XStrontianite: 8.3760e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.2900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6240e-001 +XStrontianite: 8.3760e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 430 -SrCO3 added: 4.3000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6199e-01 -XStrontianite: 8.3801e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.3000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6199e-001 +XStrontianite: 8.3801e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 431 -SrCO3 added: 4.3100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6158e-01 -XStrontianite: 8.3842e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.3100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6158e-001 +XStrontianite: 8.3842e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 432 -SrCO3 added: 4.3200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6117e-01 -XStrontianite: 8.3883e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.3200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6117e-001 +XStrontianite: 8.3883e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 433 -SrCO3 added: 4.3300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6077e-01 -XStrontianite: 8.3923e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.3300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6077e-001 +XStrontianite: 8.3923e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 434 -SrCO3 added: 4.3400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.6037e-01 -XStrontianite: 8.3963e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.3400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6037e-001 +XStrontianite: 8.3963e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 435 -SrCO3 added: 4.3500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5997e-01 -XStrontianite: 8.4003e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.3500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5997e-001 +XStrontianite: 8.4003e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 436 -SrCO3 added: 4.3600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5957e-01 -XStrontianite: 8.4043e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.3600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5957e-001 +XStrontianite: 8.4043e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 437 -SrCO3 added: 4.3700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5917e-01 -XStrontianite: 8.4083e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.3700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5917e-001 +XStrontianite: 8.4083e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 438 -SrCO3 added: 4.3800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5877e-01 -XStrontianite: 8.4123e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.3800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5877e-001 +XStrontianite: 8.4123e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 439 -SrCO3 added: 4.3900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5838e-01 -XStrontianite: 8.4162e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.3900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5838e-001 +XStrontianite: 8.4162e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 440 -SrCO3 added: 4.4000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5799e-01 -XStrontianite: 8.4201e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.4000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5799e-001 +XStrontianite: 8.4201e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 441 -SrCO3 added: 4.4100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5760e-01 -XStrontianite: 8.4240e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.4100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5760e-001 +XStrontianite: 8.4240e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 442 -SrCO3 added: 4.4200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5721e-01 -XStrontianite: 8.4279e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.4200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5721e-001 +XStrontianite: 8.4279e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 443 -SrCO3 added: 4.4300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5683e-01 -XStrontianite: 8.4317e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.4300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5683e-001 +XStrontianite: 8.4317e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 444 -SrCO3 added: 4.4400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5644e-01 -XStrontianite: 8.4356e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.4400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5644e-001 +XStrontianite: 8.4356e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 445 -SrCO3 added: 4.4500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5606e-01 -XStrontianite: 8.4394e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.4500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5606e-001 +XStrontianite: 8.4394e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 446 -SrCO3 added: 4.4600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5568e-01 -XStrontianite: 8.4432e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.4600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5568e-001 +XStrontianite: 8.4432e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 447 -SrCO3 added: 4.4700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5530e-01 -XStrontianite: 8.4470e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.4700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5530e-001 +XStrontianite: 8.4470e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 448 -SrCO3 added: 4.4800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5493e-01 -XStrontianite: 8.4507e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.4800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5493e-001 +XStrontianite: 8.4507e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 449 -SrCO3 added: 4.4900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5455e-01 -XStrontianite: 8.4545e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.4900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5455e-001 +XStrontianite: 8.4545e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 450 -SrCO3 added: 4.5000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5418e-01 -XStrontianite: 8.4582e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.5000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5418e-001 +XStrontianite: 8.4582e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 451 -SrCO3 added: 4.5100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5381e-01 -XStrontianite: 8.4619e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.5100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5381e-001 +XStrontianite: 8.4619e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 452 -SrCO3 added: 4.5200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5344e-01 -XStrontianite: 8.4656e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.5200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5344e-001 +XStrontianite: 8.4656e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 453 -SrCO3 added: 4.5300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5307e-01 -XStrontianite: 8.4693e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.5300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5307e-001 +XStrontianite: 8.4693e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 454 -SrCO3 added: 4.5400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5271e-01 -XStrontianite: 8.4729e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.5400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5271e-001 +XStrontianite: 8.4729e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 455 -SrCO3 added: 4.5500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5235e-01 -XStrontianite: 8.4765e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.5500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5235e-001 +XStrontianite: 8.4765e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 456 -SrCO3 added: 4.5600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5198e-01 -XStrontianite: 8.4802e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.5600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5198e-001 +XStrontianite: 8.4802e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 457 -SrCO3 added: 4.5700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5162e-01 -XStrontianite: 8.4838e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.5700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5162e-001 +XStrontianite: 8.4838e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 458 -SrCO3 added: 4.5800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5127e-01 -XStrontianite: 8.4873e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.5800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5127e-001 +XStrontianite: 8.4873e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 459 -SrCO3 added: 4.5900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5091e-01 -XStrontianite: 8.4909e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.5900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5091e-001 +XStrontianite: 8.4909e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 460 -SrCO3 added: 4.6000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5055e-01 -XStrontianite: 8.4945e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.6000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5055e-001 +XStrontianite: 8.4945e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 461 -SrCO3 added: 4.6100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.5020e-01 -XStrontianite: 8.4980e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.6100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5020e-001 +XStrontianite: 8.4980e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 462 -SrCO3 added: 4.6200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4985e-01 -XStrontianite: 8.5015e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.6200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4985e-001 +XStrontianite: 8.5015e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 463 -SrCO3 added: 4.6300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4950e-01 -XStrontianite: 8.5050e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.6300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4950e-001 +XStrontianite: 8.5050e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 464 -SrCO3 added: 4.6400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4915e-01 -XStrontianite: 8.5085e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.6400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4915e-001 +XStrontianite: 8.5085e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 465 -SrCO3 added: 4.6500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4880e-01 -XStrontianite: 8.5120e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.6500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4880e-001 +XStrontianite: 8.5120e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 466 -SrCO3 added: 4.6600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4846e-01 -XStrontianite: 8.5154e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.6600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4846e-001 +XStrontianite: 8.5154e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 467 -SrCO3 added: 4.6700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4811e-01 -XStrontianite: 8.5189e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.6700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4811e-001 +XStrontianite: 8.5189e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 468 -SrCO3 added: 4.6800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4777e-01 -XStrontianite: 8.5223e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.6800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4777e-001 +XStrontianite: 8.5223e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 469 -SrCO3 added: 4.6900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4743e-01 -XStrontianite: 8.5257e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.6900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4743e-001 +XStrontianite: 8.5257e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 470 -SrCO3 added: 4.7000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4709e-01 -XStrontianite: 8.5291e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.7000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4709e-001 +XStrontianite: 8.5291e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 471 -SrCO3 added: 4.7100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4675e-01 -XStrontianite: 8.5325e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.7100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4675e-001 +XStrontianite: 8.5325e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 472 -SrCO3 added: 4.7200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4642e-01 -XStrontianite: 8.5358e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.7200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4642e-001 +XStrontianite: 8.5358e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 473 -SrCO3 added: 4.7300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4608e-01 -XStrontianite: 8.5392e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.7300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4608e-001 +XStrontianite: 8.5392e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 474 -SrCO3 added: 4.7400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4575e-01 -XStrontianite: 8.5425e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.7400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4575e-001 +XStrontianite: 8.5425e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 475 -SrCO3 added: 4.7500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4542e-01 -XStrontianite: 8.5458e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.7500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4542e-001 +XStrontianite: 8.5458e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 476 -SrCO3 added: 4.7600e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4509e-01 -XStrontianite: 8.5491e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.7600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4509e-001 +XStrontianite: 8.5491e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 477 -SrCO3 added: 4.7700e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4476e-01 -XStrontianite: 8.5524e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.7700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4476e-001 +XStrontianite: 8.5524e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 478 -SrCO3 added: 4.7800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4443e-01 -XStrontianite: 8.5557e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.7800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4443e-001 +XStrontianite: 8.5557e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 479 -SrCO3 added: 4.7900e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4411e-01 -XStrontianite: 8.5589e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.7900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4411e-001 +XStrontianite: 8.5589e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 480 -SrCO3 added: 4.8000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4379e-01 -XStrontianite: 8.5621e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.8000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4379e-001 +XStrontianite: 8.5621e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 481 -SrCO3 added: 4.8100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4346e-01 -XStrontianite: 8.5654e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.8100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4346e-001 +XStrontianite: 8.5654e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 482 -SrCO3 added: 4.8200e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4314e-01 -XStrontianite: 8.5686e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.8200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4314e-001 +XStrontianite: 8.5686e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 483 -SrCO3 added: 4.8300e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4282e-01 -XStrontianite: 8.5718e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.8300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4282e-001 +XStrontianite: 8.5718e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 484 -SrCO3 added: 4.8400e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4250e-01 -XStrontianite: 8.5750e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.8400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4250e-001 +XStrontianite: 8.5750e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 485 -SrCO3 added: 4.8500e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4219e-01 -XStrontianite: 8.5781e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.8500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4219e-001 +XStrontianite: 8.5781e-001 +XCa: 9.0901e-001 +XSr: 9.0987e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 486 -SrCO3 added: 4.8600e-03 -Log Sigma pi: -8.2975e+00 -XAragonite: 1.4210e-01 -XStrontianite: 8.5790e-01 -XCa: 9.0899e-01 -XSr: 9.1014e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.8600e-003 +Log Sigma pi: -8.2975e+000 +XAragonite: 1.4210e-001 +XStrontianite: 8.5790e-001 +XCa: 9.0899e-001 +XSr: 9.1014e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 487 -SrCO3 added: 4.8700e-03 -Log Sigma pi: -8.2976e+00 -XAragonite: 1.4206e-01 -XStrontianite: 8.5794e-01 -XCa: 9.0895e-01 -XSr: 9.1046e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.8700e-003 +Log Sigma pi: -8.2976e+000 +XAragonite: 1.4206e-001 +XStrontianite: 8.5794e-001 +XCa: 9.0895e-001 +XSr: 9.1046e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 488 -SrCO3 added: 4.8800e-03 -Log Sigma pi: -8.2977e+00 -XAragonite: 1.4202e-01 -XStrontianite: 8.5798e-01 -XCa: 9.0892e-01 -XSr: 9.1078e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.8800e-003 +Log Sigma pi: -8.2977e+000 +XAragonite: 1.4202e-001 +XStrontianite: 8.5798e-001 +XCa: 9.0892e-001 +XSr: 9.1078e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 489 -SrCO3 added: 4.8900e-03 -Log Sigma pi: -8.2979e+00 -XAragonite: 1.4197e-01 -XStrontianite: 8.5803e-01 -XCa: 9.0889e-01 -XSr: 9.1110e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.8900e-003 +Log Sigma pi: -8.2979e+000 +XAragonite: 1.4197e-001 +XStrontianite: 8.5803e-001 +XCa: 9.0889e-001 +XSr: 9.1110e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 490 -SrCO3 added: 4.9000e-03 -Log Sigma pi: -8.2980e+00 -XAragonite: 1.4193e-01 -XStrontianite: 8.5807e-01 -XCa: 9.0886e-01 -XSr: 9.1142e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.9000e-003 +Log Sigma pi: -8.2980e+000 +XAragonite: 1.4193e-001 +XStrontianite: 8.5807e-001 +XCa: 9.0886e-001 +XSr: 9.1142e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 491 -SrCO3 added: 4.9100e-03 -Log Sigma pi: -8.2981e+00 -XAragonite: 1.4189e-01 -XStrontianite: 8.5811e-01 -XCa: 9.0883e-01 -XSr: 9.1174e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.9100e-003 +Log Sigma pi: -8.2981e+000 +XAragonite: 1.4189e-001 +XStrontianite: 8.5811e-001 +XCa: 9.0883e-001 +XSr: 9.1174e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 492 -SrCO3 added: 4.9200e-03 -Log Sigma pi: -8.2982e+00 -XAragonite: 1.4185e-01 -XStrontianite: 8.5815e-01 -XCa: 9.0879e-01 -XSr: 9.1206e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.9200e-003 +Log Sigma pi: -8.2982e+000 +XAragonite: 1.4185e-001 +XStrontianite: 8.5815e-001 +XCa: 9.0879e-001 +XSr: 9.1206e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 493 -SrCO3 added: 4.9300e-03 -Log Sigma pi: -8.2984e+00 -XAragonite: 1.4181e-01 -XStrontianite: 8.5819e-01 -XCa: 9.0876e-01 -XSr: 9.1238e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.9300e-003 +Log Sigma pi: -8.2984e+000 +XAragonite: 1.4181e-001 +XStrontianite: 8.5819e-001 +XCa: 9.0876e-001 +XSr: 9.1238e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 494 -SrCO3 added: 4.9400e-03 -Log Sigma pi: -8.2985e+00 -XAragonite: 1.4176e-01 -XStrontianite: 8.5824e-01 -XCa: 9.0873e-01 -XSr: 9.1270e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.9400e-003 +Log Sigma pi: -8.2985e+000 +XAragonite: 1.4176e-001 +XStrontianite: 8.5824e-001 +XCa: 9.0873e-001 +XSr: 9.1270e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 495 -SrCO3 added: 4.9500e-03 -Log Sigma pi: -8.2986e+00 -XAragonite: 1.4172e-01 -XStrontianite: 8.5828e-01 -XCa: 9.0870e-01 -XSr: 9.1302e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.9500e-003 +Log Sigma pi: -8.2986e+000 +XAragonite: 1.4172e-001 +XStrontianite: 8.5828e-001 +XCa: 9.0870e-001 +XSr: 9.1302e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 496 -SrCO3 added: 4.9600e-03 -Log Sigma pi: -8.2988e+00 -XAragonite: 1.4168e-01 -XStrontianite: 8.5832e-01 -XCa: 9.0867e-01 -XSr: 9.1334e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.9600e-003 +Log Sigma pi: -8.2988e+000 +XAragonite: 1.4168e-001 +XStrontianite: 8.5832e-001 +XCa: 9.0867e-001 +XSr: 9.1334e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 497 -SrCO3 added: 4.9700e-03 -Log Sigma pi: -8.2989e+00 -XAragonite: 1.4164e-01 -XStrontianite: 8.5836e-01 -XCa: 9.0863e-01 -XSr: 9.1366e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.9700e-003 +Log Sigma pi: -8.2989e+000 +XAragonite: 1.4164e-001 +XStrontianite: 8.5836e-001 +XCa: 9.0863e-001 +XSr: 9.1366e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 498 -SrCO3 added: 4.9800e-03 -Log Sigma pi: -8.2990e+00 -XAragonite: 1.4160e-01 -XStrontianite: 8.5840e-01 -XCa: 9.0860e-01 -XSr: 9.1398e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.9800e-003 +Log Sigma pi: -8.2990e+000 +XAragonite: 1.4160e-001 +XStrontianite: 8.5840e-001 +XCa: 9.0860e-001 +XSr: 9.1398e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 499 -SrCO3 added: 4.9900e-03 -Log Sigma pi: -8.2991e+00 -XAragonite: 1.4155e-01 -XStrontianite: 8.5845e-01 -XCa: 9.0857e-01 -XSr: 9.1429e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.9900e-003 +Log Sigma pi: -8.2991e+000 +XAragonite: 1.4155e-001 +XStrontianite: 8.5845e-001 +XCa: 9.0857e-001 +XSr: 9.1429e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 4 Reaction step number: 500 -SrCO3 added: 5.0000e-03 -Log Sigma pi: -8.2993e+00 -XAragonite: 1.4151e-01 -XStrontianite: 8.5849e-01 -XCa: 9.0854e-01 -XSr: 9.1461e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.0000e-003 +Log Sigma pi: -8.2993e+000 +XAragonite: 1.4151e-001 +XStrontianite: 8.5849e-001 +XCa: 9.0854e-001 +XSr: 9.1461e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 USE solution 1 USE solid_solution 1 REACTION 1 SrCO3 1.0 - .1 in 100 steps + .1 in 20 steps END ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 1 -SrCO3 added: 1.0000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 9.8567e-01 -XStrontianite: 1.4329e-02 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.0000e-003 +Log Sigma pi: -8.2993e+000 +XAragonite: 1.4151e-001 +XStrontianite: 8.5849e-001 +XCa: 9.0854e-001 +XSr: 9.1461e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 2 -SrCO3 added: 2.0000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 3.8793e-01 -XStrontianite: 6.1207e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0000e-002 +Log Sigma pi: -8.3559e+000 +XAragonite: 1.2431e-001 +XStrontianite: 8.7569e-001 +XCa: 8.9352e-001 +XSr: 1.0648e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 3 -SrCO3 added: 3.0000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 2.4149e-01 -XStrontianite: 7.5851e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.5000e-002 +Log Sigma pi: -8.4016e+000 +XAragonite: 1.1199e-001 +XStrontianite: 8.8801e-001 +XCa: 8.7986e-001 +XSr: 1.2014e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 4 -SrCO3 added: 4.0000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.7531e-01 -XStrontianite: 8.2469e-01 -XCa: 9.0901e-01 -XSr: 9.0987e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.0000e-002 +Log Sigma pi: -8.4401e+000 +XAragonite: 1.0251e-001 +XStrontianite: 8.9749e-001 +XCa: 8.6716e-001 +XSr: 1.3284e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 5 -SrCO3 added: 5.0000e-03 -Log Sigma pi: -8.2993e+00 -XAragonite: 1.4151e-01 -XStrontianite: 8.5849e-01 -XCa: 9.0854e-01 -XSr: 9.1461e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.5000e-002 +Log Sigma pi: -8.4735e+000 +XAragonite: 9.4874e-002 +XStrontianite: 9.0513e-001 +XCa: 8.5520e-001 +XSr: 1.4480e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 6 -SrCO3 added: 6.0000e-03 -Log Sigma pi: -8.3118e+00 -XAragonite: 1.3751e-01 -XStrontianite: 8.6249e-01 -XCa: 9.0539e-01 -XSr: 9.4606e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.0000e-002 +Log Sigma pi: -8.5029e+000 +XAragonite: 8.8542e-002 +XStrontianite: 9.1146e-001 +XCa: 8.4386e-001 +XSr: 1.5614e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 7 -SrCO3 added: 7.0000e-03 -Log Sigma pi: -8.3236e+00 -XAragonite: 1.3383e-01 -XStrontianite: 8.6617e-01 -XCa: 9.0233e-01 -XSr: 9.7673e-02 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.5000e-002 +Log Sigma pi: -8.5292e+000 +XAragonite: 8.3173e-002 +XStrontianite: 9.1683e-001 +XCa: 8.3304e-001 +XSr: 1.6696e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 8 -SrCO3 added: 8.0000e-03 -Log Sigma pi: -8.3349e+00 -XAragonite: 1.3043e-01 -XStrontianite: 8.6957e-01 -XCa: 8.9933e-01 -XSr: 1.0067e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.0000e-002 +Log Sigma pi: -8.5529e+000 +XAragonite: 7.8540e-002 +XStrontianite: 9.2146e-001 +XCa: 8.2267e-001 +XSr: 1.7733e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 9 -SrCO3 added: 9.0000e-03 -Log Sigma pi: -8.3456e+00 -XAragonite: 1.2726e-01 -XStrontianite: 8.7274e-01 -XCa: 8.9640e-01 -XSr: 1.0360e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.5000e-002 +Log Sigma pi: -8.5746e+000 +XAragonite: 7.4489e-002 +XStrontianite: 9.2551e-001 +XCa: 8.1272e-001 +XSr: 1.8728e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 10 -SrCO3 added: 1.0000e-02 -Log Sigma pi: -8.3559e+00 -XAragonite: 1.2431e-01 -XStrontianite: 8.7569e-01 -XCa: 8.9352e-01 -XSr: 1.0648e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.0000e-002 +Log Sigma pi: -8.5945e+000 +XAragonite: 7.0907e-002 +XStrontianite: 9.2909e-001 +XCa: 8.0313e-001 +XSr: 1.9687e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 11 -SrCO3 added: 1.1000e-02 -Log Sigma pi: -8.3658e+00 -XAragonite: 1.2155e-01 -XStrontianite: 8.7845e-01 -XCa: 8.9070e-01 -XSr: 1.0930e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.5000e-002 +Log Sigma pi: -8.6128e+000 +XAragonite: 6.7710e-002 +XStrontianite: 9.3229e-001 +XCa: 7.9387e-001 +XSr: 2.0613e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 12 -SrCO3 added: 1.2000e-02 -Log Sigma pi: -8.3752e+00 -XAragonite: 1.1895e-01 -XStrontianite: 8.8105e-01 -XCa: 8.8792e-01 -XSr: 1.1208e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.0000e-002 +Log Sigma pi: -8.6298e+000 +XAragonite: 6.4834e-002 +XStrontianite: 9.3517e-001 +XCa: 7.8492e-001 +XSr: 2.1508e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 13 -SrCO3 added: 1.3000e-02 -Log Sigma pi: -8.3843e+00 -XAragonite: 1.1650e-01 -XStrontianite: 8.8350e-01 -XCa: 8.8519e-01 -XSr: 1.1481e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.5000e-002 +Log Sigma pi: -8.6457e+000 +XAragonite: 6.2230e-002 +XStrontianite: 9.3777e-001 +XCa: 7.7626e-001 +XSr: 2.2374e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 14 -SrCO3 added: 1.4000e-02 -Log Sigma pi: -8.3931e+00 -XAragonite: 1.1419e-01 -XStrontianite: 8.8581e-01 -XCa: 8.8251e-01 -XSr: 1.1749e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.0000e-002 +Log Sigma pi: -8.6605e+000 +XAragonite: 5.9857e-002 +XStrontianite: 9.4014e-001 +XCa: 7.6786e-001 +XSr: 2.3214e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 15 -SrCO3 added: 1.5000e-02 -Log Sigma pi: -8.4016e+00 -XAragonite: 1.1199e-01 -XStrontianite: 8.8801e-01 -XCa: 8.7986e-01 -XSr: 1.2014e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.5000e-002 +Log Sigma pi: -8.6745e+000 +XAragonite: 5.7684e-002 +XStrontianite: 9.4232e-001 +XCa: 7.5970e-001 +XSr: 2.4030e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 16 -SrCO3 added: 1.6000e-02 -Log Sigma pi: -8.4098e+00 -XAragonite: 1.0991e-01 -XStrontianite: 8.9009e-01 -XCa: 8.7725e-01 -XSr: 1.2275e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.0000e-002 +Log Sigma pi: -8.6876e+000 +XAragonite: 5.5684e-002 +XStrontianite: 9.4432e-001 +XCa: 7.5178e-001 +XSr: 2.4822e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 17 -SrCO3 added: 1.7000e-02 -Log Sigma pi: -8.4178e+00 -XAragonite: 1.0793e-01 -XStrontianite: 8.9207e-01 -XCa: 8.7468e-01 -XSr: 1.2532e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.5000e-002 +Log Sigma pi: -8.7000e+000 +XAragonite: 5.3837e-002 +XStrontianite: 9.4616e-001 +XCa: 7.4408e-001 +XSr: 2.5592e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 18 -SrCO3 added: 1.8000e-02 -Log Sigma pi: -8.4254e+00 -XAragonite: 1.0604e-01 -XStrontianite: 8.9396e-01 -XCa: 8.7214e-01 -XSr: 1.2786e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.0000e-002 +Log Sigma pi: -8.7117e+000 +XAragonite: 5.2125e-002 +XStrontianite: 9.4788e-001 +XCa: 7.3658e-001 +XSr: 2.6342e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 19 -SrCO3 added: 1.9000e-02 -Log Sigma pi: -8.4329e+00 -XAragonite: 1.0423e-01 -XStrontianite: 8.9577e-01 -XCa: 8.6963e-01 -XSr: 1.3037e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.5000e-002 +Log Sigma pi: -8.7228e+000 +XAragonite: 5.0531e-002 +XStrontianite: 9.4947e-001 +XCa: 7.2928e-001 +XSr: 2.7072e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 5 Reaction step number: 20 -SrCO3 added: 2.0000e-02 -Log Sigma pi: -8.4401e+00 -XAragonite: 1.0251e-01 -XStrontianite: 8.9749e-01 -XCa: 8.6716e-01 -XSr: 1.3284e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 21 -SrCO3 added: 2.1000e-02 -Log Sigma pi: -8.4472e+00 -XAragonite: 1.0086e-01 -XStrontianite: 8.9914e-01 -XCa: 8.6471e-01 -XSr: 1.3529e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 22 -SrCO3 added: 2.2000e-02 -Log Sigma pi: -8.4540e+00 -XAragonite: 9.9270e-02 -XStrontianite: 9.0073e-01 -XCa: 8.6230e-01 -XSr: 1.3770e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 23 -SrCO3 added: 2.3000e-02 -Log Sigma pi: -8.4607e+00 -XAragonite: 9.7747e-02 -XStrontianite: 9.0225e-01 -XCa: 8.5991e-01 -XSr: 1.4009e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 24 -SrCO3 added: 2.4000e-02 -Log Sigma pi: -8.4672e+00 -XAragonite: 9.6283e-02 -XStrontianite: 9.0372e-01 -XCa: 8.5754e-01 -XSr: 1.4246e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 25 -SrCO3 added: 2.5000e-02 -Log Sigma pi: -8.4735e+00 -XAragonite: 9.4874e-02 -XStrontianite: 9.0513e-01 -XCa: 8.5520e-01 -XSr: 1.4480e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 26 -SrCO3 added: 2.6000e-02 -Log Sigma pi: -8.4797e+00 -XAragonite: 9.3517e-02 -XStrontianite: 9.0648e-01 -XCa: 8.5289e-01 -XSr: 1.4711e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 27 -SrCO3 added: 2.7000e-02 -Log Sigma pi: -8.4857e+00 -XAragonite: 9.2208e-02 -XStrontianite: 9.0779e-01 -XCa: 8.5060e-01 -XSr: 1.4940e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 28 -SrCO3 added: 2.8000e-02 -Log Sigma pi: -8.4915e+00 -XAragonite: 9.0944e-02 -XStrontianite: 9.0906e-01 -XCa: 8.4833e-01 -XSr: 1.5167e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 29 -SrCO3 added: 2.9000e-02 -Log Sigma pi: -8.4973e+00 -XAragonite: 8.9723e-02 -XStrontianite: 9.1028e-01 -XCa: 8.4608e-01 -XSr: 1.5392e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 30 -SrCO3 added: 3.0000e-02 -Log Sigma pi: -8.5029e+00 -XAragonite: 8.8542e-02 -XStrontianite: 9.1146e-01 -XCa: 8.4386e-01 -XSr: 1.5614e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 31 -SrCO3 added: 3.1000e-02 -Log Sigma pi: -8.5084e+00 -XAragonite: 8.7400e-02 -XStrontianite: 9.1260e-01 -XCa: 8.4166e-01 -XSr: 1.5834e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 32 -SrCO3 added: 3.2000e-02 -Log Sigma pi: -8.5137e+00 -XAragonite: 8.6294e-02 -XStrontianite: 9.1371e-01 -XCa: 8.3947e-01 -XSr: 1.6053e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 33 -SrCO3 added: 3.3000e-02 -Log Sigma pi: -8.5190e+00 -XAragonite: 8.5221e-02 -XStrontianite: 9.1478e-01 -XCa: 8.3731e-01 -XSr: 1.6269e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 34 -SrCO3 added: 3.4000e-02 -Log Sigma pi: -8.5241e+00 -XAragonite: 8.4182e-02 -XStrontianite: 9.1582e-01 -XCa: 8.3516e-01 -XSr: 1.6484e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 35 -SrCO3 added: 3.5000e-02 -Log Sigma pi: -8.5292e+00 -XAragonite: 8.3173e-02 -XStrontianite: 9.1683e-01 -XCa: 8.3304e-01 -XSr: 1.6696e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 36 -SrCO3 added: 3.6000e-02 -Log Sigma pi: -8.5341e+00 -XAragonite: 8.2193e-02 -XStrontianite: 9.1781e-01 -XCa: 8.3093e-01 -XSr: 1.6907e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 37 -SrCO3 added: 3.7000e-02 -Log Sigma pi: -8.5390e+00 -XAragonite: 8.1241e-02 -XStrontianite: 9.1876e-01 -XCa: 8.2884e-01 -XSr: 1.7116e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 38 -SrCO3 added: 3.8000e-02 -Log Sigma pi: -8.5437e+00 -XAragonite: 8.0316e-02 -XStrontianite: 9.1968e-01 -XCa: 8.2677e-01 -XSr: 1.7323e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 39 -SrCO3 added: 3.9000e-02 -Log Sigma pi: -8.5484e+00 -XAragonite: 7.9416e-02 -XStrontianite: 9.2058e-01 -XCa: 8.2471e-01 -XSr: 1.7529e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 40 -SrCO3 added: 4.0000e-02 -Log Sigma pi: -8.5529e+00 -XAragonite: 7.8540e-02 -XStrontianite: 9.2146e-01 -XCa: 8.2267e-01 -XSr: 1.7733e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 41 -SrCO3 added: 4.1000e-02 -Log Sigma pi: -8.5574e+00 -XAragonite: 7.7688e-02 -XStrontianite: 9.2231e-01 -XCa: 8.2065e-01 -XSr: 1.7935e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 42 -SrCO3 added: 4.2000e-02 -Log Sigma pi: -8.5618e+00 -XAragonite: 7.6857e-02 -XStrontianite: 9.2314e-01 -XCa: 8.1865e-01 -XSr: 1.8135e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 43 -SrCO3 added: 4.3000e-02 -Log Sigma pi: -8.5662e+00 -XAragonite: 7.6048e-02 -XStrontianite: 9.2395e-01 -XCa: 8.1665e-01 -XSr: 1.8335e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 44 -SrCO3 added: 4.4000e-02 -Log Sigma pi: -8.5704e+00 -XAragonite: 7.5259e-02 -XStrontianite: 9.2474e-01 -XCa: 8.1468e-01 -XSr: 1.8532e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 45 -SrCO3 added: 4.5000e-02 -Log Sigma pi: -8.5746e+00 -XAragonite: 7.4489e-02 -XStrontianite: 9.2551e-01 -XCa: 8.1272e-01 -XSr: 1.8728e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 46 -SrCO3 added: 4.6000e-02 -Log Sigma pi: -8.5787e+00 -XAragonite: 7.3738e-02 -XStrontianite: 9.2626e-01 -XCa: 8.1077e-01 -XSr: 1.8923e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 47 -SrCO3 added: 4.7000e-02 -Log Sigma pi: -8.5827e+00 -XAragonite: 7.3005e-02 -XStrontianite: 9.2699e-01 -XCa: 8.0884e-01 -XSr: 1.9116e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 48 -SrCO3 added: 4.8000e-02 -Log Sigma pi: -8.5867e+00 -XAragonite: 7.2290e-02 -XStrontianite: 9.2771e-01 -XCa: 8.0692e-01 -XSr: 1.9308e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 49 -SrCO3 added: 4.9000e-02 -Log Sigma pi: -8.5906e+00 -XAragonite: 7.1590e-02 -XStrontianite: 9.2841e-01 -XCa: 8.0502e-01 -XSr: 1.9498e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 50 -SrCO3 added: 5.0000e-02 -Log Sigma pi: -8.5945e+00 -XAragonite: 7.0907e-02 -XStrontianite: 9.2909e-01 -XCa: 8.0313e-01 -XSr: 1.9687e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 51 -SrCO3 added: 5.1000e-02 -Log Sigma pi: -8.5982e+00 -XAragonite: 7.0239e-02 -XStrontianite: 9.2976e-01 -XCa: 8.0125e-01 -XSr: 1.9875e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 52 -SrCO3 added: 5.2000e-02 -Log Sigma pi: -8.6020e+00 -XAragonite: 6.9586e-02 -XStrontianite: 9.3041e-01 -XCa: 7.9939e-01 -XSr: 2.0061e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 53 -SrCO3 added: 5.3000e-02 -Log Sigma pi: -8.6056e+00 -XAragonite: 6.8947e-02 -XStrontianite: 9.3105e-01 -XCa: 7.9753e-01 -XSr: 2.0247e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 54 -SrCO3 added: 5.4000e-02 -Log Sigma pi: -8.6092e+00 -XAragonite: 6.8322e-02 -XStrontianite: 9.3168e-01 -XCa: 7.9570e-01 -XSr: 2.0430e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 55 -SrCO3 added: 5.5000e-02 -Log Sigma pi: -8.6128e+00 -XAragonite: 6.7710e-02 -XStrontianite: 9.3229e-01 -XCa: 7.9387e-01 -XSr: 2.0613e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 56 -SrCO3 added: 5.6000e-02 -Log Sigma pi: -8.6163e+00 -XAragonite: 6.7111e-02 -XStrontianite: 9.3289e-01 -XCa: 7.9206e-01 -XSr: 2.0794e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 57 -SrCO3 added: 5.7000e-02 -Log Sigma pi: -8.6198e+00 -XAragonite: 6.6524e-02 -XStrontianite: 9.3348e-01 -XCa: 7.9026e-01 -XSr: 2.0974e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 58 -SrCO3 added: 5.8000e-02 -Log Sigma pi: -8.6232e+00 -XAragonite: 6.5950e-02 -XStrontianite: 9.3405e-01 -XCa: 7.8847e-01 -XSr: 2.1153e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 59 -SrCO3 added: 5.9000e-02 -Log Sigma pi: -8.6265e+00 -XAragonite: 6.5386e-02 -XStrontianite: 9.3461e-01 -XCa: 7.8669e-01 -XSr: 2.1331e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 60 -SrCO3 added: 6.0000e-02 -Log Sigma pi: -8.6298e+00 -XAragonite: 6.4834e-02 -XStrontianite: 9.3517e-01 -XCa: 7.8492e-01 -XSr: 2.1508e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 61 -SrCO3 added: 6.1000e-02 -Log Sigma pi: -8.6331e+00 -XAragonite: 6.4293e-02 -XStrontianite: 9.3571e-01 -XCa: 7.8317e-01 -XSr: 2.1683e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 62 -SrCO3 added: 6.2000e-02 -Log Sigma pi: -8.6363e+00 -XAragonite: 6.3762e-02 -XStrontianite: 9.3624e-01 -XCa: 7.8142e-01 -XSr: 2.1858e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 63 -SrCO3 added: 6.3000e-02 -Log Sigma pi: -8.6395e+00 -XAragonite: 6.3242e-02 -XStrontianite: 9.3676e-01 -XCa: 7.7969e-01 -XSr: 2.2031e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 64 -SrCO3 added: 6.4000e-02 -Log Sigma pi: -8.6426e+00 -XAragonite: 6.2731e-02 -XStrontianite: 9.3727e-01 -XCa: 7.7797e-01 -XSr: 2.2203e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 65 -SrCO3 added: 6.5000e-02 -Log Sigma pi: -8.6457e+00 -XAragonite: 6.2230e-02 -XStrontianite: 9.3777e-01 -XCa: 7.7626e-01 -XSr: 2.2374e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 66 -SrCO3 added: 6.6000e-02 -Log Sigma pi: -8.6487e+00 -XAragonite: 6.1738e-02 -XStrontianite: 9.3826e-01 -XCa: 7.7456e-01 -XSr: 2.2544e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 67 -SrCO3 added: 6.7000e-02 -Log Sigma pi: -8.6517e+00 -XAragonite: 6.1255e-02 -XStrontianite: 9.3875e-01 -XCa: 7.7287e-01 -XSr: 2.2713e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 68 -SrCO3 added: 6.8000e-02 -Log Sigma pi: -8.6547e+00 -XAragonite: 6.0780e-02 -XStrontianite: 9.3922e-01 -XCa: 7.7119e-01 -XSr: 2.2881e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 69 -SrCO3 added: 6.9000e-02 -Log Sigma pi: -8.6576e+00 -XAragonite: 6.0314e-02 -XStrontianite: 9.3969e-01 -XCa: 7.6952e-01 -XSr: 2.3048e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 70 -SrCO3 added: 7.0000e-02 -Log Sigma pi: -8.6605e+00 -XAragonite: 5.9857e-02 -XStrontianite: 9.4014e-01 -XCa: 7.6786e-01 -XSr: 2.3214e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 71 -SrCO3 added: 7.1000e-02 -Log Sigma pi: -8.6634e+00 -XAragonite: 5.9407e-02 -XStrontianite: 9.4059e-01 -XCa: 7.6621e-01 -XSr: 2.3379e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 72 -SrCO3 added: 7.2000e-02 -Log Sigma pi: -8.6662e+00 -XAragonite: 5.8965e-02 -XStrontianite: 9.4103e-01 -XCa: 7.6457e-01 -XSr: 2.3543e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 73 -SrCO3 added: 7.3000e-02 -Log Sigma pi: -8.6690e+00 -XAragonite: 5.8531e-02 -XStrontianite: 9.4147e-01 -XCa: 7.6294e-01 -XSr: 2.3706e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 74 -SrCO3 added: 7.4000e-02 -Log Sigma pi: -8.6718e+00 -XAragonite: 5.8104e-02 -XStrontianite: 9.4190e-01 -XCa: 7.6132e-01 -XSr: 2.3868e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 75 -SrCO3 added: 7.5000e-02 -Log Sigma pi: -8.6745e+00 -XAragonite: 5.7684e-02 -XStrontianite: 9.4232e-01 -XCa: 7.5970e-01 -XSr: 2.4030e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 76 -SrCO3 added: 7.6000e-02 -Log Sigma pi: -8.6772e+00 -XAragonite: 5.7271e-02 -XStrontianite: 9.4273e-01 -XCa: 7.5810e-01 -XSr: 2.4190e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 77 -SrCO3 added: 7.7000e-02 -Log Sigma pi: -8.6798e+00 -XAragonite: 5.6864e-02 -XStrontianite: 9.4314e-01 -XCa: 7.5651e-01 -XSr: 2.4349e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 78 -SrCO3 added: 7.8000e-02 -Log Sigma pi: -8.6824e+00 -XAragonite: 5.6465e-02 -XStrontianite: 9.4354e-01 -XCa: 7.5492e-01 -XSr: 2.4508e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 79 -SrCO3 added: 7.9000e-02 -Log Sigma pi: -8.6850e+00 -XAragonite: 5.6071e-02 -XStrontianite: 9.4393e-01 -XCa: 7.5335e-01 -XSr: 2.4665e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 80 -SrCO3 added: 8.0000e-02 -Log Sigma pi: -8.6876e+00 -XAragonite: 5.5684e-02 -XStrontianite: 9.4432e-01 -XCa: 7.5178e-01 -XSr: 2.4822e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 81 -SrCO3 added: 8.1000e-02 -Log Sigma pi: -8.6901e+00 -XAragonite: 5.5303e-02 -XStrontianite: 9.4470e-01 -XCa: 7.5023e-01 -XSr: 2.4977e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 82 -SrCO3 added: 8.2000e-02 -Log Sigma pi: -8.6926e+00 -XAragonite: 5.4928e-02 -XStrontianite: 9.4507e-01 -XCa: 7.4868e-01 -XSr: 2.5132e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 83 -SrCO3 added: 8.3000e-02 -Log Sigma pi: -8.6951e+00 -XAragonite: 5.4559e-02 -XStrontianite: 9.4544e-01 -XCa: 7.4714e-01 -XSr: 2.5286e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 84 -SrCO3 added: 8.4000e-02 -Log Sigma pi: -8.6976e+00 -XAragonite: 5.4196e-02 -XStrontianite: 9.4580e-01 -XCa: 7.4560e-01 -XSr: 2.5440e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 85 -SrCO3 added: 8.5000e-02 -Log Sigma pi: -8.7000e+00 -XAragonite: 5.3837e-02 -XStrontianite: 9.4616e-01 -XCa: 7.4408e-01 -XSr: 2.5592e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 86 -SrCO3 added: 8.6000e-02 -Log Sigma pi: -8.7024e+00 -XAragonite: 5.3485e-02 -XStrontianite: 9.4652e-01 -XCa: 7.4256e-01 -XSr: 2.5744e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 87 -SrCO3 added: 8.7000e-02 -Log Sigma pi: -8.7047e+00 -XAragonite: 5.3137e-02 -XStrontianite: 9.4686e-01 -XCa: 7.4106e-01 -XSr: 2.5894e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 88 -SrCO3 added: 8.8000e-02 -Log Sigma pi: -8.7071e+00 -XAragonite: 5.2795e-02 -XStrontianite: 9.4721e-01 -XCa: 7.3956e-01 -XSr: 2.6044e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 89 -SrCO3 added: 8.9000e-02 -Log Sigma pi: -8.7094e+00 -XAragonite: 5.2457e-02 -XStrontianite: 9.4754e-01 -XCa: 7.3807e-01 -XSr: 2.6193e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 90 -SrCO3 added: 9.0000e-02 -Log Sigma pi: -8.7117e+00 -XAragonite: 5.2125e-02 -XStrontianite: 9.4788e-01 -XCa: 7.3658e-01 -XSr: 2.6342e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 91 -SrCO3 added: 9.1000e-02 -Log Sigma pi: -8.7140e+00 -XAragonite: 5.1797e-02 -XStrontianite: 9.4820e-01 -XCa: 7.3511e-01 -XSr: 2.6489e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 92 -SrCO3 added: 9.2000e-02 -Log Sigma pi: -8.7162e+00 -XAragonite: 5.1474e-02 -XStrontianite: 9.4853e-01 -XCa: 7.3364e-01 -XSr: 2.6636e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 93 -SrCO3 added: 9.3000e-02 -Log Sigma pi: -8.7185e+00 -XAragonite: 5.1155e-02 -XStrontianite: 9.4884e-01 -XCa: 7.3218e-01 -XSr: 2.6782e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 94 -SrCO3 added: 9.4000e-02 -Log Sigma pi: -8.7207e+00 -XAragonite: 5.0841e-02 -XStrontianite: 9.4916e-01 -XCa: 7.3073e-01 -XSr: 2.6927e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 95 -SrCO3 added: 9.5000e-02 -Log Sigma pi: -8.7228e+00 -XAragonite: 5.0531e-02 -XStrontianite: 9.4947e-01 -XCa: 7.2928e-01 -XSr: 2.7072e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 96 -SrCO3 added: 9.6000e-02 -Log Sigma pi: -8.7250e+00 -XAragonite: 5.0226e-02 -XStrontianite: 9.4977e-01 -XCa: 7.2784e-01 -XSr: 2.7216e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 97 -SrCO3 added: 9.7000e-02 -Log Sigma pi: -8.7271e+00 -XAragonite: 4.9924e-02 -XStrontianite: 9.5008e-01 -XCa: 7.2641e-01 -XSr: 2.7359e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 98 -SrCO3 added: 9.8000e-02 -Log Sigma pi: -8.7292e+00 -XAragonite: 4.9627e-02 -XStrontianite: 9.5037e-01 -XCa: 7.2499e-01 -XSr: 2.7501e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 99 -SrCO3 added: 9.9000e-02 -Log Sigma pi: -8.7313e+00 -XAragonite: 4.9334e-02 -XStrontianite: 9.5067e-01 -XCa: 7.2357e-01 -XSr: 2.7643e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 100 -SrCO3 added: 1.0000e-01 -Log Sigma pi: -8.7334e+00 -XAragonite: 4.9044e-02 -XStrontianite: 9.5096e-01 -XCa: 7.2216e-01 -XSr: 2.7784e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0000e-001 +Log Sigma pi: -8.7334e+000 +XAragonite: 4.9044e-002 +XStrontianite: 9.5096e-001 +XCa: 7.2216e-001 +XSr: 2.7784e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 USE solution 1 USE solid_solution 1 @@ -8138,1299 +7114,1299 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 1 -SrCO3 added: 1.0000e-01 -Log Sigma pi: -8.7334e+00 -XAragonite: 4.9044e-02 -XStrontianite: 9.5096e-01 -XCa: 7.2216e-01 -XSr: 2.7784e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.0000e-001 +Log Sigma pi: -8.7334e+000 +XAragonite: 4.9044e-002 +XStrontianite: 9.5096e-001 +XCa: 7.2216e-001 +XSr: 2.7784e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 2 -SrCO3 added: 2.0000e-01 -Log Sigma pi: -8.8746e+00 -XAragonite: 3.1529e-02 -XStrontianite: 9.6847e-01 -XCa: 6.0843e-01 -XSr: 3.9157e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.0000e-001 +Log Sigma pi: -8.8746e+000 +XAragonite: 3.1529e-002 +XStrontianite: 9.6847e-001 +XCa: 6.0843e-001 +XSr: 3.9157e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 3 -SrCO3 added: 3.0000e-01 -Log Sigma pi: -8.9515e+00 -XAragonite: 2.3611e-02 -XStrontianite: 9.7639e-01 -XCa: 5.2912e-01 -XSr: 4.7088e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.0000e-001 +Log Sigma pi: -8.9515e+000 +XAragonite: 2.3611e-002 +XStrontianite: 9.7639e-001 +XCa: 5.2912e-001 +XSr: 4.7088e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 4 -SrCO3 added: 4.0000e-01 -Log Sigma pi: -9.0015e+00 -XAragonite: 1.8992e-02 -XStrontianite: 9.8101e-01 -XCa: 4.6954e-01 -XSr: 5.3046e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.0000e-001 +Log Sigma pi: -9.0015e+000 +XAragonite: 1.8992e-002 +XStrontianite: 9.8101e-001 +XCa: 4.6954e-001 +XSr: 5.3046e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 5 -SrCO3 added: 5.0000e-01 -Log Sigma pi: -9.0371e+00 -XAragonite: 1.5935e-02 -XStrontianite: 9.8407e-01 -XCa: 4.2272e-01 -XSr: 5.7728e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.0000e-001 +Log Sigma pi: -9.0371e+000 +XAragonite: 1.5935e-002 +XStrontianite: 9.8407e-001 +XCa: 4.2272e-001 +XSr: 5.7728e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 6 -SrCO3 added: 6.0000e-01 -Log Sigma pi: -9.0640e+00 -XAragonite: 1.3750e-02 -XStrontianite: 9.8625e-01 -XCa: 3.8479e-01 -XSr: 6.1521e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.0000e-001 +Log Sigma pi: -9.0640e+000 +XAragonite: 1.3750e-002 +XStrontianite: 9.8625e-001 +XCa: 3.8479e-001 +XSr: 6.1521e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 7 -SrCO3 added: 7.0000e-01 -Log Sigma pi: -9.0851e+00 -XAragonite: 1.2105e-02 -XStrontianite: 9.8790e-01 -XCa: 3.5335e-01 -XSr: 6.4665e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.0000e-001 +Log Sigma pi: -9.0851e+000 +XAragonite: 1.2105e-002 +XStrontianite: 9.8790e-001 +XCa: 3.5335e-001 +XSr: 6.4665e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 8 -SrCO3 added: 8.0000e-01 -Log Sigma pi: -9.1022e+00 -XAragonite: 1.0819e-02 -XStrontianite: 9.8918e-01 -XCa: 3.2680e-01 -XSr: 6.7320e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.0000e-001 +Log Sigma pi: -9.1022e+000 +XAragonite: 1.0819e-002 +XStrontianite: 9.8918e-001 +XCa: 3.2680e-001 +XSr: 6.7320e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 9 -SrCO3 added: 9.0000e-01 -Log Sigma pi: -9.1162e+00 -XAragonite: 9.7855e-03 -XStrontianite: 9.9021e-01 -XCa: 3.0406e-01 -XSr: 6.9594e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.0000e-001 +Log Sigma pi: -9.1162e+000 +XAragonite: 9.7855e-003 +XStrontianite: 9.9021e-001 +XCa: 3.0406e-001 +XSr: 6.9594e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 10 SrCO3 added: 1 -Log Sigma pi: -9.1281e+00 -XAragonite: 8.9352e-03 -XStrontianite: 9.9106e-01 -XCa: 2.8435e-01 -XSr: 7.1565e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +Log Sigma pi: -9.1281e+000 +XAragonite: 8.9352e-003 +XStrontianite: 9.9106e-001 +XCa: 2.8435e-001 +XSr: 7.1565e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 11 -SrCO3 added: 1.1000e+00 -Log Sigma pi: -9.1382e+00 -XAragonite: 8.2229e-03 -XStrontianite: 9.9178e-01 -XCa: 2.6708e-01 -XSr: 7.3292e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.1000e+000 +Log Sigma pi: -9.1382e+000 +XAragonite: 8.2229e-003 +XStrontianite: 9.9178e-001 +XCa: 2.6708e-001 +XSr: 7.3292e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 12 -SrCO3 added: 1.2000e+00 -Log Sigma pi: -9.1470e+00 -XAragonite: 7.6172e-03 -XStrontianite: 9.9238e-01 -XCa: 2.5183e-01 -XSr: 7.4817e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.2000e+000 +Log Sigma pi: -9.1470e+000 +XAragonite: 7.6172e-003 +XStrontianite: 9.9238e-001 +XCa: 2.5183e-001 +XSr: 7.4817e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 13 -SrCO3 added: 1.3000e+00 -Log Sigma pi: -9.1547e+00 -XAragonite: 7.0957e-03 -XStrontianite: 9.9290e-01 -XCa: 2.3825e-01 -XSr: 7.6175e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.3000e+000 +Log Sigma pi: -9.1547e+000 +XAragonite: 7.0957e-003 +XStrontianite: 9.9290e-001 +XCa: 2.3825e-001 +XSr: 7.6175e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 14 -SrCO3 added: 1.4000e+00 -Log Sigma pi: -9.1614e+00 -XAragonite: 6.6418e-03 -XStrontianite: 9.9336e-01 -XCa: 2.2608e-01 -XSr: 7.7392e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.4000e+000 +Log Sigma pi: -9.1614e+000 +XAragonite: 6.6418e-003 +XStrontianite: 9.9336e-001 +XCa: 2.2608e-001 +XSr: 7.7392e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 15 -SrCO3 added: 1.5000e+00 -Log Sigma pi: -9.1674e+00 -XAragonite: 6.2431e-03 -XStrontianite: 9.9376e-01 -XCa: 2.1511e-01 -XSr: 7.8489e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.5000e+000 +Log Sigma pi: -9.1674e+000 +XAragonite: 6.2431e-003 +XStrontianite: 9.9376e-001 +XCa: 2.1511e-001 +XSr: 7.8489e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 16 -SrCO3 added: 1.6000e+00 -Log Sigma pi: -9.1728e+00 -XAragonite: 5.8899e-03 -XStrontianite: 9.9411e-01 -XCa: 2.0516e-01 -XSr: 7.9484e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.6000e+000 +Log Sigma pi: -9.1728e+000 +XAragonite: 5.8899e-003 +XStrontianite: 9.9411e-001 +XCa: 2.0516e-001 +XSr: 7.9484e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 17 -SrCO3 added: 1.7000e+00 -Log Sigma pi: -9.1776e+00 -XAragonite: 5.5749e-03 -XStrontianite: 9.9443e-01 -XCa: 1.9610e-01 -XSr: 8.0390e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.7000e+000 +Log Sigma pi: -9.1776e+000 +XAragonite: 5.5749e-003 +XStrontianite: 9.9443e-001 +XCa: 1.9610e-001 +XSr: 8.0390e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 18 -SrCO3 added: 1.8000e+00 -Log Sigma pi: -9.1820e+00 -XAragonite: 5.2921e-03 -XStrontianite: 9.9471e-01 -XCa: 1.8782e-01 -XSr: 8.1218e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.8000e+000 +Log Sigma pi: -9.1820e+000 +XAragonite: 5.2921e-003 +XStrontianite: 9.9471e-001 +XCa: 1.8782e-001 +XSr: 8.1218e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 19 -SrCO3 added: 1.9000e+00 -Log Sigma pi: -9.1860e+00 -XAragonite: 5.0369e-03 -XStrontianite: 9.9496e-01 -XCa: 1.8021e-01 -XSr: 8.1979e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 1.9000e+000 +Log Sigma pi: -9.1860e+000 +XAragonite: 5.0369e-003 +XStrontianite: 9.9496e-001 +XCa: 1.8021e-001 +XSr: 8.1979e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 20 SrCO3 added: 2 -Log Sigma pi: -9.1896e+00 -XAragonite: 4.8052e-03 -XStrontianite: 9.9519e-01 -XCa: 1.7320e-01 -XSr: 8.2680e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +Log Sigma pi: -9.1896e+000 +XAragonite: 4.8052e-003 +XStrontianite: 9.9519e-001 +XCa: 1.7320e-001 +XSr: 8.2680e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 21 -SrCO3 added: 2.1000e+00 -Log Sigma pi: -9.1929e+00 -XAragonite: 4.5941e-03 -XStrontianite: 9.9541e-01 -XCa: 1.6672e-01 -XSr: 8.3328e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.1000e+000 +Log Sigma pi: -9.1929e+000 +XAragonite: 4.5941e-003 +XStrontianite: 9.9541e-001 +XCa: 1.6672e-001 +XSr: 8.3328e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 22 -SrCO3 added: 2.2000e+00 -Log Sigma pi: -9.1960e+00 -XAragonite: 4.4009e-03 -XStrontianite: 9.9560e-01 -XCa: 1.6071e-01 -XSr: 8.3929e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.2000e+000 +Log Sigma pi: -9.1960e+000 +XAragonite: 4.4009e-003 +XStrontianite: 9.9560e-001 +XCa: 1.6071e-001 +XSr: 8.3929e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 23 -SrCO3 added: 2.3000e+00 -Log Sigma pi: -9.1988e+00 -XAragonite: 4.2233e-03 -XStrontianite: 9.9578e-01 -XCa: 1.5512e-01 -XSr: 8.4488e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.3000e+000 +Log Sigma pi: -9.1988e+000 +XAragonite: 4.2233e-003 +XStrontianite: 9.9578e-001 +XCa: 1.5512e-001 +XSr: 8.4488e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 24 -SrCO3 added: 2.4000e+00 -Log Sigma pi: -9.2015e+00 -XAragonite: 4.0596e-03 -XStrontianite: 9.9594e-01 -XCa: 1.4990e-01 -XSr: 8.5010e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.4000e+000 +Log Sigma pi: -9.2015e+000 +XAragonite: 4.0596e-003 +XStrontianite: 9.9594e-001 +XCa: 1.4990e-001 +XSr: 8.5010e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 25 -SrCO3 added: 2.5000e+00 -Log Sigma pi: -9.2039e+00 -XAragonite: 3.9082e-03 -XStrontianite: 9.9609e-01 -XCa: 1.4503e-01 -XSr: 8.5497e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.5000e+000 +Log Sigma pi: -9.2039e+000 +XAragonite: 3.9082e-003 +XStrontianite: 9.9609e-001 +XCa: 1.4503e-001 +XSr: 8.5497e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 26 -SrCO3 added: 2.6000e+00 -Log Sigma pi: -9.2062e+00 -XAragonite: 3.7677e-03 -XStrontianite: 9.9623e-01 -XCa: 1.4047e-01 -XSr: 8.5953e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.6000e+000 +Log Sigma pi: -9.2062e+000 +XAragonite: 3.7677e-003 +XStrontianite: 9.9623e-001 +XCa: 1.4047e-001 +XSr: 8.5953e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 27 -SrCO3 added: 2.7000e+00 -Log Sigma pi: -9.2083e+00 -XAragonite: 3.6370e-03 -XStrontianite: 9.9636e-01 -XCa: 1.3618e-01 -XSr: 8.6382e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.7000e+000 +Log Sigma pi: -9.2083e+000 +XAragonite: 3.6370e-003 +XStrontianite: 9.9636e-001 +XCa: 1.3618e-001 +XSr: 8.6382e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 28 -SrCO3 added: 2.8000e+00 -Log Sigma pi: -9.2103e+00 -XAragonite: 3.5151e-03 -XStrontianite: 9.9648e-01 -XCa: 1.3216e-01 -XSr: 8.6784e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.8000e+000 +Log Sigma pi: -9.2103e+000 +XAragonite: 3.5151e-003 +XStrontianite: 9.9648e-001 +XCa: 1.3216e-001 +XSr: 8.6784e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 29 -SrCO3 added: 2.9000e+00 -Log Sigma pi: -9.2122e+00 -XAragonite: 3.4011e-03 -XStrontianite: 9.9660e-01 -XCa: 1.2836e-01 -XSr: 8.7164e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 2.9000e+000 +Log Sigma pi: -9.2122e+000 +XAragonite: 3.4011e-003 +XStrontianite: 9.9660e-001 +XCa: 1.2836e-001 +XSr: 8.7164e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 30 SrCO3 added: 3 -Log Sigma pi: -9.2139e+00 -XAragonite: 3.2944e-03 -XStrontianite: 9.9671e-01 -XCa: 1.2478e-01 -XSr: 8.7522e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +Log Sigma pi: -9.2139e+000 +XAragonite: 3.2944e-003 +XStrontianite: 9.9671e-001 +XCa: 1.2478e-001 +XSr: 8.7522e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 31 -SrCO3 added: 3.1000e+00 -Log Sigma pi: -9.2156e+00 -XAragonite: 3.1941e-03 -XStrontianite: 9.9681e-01 -XCa: 1.2139e-01 -XSr: 8.7861e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.1000e+000 +Log Sigma pi: -9.2156e+000 +XAragonite: 3.1941e-003 +XStrontianite: 9.9681e-001 +XCa: 1.2139e-001 +XSr: 8.7861e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 32 -SrCO3 added: 3.2000e+00 -Log Sigma pi: -9.2171e+00 -XAragonite: 3.0998e-03 -XStrontianite: 9.9690e-01 -XCa: 1.1818e-01 -XSr: 8.8182e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.2000e+000 +Log Sigma pi: -9.2171e+000 +XAragonite: 3.0998e-003 +XStrontianite: 9.9690e-001 +XCa: 1.1818e-001 +XSr: 8.8182e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 33 -SrCO3 added: 3.3000e+00 -Log Sigma pi: -9.2186e+00 -XAragonite: 3.0109e-03 -XStrontianite: 9.9699e-01 -XCa: 1.1514e-01 -XSr: 8.8486e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.3000e+000 +Log Sigma pi: -9.2186e+000 +XAragonite: 3.0109e-003 +XStrontianite: 9.9699e-001 +XCa: 1.1514e-001 +XSr: 8.8486e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 34 -SrCO3 added: 3.4000e+00 -Log Sigma pi: -9.2200e+00 -XAragonite: 2.9270e-03 -XStrontianite: 9.9707e-01 -XCa: 1.1225e-01 -XSr: 8.8775e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.4000e+000 +Log Sigma pi: -9.2200e+000 +XAragonite: 2.9270e-003 +XStrontianite: 9.9707e-001 +XCa: 1.1225e-001 +XSr: 8.8775e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 35 -SrCO3 added: 3.5000e+00 -Log Sigma pi: -9.2213e+00 -XAragonite: 2.8476e-03 -XStrontianite: 9.9715e-01 -XCa: 1.0950e-01 -XSr: 8.9050e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.5000e+000 +Log Sigma pi: -9.2213e+000 +XAragonite: 2.8476e-003 +XStrontianite: 9.9715e-001 +XCa: 1.0950e-001 +XSr: 8.9050e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 36 -SrCO3 added: 3.6000e+00 -Log Sigma pi: -9.2226e+00 -XAragonite: 2.7725e-03 -XStrontianite: 9.9723e-01 -XCa: 1.0688e-01 -XSr: 8.9312e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.6000e+000 +Log Sigma pi: -9.2226e+000 +XAragonite: 2.7725e-003 +XStrontianite: 9.9723e-001 +XCa: 1.0688e-001 +XSr: 8.9312e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 37 -SrCO3 added: 3.7000e+00 -Log Sigma pi: -9.2238e+00 -XAragonite: 2.7012e-03 -XStrontianite: 9.9730e-01 -XCa: 1.0439e-01 -XSr: 8.9561e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.7000e+000 +Log Sigma pi: -9.2238e+000 +XAragonite: 2.7012e-003 +XStrontianite: 9.9730e-001 +XCa: 1.0439e-001 +XSr: 8.9561e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 38 -SrCO3 added: 3.8000e+00 -Log Sigma pi: -9.2249e+00 -XAragonite: 2.6335e-03 -XStrontianite: 9.9737e-01 -XCa: 1.0201e-01 -XSr: 8.9799e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.8000e+000 +Log Sigma pi: -9.2249e+000 +XAragonite: 2.6335e-003 +XStrontianite: 9.9737e-001 +XCa: 1.0201e-001 +XSr: 8.9799e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 39 -SrCO3 added: 3.9000e+00 -Log Sigma pi: -9.2260e+00 -XAragonite: 2.5691e-03 -XStrontianite: 9.9743e-01 -XCa: 9.9738e-02 -XSr: 9.0026e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 3.9000e+000 +Log Sigma pi: -9.2260e+000 +XAragonite: 2.5691e-003 +XStrontianite: 9.9743e-001 +XCa: 9.9738e-002 +XSr: 9.0026e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 40 SrCO3 added: 4 -Log Sigma pi: -9.2270e+00 -XAragonite: 2.5078e-03 -XStrontianite: 9.9749e-01 -XCa: 9.7564e-02 -XSr: 9.0244e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +Log Sigma pi: -9.2270e+000 +XAragonite: 2.5078e-003 +XStrontianite: 9.9749e-001 +XCa: 9.7564e-002 +XSr: 9.0244e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 41 -SrCO3 added: 4.1000e+00 -Log Sigma pi: -9.2280e+00 -XAragonite: 2.4494e-03 -XStrontianite: 9.9755e-01 -XCa: 9.5483e-02 -XSr: 9.0452e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.1000e+000 +Log Sigma pi: -9.2280e+000 +XAragonite: 2.4494e-003 +XStrontianite: 9.9755e-001 +XCa: 9.5483e-002 +XSr: 9.0452e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 42 -SrCO3 added: 4.2000e+00 -Log Sigma pi: -9.2289e+00 -XAragonite: 2.3936e-03 -XStrontianite: 9.9761e-01 -XCa: 9.3489e-02 -XSr: 9.0651e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.2000e+000 +Log Sigma pi: -9.2289e+000 +XAragonite: 2.3936e-003 +XStrontianite: 9.9761e-001 +XCa: 9.3489e-002 +XSr: 9.0651e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 43 -SrCO3 added: 4.3000e+00 -Log Sigma pi: -9.2298e+00 -XAragonite: 2.3404e-03 -XStrontianite: 9.9766e-01 -XCa: 9.1577e-02 -XSr: 9.0842e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.3000e+000 +Log Sigma pi: -9.2298e+000 +XAragonite: 2.3404e-003 +XStrontianite: 9.9766e-001 +XCa: 9.1577e-002 +XSr: 9.0842e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 44 -SrCO3 added: 4.4000e+00 -Log Sigma pi: -9.2307e+00 -XAragonite: 2.2894e-03 -XStrontianite: 9.9771e-01 -XCa: 8.9742e-02 -XSr: 9.1026e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.4000e+000 +Log Sigma pi: -9.2307e+000 +XAragonite: 2.2894e-003 +XStrontianite: 9.9771e-001 +XCa: 8.9742e-002 +XSr: 9.1026e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 45 -SrCO3 added: 4.5000e+00 -Log Sigma pi: -9.2315e+00 -XAragonite: 2.2406e-03 -XStrontianite: 9.9776e-01 -XCa: 8.7979e-02 -XSr: 9.1202e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.5000e+000 +Log Sigma pi: -9.2315e+000 +XAragonite: 2.2406e-003 +XStrontianite: 9.9776e-001 +XCa: 8.7979e-002 +XSr: 9.1202e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 46 -SrCO3 added: 4.6000e+00 -Log Sigma pi: -9.2323e+00 -XAragonite: 2.1939e-03 -XStrontianite: 9.9781e-01 -XCa: 8.6284e-02 -XSr: 9.1372e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.6000e+000 +Log Sigma pi: -9.2323e+000 +XAragonite: 2.1939e-003 +XStrontianite: 9.9781e-001 +XCa: 8.6284e-002 +XSr: 9.1372e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 47 -SrCO3 added: 4.7000e+00 -Log Sigma pi: -9.2331e+00 -XAragonite: 2.1491e-03 -XStrontianite: 9.9785e-01 -XCa: 8.4653e-02 -XSr: 9.1535e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.7000e+000 +Log Sigma pi: -9.2331e+000 +XAragonite: 2.1491e-003 +XStrontianite: 9.9785e-001 +XCa: 8.4653e-002 +XSr: 9.1535e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 48 -SrCO3 added: 4.8000e+00 -Log Sigma pi: -9.2338e+00 -XAragonite: 2.1060e-03 -XStrontianite: 9.9789e-01 -XCa: 8.3083e-02 -XSr: 9.1692e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.8000e+000 +Log Sigma pi: -9.2338e+000 +XAragonite: 2.1060e-003 +XStrontianite: 9.9789e-001 +XCa: 8.3083e-002 +XSr: 9.1692e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 49 -SrCO3 added: 4.9000e+00 -Log Sigma pi: -9.2345e+00 -XAragonite: 2.0647e-03 -XStrontianite: 9.9794e-01 -XCa: 8.1570e-02 -XSr: 9.1843e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 4.9000e+000 +Log Sigma pi: -9.2345e+000 +XAragonite: 2.0647e-003 +XStrontianite: 9.9794e-001 +XCa: 8.1570e-002 +XSr: 9.1843e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 50 SrCO3 added: 5 -Log Sigma pi: -9.2352e+00 -XAragonite: 2.0249e-03 -XStrontianite: 9.9798e-01 -XCa: 8.0112e-02 -XSr: 9.1989e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +Log Sigma pi: -9.2352e+000 +XAragonite: 2.0249e-003 +XStrontianite: 9.9798e-001 +XCa: 8.0112e-002 +XSr: 9.1989e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 51 -SrCO3 added: 5.1000e+00 -Log Sigma pi: -9.2359e+00 -XAragonite: 1.9867e-03 -XStrontianite: 9.9801e-01 -XCa: 7.8704e-02 -XSr: 9.2130e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.1000e+000 +Log Sigma pi: -9.2359e+000 +XAragonite: 1.9867e-003 +XStrontianite: 9.9801e-001 +XCa: 7.8704e-002 +XSr: 9.2130e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 52 -SrCO3 added: 5.2000e+00 -Log Sigma pi: -9.2365e+00 -XAragonite: 1.9499e-03 -XStrontianite: 9.9805e-01 -XCa: 7.7346e-02 -XSr: 9.2265e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.2000e+000 +Log Sigma pi: -9.2365e+000 +XAragonite: 1.9499e-003 +XStrontianite: 9.9805e-001 +XCa: 7.7346e-002 +XSr: 9.2265e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 53 -SrCO3 added: 5.3000e+00 -Log Sigma pi: -9.2371e+00 -XAragonite: 1.9144e-03 -XStrontianite: 9.9809e-01 -XCa: 7.6033e-02 -XSr: 9.2397e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.3000e+000 +Log Sigma pi: -9.2371e+000 +XAragonite: 1.9144e-003 +XStrontianite: 9.9809e-001 +XCa: 7.6033e-002 +XSr: 9.2397e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 54 -SrCO3 added: 5.4000e+00 -Log Sigma pi: -9.2377e+00 -XAragonite: 1.8802e-03 -XStrontianite: 9.9812e-01 -XCa: 7.4765e-02 -XSr: 9.2524e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.4000e+000 +Log Sigma pi: -9.2377e+000 +XAragonite: 1.8802e-003 +XStrontianite: 9.9812e-001 +XCa: 7.4765e-002 +XSr: 9.2524e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 55 -SrCO3 added: 5.5000e+00 -Log Sigma pi: -9.2383e+00 -XAragonite: 1.8472e-03 -XStrontianite: 9.9815e-01 -XCa: 7.3538e-02 -XSr: 9.2646e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.5000e+000 +Log Sigma pi: -9.2383e+000 +XAragonite: 1.8472e-003 +XStrontianite: 9.9815e-001 +XCa: 7.3538e-002 +XSr: 9.2646e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 56 -SrCO3 added: 5.6000e+00 -Log Sigma pi: -9.2388e+00 -XAragonite: 1.8153e-03 -XStrontianite: 9.9818e-01 -XCa: 7.2350e-02 -XSr: 9.2765e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.6000e+000 +Log Sigma pi: -9.2388e+000 +XAragonite: 1.8153e-003 +XStrontianite: 9.9818e-001 +XCa: 7.2350e-002 +XSr: 9.2765e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 57 -SrCO3 added: 5.7000e+00 -Log Sigma pi: -9.2393e+00 -XAragonite: 1.7845e-03 -XStrontianite: 9.9822e-01 -XCa: 7.1201e-02 -XSr: 9.2880e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.7000e+000 +Log Sigma pi: -9.2393e+000 +XAragonite: 1.7845e-003 +XStrontianite: 9.9822e-001 +XCa: 7.1201e-002 +XSr: 9.2880e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 58 -SrCO3 added: 5.8000e+00 -Log Sigma pi: -9.2398e+00 -XAragonite: 1.7548e-03 -XStrontianite: 9.9825e-01 -XCa: 7.0087e-02 -XSr: 9.2991e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.8000e+000 +Log Sigma pi: -9.2398e+000 +XAragonite: 1.7548e-003 +XStrontianite: 9.9825e-001 +XCa: 7.0087e-002 +XSr: 9.2991e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 59 -SrCO3 added: 5.9000e+00 -Log Sigma pi: -9.2403e+00 -XAragonite: 1.7260e-03 -XStrontianite: 9.9827e-01 -XCa: 6.9008e-02 -XSr: 9.3099e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 5.9000e+000 +Log Sigma pi: -9.2403e+000 +XAragonite: 1.7260e-003 +XStrontianite: 9.9827e-001 +XCa: 6.9008e-002 +XSr: 9.3099e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 60 SrCO3 added: 6 -Log Sigma pi: -9.2408e+00 -XAragonite: 1.6982e-03 -XStrontianite: 9.9830e-01 -XCa: 6.7962e-02 -XSr: 9.3204e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +Log Sigma pi: -9.2408e+000 +XAragonite: 1.6982e-003 +XStrontianite: 9.9830e-001 +XCa: 6.7962e-002 +XSr: 9.3204e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 61 -SrCO3 added: 6.1000e+00 -Log Sigma pi: -9.2413e+00 -XAragonite: 1.6712e-03 -XStrontianite: 9.9833e-01 -XCa: 6.6947e-02 -XSr: 9.3305e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.1000e+000 +Log Sigma pi: -9.2413e+000 +XAragonite: 1.6712e-003 +XStrontianite: 9.9833e-001 +XCa: 6.6947e-002 +XSr: 9.3305e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 62 -SrCO3 added: 6.2000e+00 -Log Sigma pi: -9.2417e+00 -XAragonite: 1.6451e-03 -XStrontianite: 9.9835e-01 -XCa: 6.5961e-02 -XSr: 9.3404e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.2000e+000 +Log Sigma pi: -9.2417e+000 +XAragonite: 1.6451e-003 +XStrontianite: 9.9835e-001 +XCa: 6.5961e-002 +XSr: 9.3404e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 63 -SrCO3 added: 6.3000e+00 -Log Sigma pi: -9.2422e+00 -XAragonite: 1.6198e-03 -XStrontianite: 9.9838e-01 -XCa: 6.5005e-02 -XSr: 9.3500e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.3000e+000 +Log Sigma pi: -9.2422e+000 +XAragonite: 1.6198e-003 +XStrontianite: 9.9838e-001 +XCa: 6.5005e-002 +XSr: 9.3500e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 64 -SrCO3 added: 6.4000e+00 -Log Sigma pi: -9.2426e+00 -XAragonite: 1.5952e-03 -XStrontianite: 9.9840e-01 -XCa: 6.4076e-02 -XSr: 9.3592e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.4000e+000 +Log Sigma pi: -9.2426e+000 +XAragonite: 1.5952e-003 +XStrontianite: 9.9840e-001 +XCa: 6.4076e-002 +XSr: 9.3592e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 65 -SrCO3 added: 6.5000e+00 -Log Sigma pi: -9.2430e+00 -XAragonite: 1.5714e-03 -XStrontianite: 9.9843e-01 -XCa: 6.3173e-02 -XSr: 9.3683e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.5000e+000 +Log Sigma pi: -9.2430e+000 +XAragonite: 1.5714e-003 +XStrontianite: 9.9843e-001 +XCa: 6.3173e-002 +XSr: 9.3683e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 66 -SrCO3 added: 6.6000e+00 -Log Sigma pi: -9.2434e+00 -XAragonite: 1.5483e-03 -XStrontianite: 9.9845e-01 -XCa: 6.2295e-02 -XSr: 9.3771e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.6000e+000 +Log Sigma pi: -9.2434e+000 +XAragonite: 1.5483e-003 +XStrontianite: 9.9845e-001 +XCa: 6.2295e-002 +XSr: 9.3771e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 67 -SrCO3 added: 6.7000e+00 -Log Sigma pi: -9.2438e+00 -XAragonite: 1.5258e-03 -XStrontianite: 9.9847e-01 -XCa: 6.1441e-02 -XSr: 9.3856e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.7000e+000 +Log Sigma pi: -9.2438e+000 +XAragonite: 1.5258e-003 +XStrontianite: 9.9847e-001 +XCa: 6.1441e-002 +XSr: 9.3856e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 68 -SrCO3 added: 6.8000e+00 -Log Sigma pi: -9.2442e+00 -XAragonite: 1.5040e-03 -XStrontianite: 9.9850e-01 -XCa: 6.0610e-02 -XSr: 9.3939e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.8000e+000 +Log Sigma pi: -9.2442e+000 +XAragonite: 1.5040e-003 +XStrontianite: 9.9850e-001 +XCa: 6.0610e-002 +XSr: 9.3939e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 69 -SrCO3 added: 6.9000e+00 -Log Sigma pi: -9.2446e+00 -XAragonite: 1.4829e-03 -XStrontianite: 9.9852e-01 -XCa: 5.9802e-02 -XSr: 9.4020e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 6.9000e+000 +Log Sigma pi: -9.2446e+000 +XAragonite: 1.4829e-003 +XStrontianite: 9.9852e-001 +XCa: 5.9802e-002 +XSr: 9.4020e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 70 SrCO3 added: 7 -Log Sigma pi: -9.2449e+00 -XAragonite: 1.4623e-03 -XStrontianite: 9.9854e-01 -XCa: 5.9015e-02 -XSr: 9.4099e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +Log Sigma pi: -9.2449e+000 +XAragonite: 1.4623e-003 +XStrontianite: 9.9854e-001 +XCa: 5.9015e-002 +XSr: 9.4099e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 71 -SrCO3 added: 7.1000e+00 -Log Sigma pi: -9.2453e+00 -XAragonite: 1.4422e-03 -XStrontianite: 9.9856e-01 -XCa: 5.8248e-02 -XSr: 9.4175e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.1000e+000 +Log Sigma pi: -9.2453e+000 +XAragonite: 1.4422e-003 +XStrontianite: 9.9856e-001 +XCa: 5.8248e-002 +XSr: 9.4175e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 72 -SrCO3 added: 7.2000e+00 -Log Sigma pi: -9.2456e+00 -XAragonite: 1.4227e-03 -XStrontianite: 9.9858e-01 -XCa: 5.7501e-02 -XSr: 9.4250e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.2000e+000 +Log Sigma pi: -9.2456e+000 +XAragonite: 1.4227e-003 +XStrontianite: 9.9858e-001 +XCa: 5.7501e-002 +XSr: 9.4250e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 73 -SrCO3 added: 7.3000e+00 -Log Sigma pi: -9.2459e+00 -XAragonite: 1.4038e-03 -XStrontianite: 9.9860e-01 -XCa: 5.6773e-02 -XSr: 9.4323e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.3000e+000 +Log Sigma pi: -9.2459e+000 +XAragonite: 1.4038e-003 +XStrontianite: 9.9860e-001 +XCa: 5.6773e-002 +XSr: 9.4323e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 74 -SrCO3 added: 7.4000e+00 -Log Sigma pi: -9.2463e+00 -XAragonite: 1.3853e-03 -XStrontianite: 9.9861e-01 -XCa: 5.6063e-02 -XSr: 9.4394e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.4000e+000 +Log Sigma pi: -9.2463e+000 +XAragonite: 1.3853e-003 +XStrontianite: 9.9861e-001 +XCa: 5.6063e-002 +XSr: 9.4394e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 75 -SrCO3 added: 7.5000e+00 -Log Sigma pi: -9.2466e+00 -XAragonite: 1.3673e-03 -XStrontianite: 9.9863e-01 -XCa: 5.5370e-02 -XSr: 9.4463e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.5000e+000 +Log Sigma pi: -9.2466e+000 +XAragonite: 1.3673e-003 +XStrontianite: 9.9863e-001 +XCa: 5.5370e-002 +XSr: 9.4463e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 76 -SrCO3 added: 7.6000e+00 -Log Sigma pi: -9.2469e+00 -XAragonite: 1.3498e-03 -XStrontianite: 9.9865e-01 -XCa: 5.4695e-02 -XSr: 9.4530e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.6000e+000 +Log Sigma pi: -9.2469e+000 +XAragonite: 1.3498e-003 +XStrontianite: 9.9865e-001 +XCa: 5.4695e-002 +XSr: 9.4530e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 77 -SrCO3 added: 7.7000e+00 -Log Sigma pi: -9.2472e+00 -XAragonite: 1.3327e-03 -XStrontianite: 9.9867e-01 -XCa: 5.4036e-02 -XSr: 9.4596e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.7000e+000 +Log Sigma pi: -9.2472e+000 +XAragonite: 1.3327e-003 +XStrontianite: 9.9867e-001 +XCa: 5.4036e-002 +XSr: 9.4596e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 78 -SrCO3 added: 7.8000e+00 -Log Sigma pi: -9.2475e+00 -XAragonite: 1.3160e-03 -XStrontianite: 9.9868e-01 -XCa: 5.3392e-02 -XSr: 9.4661e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.8000e+000 +Log Sigma pi: -9.2475e+000 +XAragonite: 1.3160e-003 +XStrontianite: 9.9868e-001 +XCa: 5.3392e-002 +XSr: 9.4661e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 79 -SrCO3 added: 7.9000e+00 -Log Sigma pi: -9.2478e+00 -XAragonite: 1.2998e-03 -XStrontianite: 9.9870e-01 -XCa: 5.2764e-02 -XSr: 9.4724e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 7.9000e+000 +Log Sigma pi: -9.2478e+000 +XAragonite: 1.2998e-003 +XStrontianite: 9.9870e-001 +XCa: 5.2764e-002 +XSr: 9.4724e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 80 SrCO3 added: 8 -Log Sigma pi: -9.2480e+00 -XAragonite: 1.2840e-03 -XStrontianite: 9.9872e-01 -XCa: 5.2150e-02 -XSr: 9.4785e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +Log Sigma pi: -9.2480e+000 +XAragonite: 1.2840e-003 +XStrontianite: 9.9872e-001 +XCa: 5.2150e-002 +XSr: 9.4785e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 81 -SrCO3 added: 8.1000e+00 -Log Sigma pi: -9.2483e+00 -XAragonite: 1.2685e-03 -XStrontianite: 9.9873e-01 -XCa: 5.1551e-02 -XSr: 9.4845e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.1000e+000 +Log Sigma pi: -9.2483e+000 +XAragonite: 1.2685e-003 +XStrontianite: 9.9873e-001 +XCa: 5.1551e-002 +XSr: 9.4845e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 82 -SrCO3 added: 8.2000e+00 -Log Sigma pi: -9.2486e+00 -XAragonite: 1.2534e-03 -XStrontianite: 9.9875e-01 -XCa: 5.0965e-02 -XSr: 9.4903e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.2000e+000 +Log Sigma pi: -9.2486e+000 +XAragonite: 1.2534e-003 +XStrontianite: 9.9875e-001 +XCa: 5.0965e-002 +XSr: 9.4903e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 83 -SrCO3 added: 8.3000e+00 -Log Sigma pi: -9.2488e+00 -XAragonite: 1.2386e-03 -XStrontianite: 9.9876e-01 -XCa: 5.0392e-02 -XSr: 9.4961e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.3000e+000 +Log Sigma pi: -9.2488e+000 +XAragonite: 1.2386e-003 +XStrontianite: 9.9876e-001 +XCa: 5.0392e-002 +XSr: 9.4961e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 84 -SrCO3 added: 8.4000e+00 -Log Sigma pi: -9.2491e+00 -XAragonite: 1.2242e-03 -XStrontianite: 9.9878e-01 -XCa: 4.9832e-02 -XSr: 9.5017e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.4000e+000 +Log Sigma pi: -9.2491e+000 +XAragonite: 1.2242e-003 +XStrontianite: 9.9878e-001 +XCa: 4.9832e-002 +XSr: 9.5017e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 85 -SrCO3 added: 8.5000e+00 -Log Sigma pi: -9.2493e+00 -XAragonite: 1.2102e-03 -XStrontianite: 9.9879e-01 -XCa: 4.9285e-02 -XSr: 9.5072e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.5000e+000 +Log Sigma pi: -9.2493e+000 +XAragonite: 1.2102e-003 +XStrontianite: 9.9879e-001 +XCa: 4.9285e-002 +XSr: 9.5072e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 86 -SrCO3 added: 8.6000e+00 -Log Sigma pi: -9.2496e+00 -XAragonite: 1.1964e-03 -XStrontianite: 9.9880e-01 -XCa: 4.8749e-02 -XSr: 9.5125e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.6000e+000 +Log Sigma pi: -9.2496e+000 +XAragonite: 1.1964e-003 +XStrontianite: 9.9880e-001 +XCa: 4.8749e-002 +XSr: 9.5125e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 87 -SrCO3 added: 8.7000e+00 -Log Sigma pi: -9.2498e+00 -XAragonite: 1.1830e-03 -XStrontianite: 9.9882e-01 -XCa: 4.8225e-02 -XSr: 9.5178e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.7000e+000 +Log Sigma pi: -9.2498e+000 +XAragonite: 1.1830e-003 +XStrontianite: 9.9882e-001 +XCa: 4.8225e-002 +XSr: 9.5178e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 88 -SrCO3 added: 8.8000e+00 -Log Sigma pi: -9.2500e+00 -XAragonite: 1.1698e-03 -XStrontianite: 9.9883e-01 -XCa: 4.7712e-02 -XSr: 9.5229e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.8000e+000 +Log Sigma pi: -9.2500e+000 +XAragonite: 1.1698e-003 +XStrontianite: 9.9883e-001 +XCa: 4.7712e-002 +XSr: 9.5229e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 89 -SrCO3 added: 8.9000e+00 -Log Sigma pi: -9.2503e+00 -XAragonite: 1.1570e-03 -XStrontianite: 9.9884e-01 -XCa: 4.7209e-02 -XSr: 9.5279e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 8.9000e+000 +Log Sigma pi: -9.2503e+000 +XAragonite: 1.1570e-003 +XStrontianite: 9.9884e-001 +XCa: 4.7209e-002 +XSr: 9.5279e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 90 SrCO3 added: 9 -Log Sigma pi: -9.2505e+00 -XAragonite: 1.1444e-03 -XStrontianite: 9.9886e-01 -XCa: 4.6718e-02 -XSr: 9.5328e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +Log Sigma pi: -9.2505e+000 +XAragonite: 1.1444e-003 +XStrontianite: 9.9886e-001 +XCa: 4.6718e-002 +XSr: 9.5328e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 91 -SrCO3 added: 9.1000e+00 -Log Sigma pi: -9.2507e+00 -XAragonite: 1.1321e-03 -XStrontianite: 9.9887e-01 -XCa: 4.6236e-02 -XSr: 9.5376e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.1000e+000 +Log Sigma pi: -9.2507e+000 +XAragonite: 1.1321e-003 +XStrontianite: 9.9887e-001 +XCa: 4.6236e-002 +XSr: 9.5376e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 92 -SrCO3 added: 9.2000e+00 -Log Sigma pi: -9.2509e+00 -XAragonite: 1.1201e-03 -XStrontianite: 9.9888e-01 -XCa: 4.5764e-02 -XSr: 9.5424e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.2000e+000 +Log Sigma pi: -9.2509e+000 +XAragonite: 1.1201e-003 +XStrontianite: 9.9888e-001 +XCa: 4.5764e-002 +XSr: 9.5424e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 93 -SrCO3 added: 9.3000e+00 -Log Sigma pi: -9.2511e+00 -XAragonite: 1.1083e-03 -XStrontianite: 9.9889e-01 -XCa: 4.5302e-02 -XSr: 9.5470e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.3000e+000 +Log Sigma pi: -9.2511e+000 +XAragonite: 1.1083e-003 +XStrontianite: 9.9889e-001 +XCa: 4.5302e-002 +XSr: 9.5470e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 94 -SrCO3 added: 9.4000e+00 -Log Sigma pi: -9.2513e+00 -XAragonite: 1.0967e-03 -XStrontianite: 9.9890e-01 -XCa: 4.4849e-02 -XSr: 9.5515e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.4000e+000 +Log Sigma pi: -9.2513e+000 +XAragonite: 1.0967e-003 +XStrontianite: 9.9890e-001 +XCa: 4.4849e-002 +XSr: 9.5515e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 95 -SrCO3 added: 9.5000e+00 -Log Sigma pi: -9.2515e+00 -XAragonite: 1.0854e-03 -XStrontianite: 9.9891e-01 -XCa: 4.4405e-02 -XSr: 9.5560e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.5000e+000 +Log Sigma pi: -9.2515e+000 +XAragonite: 1.0854e-003 +XStrontianite: 9.9891e-001 +XCa: 4.4405e-002 +XSr: 9.5560e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 96 -SrCO3 added: 9.6000e+00 -Log Sigma pi: -9.2517e+00 -XAragonite: 1.0744e-03 -XStrontianite: 9.9893e-01 -XCa: 4.3969e-02 -XSr: 9.5603e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.6000e+000 +Log Sigma pi: -9.2517e+000 +XAragonite: 1.0744e-003 +XStrontianite: 9.9893e-001 +XCa: 4.3969e-002 +XSr: 9.5603e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 97 -SrCO3 added: 9.7000e+00 -Log Sigma pi: -9.2519e+00 -XAragonite: 1.0635e-03 -XStrontianite: 9.9894e-01 -XCa: 4.3543e-02 -XSr: 9.5646e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.7000e+000 +Log Sigma pi: -9.2519e+000 +XAragonite: 1.0635e-003 +XStrontianite: 9.9894e-001 +XCa: 4.3543e-002 +XSr: 9.5646e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 98 -SrCO3 added: 9.8000e+00 -Log Sigma pi: -9.2521e+00 -XAragonite: 1.0529e-03 -XStrontianite: 9.9895e-01 -XCa: 4.3124e-02 -XSr: 9.5688e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.8000e+000 +Log Sigma pi: -9.2521e+000 +XAragonite: 1.0529e-003 +XStrontianite: 9.9895e-001 +XCa: 4.3124e-002 +XSr: 9.5688e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 99 -SrCO3 added: 9.9000e+00 -Log Sigma pi: -9.2523e+00 -XAragonite: 1.0425e-03 -XStrontianite: 9.9896e-01 -XCa: 4.2713e-02 -XSr: 9.5729e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +SrCO3 added: 9.9000e+000 +Log Sigma pi: -9.2523e+000 +XAragonite: 1.0425e-003 +XStrontianite: 9.9896e-001 +XCa: 4.2713e-002 +XSr: 9.5729e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 ----------------------------------User print----------------------------------- Simulation number: 6 Reaction step number: 100 SrCO3 added: 10 -Log Sigma pi: -9.2525e+00 -XAragonite: 1.0323e-03 -XStrontianite: 9.9897e-01 -XCa: 4.2310e-02 -XSr: 9.5769e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 +Log Sigma pi: -9.2525e+000 +XAragonite: 1.0323e-003 +XStrontianite: 9.9897e-001 +XCa: 4.2310e-002 +XSr: 9.5769e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 diff --git a/ex10.sel b/ex10.sel index a04f5970..8fdc6b71 100644 --- a/ex10.sel +++ b/ex10.sel @@ -1,701 +1,621 @@ reaction lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront - 1.0000e-05 -8.3356e+00 9.9996e-01 4.2096e-05 9.9905e-01 9.4867e-04 1.0000e-10 1.0000e-10 6.5428e-06 2.7544e-10 - 2.0000e-05 -8.3352e+00 9.9992e-01 8.4301e-05 9.9810e-01 1.8967e-03 1.0000e-10 1.0000e-10 1.3083e-05 1.1030e-09 - 3.0000e-05 -8.3348e+00 9.9987e-01 1.2662e-04 9.9716e-01 2.8440e-03 1.0000e-10 1.0000e-10 1.9622e-05 2.4848e-09 - 4.0000e-05 -8.3345e+00 9.9983e-01 1.6904e-04 9.9621e-01 3.7906e-03 1.0000e-10 1.0000e-10 2.6159e-05 4.4226e-09 - 5.0000e-05 -8.3341e+00 9.9979e-01 2.1158e-04 9.9526e-01 4.7366e-03 1.0000e-10 1.0000e-10 3.2693e-05 6.9185e-09 - 6.0000e-05 -8.3337e+00 9.9975e-01 2.5422e-04 9.9432e-01 5.6819e-03 1.0000e-10 1.0000e-10 3.9225e-05 9.9745e-09 - 7.0000e-05 -8.3333e+00 9.9970e-01 2.9698e-04 9.9337e-01 6.6265e-03 1.0000e-10 1.0000e-10 4.5755e-05 1.3593e-08 - 8.0000e-05 -8.3329e+00 9.9966e-01 3.3985e-04 9.9243e-01 7.5705e-03 1.0000e-10 1.0000e-10 5.2283e-05 1.7775e-08 - 9.0000e-05 -8.3325e+00 9.9962e-01 3.8284e-04 9.9149e-01 8.5137e-03 1.0000e-10 1.0000e-10 5.8809e-05 2.2523e-08 - 1.0000e-04 -8.3321e+00 9.9957e-01 4.2593e-04 9.9054e-01 9.4563e-03 1.0000e-10 1.0000e-10 6.5333e-05 2.7839e-08 - 1.1000e-04 -8.3318e+00 9.9953e-01 4.6914e-04 9.8960e-01 1.0398e-02 1.0000e-10 1.0000e-10 7.1855e-05 3.3726e-08 - 1.2000e-04 -8.3314e+00 9.9949e-01 5.1247e-04 9.8866e-01 1.1340e-02 1.0000e-10 1.0000e-10 7.8374e-05 4.0185e-08 - 1.3000e-04 -8.3310e+00 9.9944e-01 5.5591e-04 9.8772e-01 1.2280e-02 1.0000e-10 1.0000e-10 8.4891e-05 4.7218e-08 - 1.4000e-04 -8.3306e+00 9.9940e-01 5.9946e-04 9.8678e-01 1.3220e-02 1.0000e-10 1.0000e-10 9.1407e-05 5.4828e-08 - 1.5000e-04 -8.3302e+00 9.9936e-01 6.4313e-04 9.8584e-01 1.4159e-02 1.0000e-10 1.0000e-10 9.7920e-05 6.3016e-08 - 1.6000e-04 -8.3298e+00 9.9931e-01 6.8692e-04 9.8490e-01 1.5098e-02 1.0000e-10 1.0000e-10 1.0443e-04 7.1784e-08 - 1.7000e-04 -8.3294e+00 9.9927e-01 7.3082e-04 9.8396e-01 1.6036e-02 1.0000e-10 1.0000e-10 1.1094e-04 8.1136e-08 - 1.8000e-04 -8.3290e+00 9.9923e-01 7.7484e-04 9.8303e-01 1.6973e-02 1.0000e-10 1.0000e-10 1.1745e-04 9.1072e-08 - 1.9000e-04 -8.3287e+00 9.9918e-01 8.1897e-04 9.8209e-01 1.7909e-02 1.0000e-10 1.0000e-10 1.2395e-04 1.0160e-07 - 2.0000e-04 -8.3283e+00 9.9914e-01 8.6323e-04 9.8115e-01 1.8845e-02 1.0000e-10 1.0000e-10 1.3045e-04 1.1271e-07 - 2.1000e-04 -8.3279e+00 9.9909e-01 9.0760e-04 9.8022e-01 1.9780e-02 1.0000e-10 1.0000e-10 1.3695e-04 1.2441e-07 - 2.2000e-04 -8.3275e+00 9.9905e-01 9.5209e-04 9.7929e-01 2.0715e-02 1.0000e-10 1.0000e-10 1.4345e-04 1.3671e-07 - 2.3000e-04 -8.3271e+00 9.9900e-01 9.9670e-04 9.7835e-01 2.1649e-02 1.0000e-10 1.0000e-10 1.4995e-04 1.4960e-07 - 2.4000e-04 -8.3267e+00 9.9896e-01 1.0414e-03 9.7742e-01 2.2582e-02 1.0000e-10 1.0000e-10 1.5644e-04 1.6309e-07 - 2.5000e-04 -8.3263e+00 9.9891e-01 1.0863e-03 9.7649e-01 2.3514e-02 1.0000e-10 1.0000e-10 1.6293e-04 1.7719e-07 - 2.6000e-04 -8.3259e+00 9.9887e-01 1.1313e-03 9.7555e-01 2.4446e-02 1.0000e-10 1.0000e-10 1.6942e-04 1.9188e-07 - 2.7000e-04 -8.3256e+00 9.9882e-01 1.1764e-03 9.7462e-01 2.5377e-02 1.0000e-10 1.0000e-10 1.7591e-04 2.0718e-07 - 2.8000e-04 -8.3252e+00 9.9878e-01 1.2216e-03 9.7369e-01 2.6308e-02 1.0000e-10 1.0000e-10 1.8240e-04 2.2308e-07 - 2.9000e-04 -8.3248e+00 9.9873e-01 1.2669e-03 9.7276e-01 2.7238e-02 1.0000e-10 1.0000e-10 1.8888e-04 2.3960e-07 - 3.0000e-04 -8.3244e+00 9.9869e-01 1.3124e-03 9.7183e-01 2.8167e-02 1.0000e-10 1.0000e-10 1.9536e-04 2.5672e-07 - 3.1000e-04 -8.3240e+00 9.9864e-01 1.3580e-03 9.7090e-01 2.9095e-02 1.0000e-10 1.0000e-10 2.0184e-04 2.7446e-07 - 3.2000e-04 -8.3236e+00 9.9860e-01 1.4037e-03 9.6998e-01 3.0023e-02 1.0000e-10 1.0000e-10 2.0832e-04 2.9282e-07 - 3.3000e-04 -8.3232e+00 9.9855e-01 1.4495e-03 9.6905e-01 3.0950e-02 1.0000e-10 1.0000e-10 2.1479e-04 3.1179e-07 - 3.4000e-04 -8.3228e+00 9.9850e-01 1.4955e-03 9.6812e-01 3.1877e-02 1.0000e-10 1.0000e-10 2.2126e-04 3.3139e-07 - 3.5000e-04 -8.3225e+00 9.9846e-01 1.5416e-03 9.6720e-01 3.2802e-02 1.0000e-10 1.0000e-10 2.2773e-04 3.5161e-07 - 3.6000e-04 -8.3221e+00 9.9841e-01 1.5878e-03 9.6627e-01 3.3727e-02 1.0000e-10 1.0000e-10 2.3420e-04 3.7245e-07 - 3.7000e-04 -8.3217e+00 9.9837e-01 1.6341e-03 9.6535e-01 3.4652e-02 1.0000e-10 1.0000e-10 2.4067e-04 3.9392e-07 - 3.8000e-04 -8.3213e+00 9.9832e-01 1.6806e-03 9.6442e-01 3.5576e-02 1.0000e-10 1.0000e-10 2.4713e-04 4.1602e-07 - 3.9000e-04 -8.3209e+00 9.9827e-01 1.7272e-03 9.6350e-01 3.6499e-02 1.0000e-10 1.0000e-10 2.5359e-04 4.3876e-07 - 4.0000e-04 -8.3205e+00 9.9823e-01 1.7739e-03 9.6258e-01 3.7421e-02 1.0000e-10 1.0000e-10 2.6005e-04 4.6213e-07 - 4.1000e-04 -8.3201e+00 9.9818e-01 1.8208e-03 9.6166e-01 3.8343e-02 1.0000e-10 1.0000e-10 2.6651e-04 4.8614e-07 - 4.2000e-04 -8.3197e+00 9.9813e-01 1.8677e-03 9.6074e-01 3.9264e-02 1.0000e-10 1.0000e-10 2.7297e-04 5.1078e-07 - 4.3000e-04 -8.3193e+00 9.9809e-01 1.9149e-03 9.5982e-01 4.0184e-02 1.0000e-10 1.0000e-10 2.7942e-04 5.3607e-07 - 4.4000e-04 -8.3190e+00 9.9804e-01 1.9621e-03 9.5890e-01 4.1104e-02 1.0000e-10 1.0000e-10 2.8587e-04 5.6201e-07 - 4.5000e-04 -8.3186e+00 9.9799e-01 2.0095e-03 9.5798e-01 4.2023e-02 1.0000e-10 1.0000e-10 2.9232e-04 5.8859e-07 - 4.6000e-04 -8.3182e+00 9.9794e-01 2.0570e-03 9.5706e-01 4.2941e-02 1.0000e-10 1.0000e-10 2.9877e-04 6.1583e-07 - 4.7000e-04 -8.3178e+00 9.9790e-01 2.1046e-03 9.5614e-01 4.3859e-02 1.0000e-10 1.0000e-10 3.0521e-04 6.4371e-07 - 4.8000e-04 -8.3174e+00 9.9785e-01 2.1524e-03 9.5522e-01 4.4776e-02 1.0000e-10 1.0000e-10 3.1165e-04 6.7225e-07 - 4.9000e-04 -8.3170e+00 9.9780e-01 2.2003e-03 9.5431e-01 4.5692e-02 1.0000e-10 1.0000e-10 3.1809e-04 7.0145e-07 - 5.0000e-04 -8.3166e+00 9.9775e-01 2.2484e-03 9.5339e-01 4.6608e-02 1.0000e-10 1.0000e-10 3.2453e-04 7.3131e-07 - 5.1000e-04 -8.3162e+00 9.9770e-01 2.2966e-03 9.5248e-01 4.7523e-02 1.0000e-10 1.0000e-10 3.3097e-04 7.6183e-07 - 5.2000e-04 -8.3159e+00 9.9766e-01 2.3449e-03 9.5156e-01 4.8437e-02 1.0000e-10 1.0000e-10 3.3740e-04 7.9302e-07 - 5.3000e-04 -8.3155e+00 9.9761e-01 2.3933e-03 9.5065e-01 4.9351e-02 1.0000e-10 1.0000e-10 3.4383e-04 8.2488e-07 - 5.4000e-04 -8.3151e+00 9.9756e-01 2.4419e-03 9.4974e-01 5.0264e-02 1.0000e-10 1.0000e-10 3.5026e-04 8.5740e-07 - 5.5000e-04 -8.3147e+00 9.9751e-01 2.4907e-03 9.4882e-01 5.1176e-02 1.0000e-10 1.0000e-10 3.5669e-04 8.9060e-07 - 5.6000e-04 -8.3143e+00 9.9746e-01 2.5395e-03 9.4791e-01 5.2088e-02 1.0000e-10 1.0000e-10 3.6311e-04 9.2448e-07 - 5.7000e-04 -8.3139e+00 9.9741e-01 2.5885e-03 9.4700e-01 5.2999e-02 1.0000e-10 1.0000e-10 3.6954e-04 9.5904e-07 - 5.8000e-04 -8.3135e+00 9.9736e-01 2.6377e-03 9.4609e-01 5.3909e-02 1.0000e-10 1.0000e-10 3.7596e-04 9.9428e-07 - 5.9000e-04 -8.3131e+00 9.9731e-01 2.6870e-03 9.4518e-01 5.4819e-02 1.0000e-10 1.0000e-10 3.8237e-04 1.0302e-06 - 6.0000e-04 -8.3127e+00 9.9726e-01 2.7364e-03 9.4427e-01 5.5728e-02 1.0000e-10 1.0000e-10 3.8879e-04 1.0668e-06 - 6.1000e-04 -8.3123e+00 9.9721e-01 2.7860e-03 9.4336e-01 5.6636e-02 1.0000e-10 1.0000e-10 3.9520e-04 1.1041e-06 - 6.2000e-04 -8.3120e+00 9.9716e-01 2.8357e-03 9.4246e-01 5.7544e-02 1.0000e-10 1.0000e-10 4.0162e-04 1.1421e-06 - 6.3000e-04 -8.3116e+00 9.9711e-01 2.8856e-03 9.4155e-01 5.8451e-02 1.0000e-10 1.0000e-10 4.0803e-04 1.1808e-06 - 6.4000e-04 -8.3112e+00 9.9706e-01 2.9356e-03 9.4064e-01 5.9357e-02 1.0000e-10 1.0000e-10 4.1443e-04 1.2202e-06 - 6.5000e-04 -8.3108e+00 9.9701e-01 2.9857e-03 9.3974e-01 6.0263e-02 1.0000e-10 1.0000e-10 4.2084e-04 1.2603e-06 - 6.6000e-04 -8.3104e+00 9.9696e-01 3.0360e-03 9.3883e-01 6.1167e-02 1.0000e-10 1.0000e-10 4.2724e-04 1.3011e-06 - 6.7000e-04 -8.3100e+00 9.9691e-01 3.0864e-03 9.3793e-01 6.2072e-02 1.0000e-10 1.0000e-10 4.3364e-04 1.3426e-06 - 6.8000e-04 -8.3096e+00 9.9686e-01 3.1370e-03 9.3702e-01 6.2975e-02 1.0000e-10 1.0000e-10 4.4004e-04 1.3848e-06 - 6.9000e-04 -8.3092e+00 9.9681e-01 3.1878e-03 9.3612e-01 6.3878e-02 1.0000e-10 1.0000e-10 4.4644e-04 1.4277e-06 - 7.0000e-04 -8.3088e+00 9.9676e-01 3.2386e-03 9.3522e-01 6.4780e-02 1.0000e-10 1.0000e-10 4.5283e-04 1.4713e-06 - 7.1000e-04 -8.3084e+00 9.9671e-01 3.2897e-03 9.3432e-01 6.5682e-02 1.0000e-10 1.0000e-10 4.5922e-04 1.5157e-06 - 7.2000e-04 -8.3081e+00 9.9666e-01 3.3409e-03 9.3342e-01 6.6583e-02 1.0000e-10 1.0000e-10 4.6561e-04 1.5608e-06 - 7.3000e-04 -8.3077e+00 9.9661e-01 3.3922e-03 9.3252e-01 6.7483e-02 1.0000e-10 1.0000e-10 4.7200e-04 1.6066e-06 - 7.4000e-04 -8.3073e+00 9.9656e-01 3.4437e-03 9.3162e-01 6.8383e-02 1.0000e-10 1.0000e-10 4.7839e-04 1.6531e-06 - 7.5000e-04 -8.3069e+00 9.9650e-01 3.4953e-03 9.3072e-01 6.9282e-02 1.0000e-10 1.0000e-10 4.8477e-04 1.7004e-06 - 7.6000e-04 -8.3065e+00 9.9645e-01 3.5471e-03 9.2982e-01 7.0180e-02 1.0000e-10 1.0000e-10 4.9115e-04 1.7484e-06 - 7.7000e-04 -8.3061e+00 9.9640e-01 3.5990e-03 9.2892e-01 7.1077e-02 1.0000e-10 1.0000e-10 4.9753e-04 1.7971e-06 - 7.8000e-04 -8.3057e+00 9.9635e-01 3.6511e-03 9.2803e-01 7.1974e-02 1.0000e-10 1.0000e-10 5.0391e-04 1.8466e-06 - 7.9000e-04 -8.3053e+00 9.9630e-01 3.7034e-03 9.2713e-01 7.2870e-02 1.0000e-10 1.0000e-10 5.1028e-04 1.8968e-06 - 8.0000e-04 -8.3049e+00 9.9624e-01 3.7558e-03 9.2623e-01 7.3766e-02 1.0000e-10 1.0000e-10 5.1665e-04 1.9477e-06 - 8.1000e-04 -8.3045e+00 9.9619e-01 3.8083e-03 9.2534e-01 7.4661e-02 1.0000e-10 1.0000e-10 5.2302e-04 1.9995e-06 - 8.2000e-04 -8.3042e+00 9.9614e-01 3.8611e-03 9.2445e-01 7.5555e-02 1.0000e-10 1.0000e-10 5.2939e-04 2.0519e-06 - 8.3000e-04 -8.3038e+00 9.9609e-01 3.9139e-03 9.2355e-01 7.6448e-02 1.0000e-10 1.0000e-10 5.3576e-04 2.1052e-06 - 8.4000e-04 -8.3034e+00 9.9603e-01 3.9670e-03 9.2266e-01 7.7341e-02 1.0000e-10 1.0000e-10 5.4212e-04 2.1591e-06 - 8.5000e-04 -8.3030e+00 9.9598e-01 4.0202e-03 9.2177e-01 7.8233e-02 1.0000e-10 1.0000e-10 5.4848e-04 2.2139e-06 - 8.6000e-04 -8.3026e+00 9.9593e-01 4.0735e-03 9.2088e-01 7.9125e-02 1.0000e-10 1.0000e-10 5.5484e-04 2.2694e-06 - 8.7000e-04 -8.3022e+00 9.9587e-01 4.1270e-03 9.1998e-01 8.0016e-02 1.0000e-10 1.0000e-10 5.6120e-04 2.3257e-06 - 8.8000e-04 -8.3018e+00 9.9582e-01 4.1807e-03 9.1909e-01 8.0906e-02 1.0000e-10 1.0000e-10 5.6755e-04 2.3827e-06 - 8.9000e-04 -8.3014e+00 9.9577e-01 4.2346e-03 9.1820e-01 8.1795e-02 1.0000e-10 1.0000e-10 5.7390e-04 2.4406e-06 - 9.0000e-04 -8.3010e+00 9.9571e-01 4.2886e-03 9.1732e-01 8.2684e-02 1.0000e-10 1.0000e-10 5.8025e-04 2.4992e-06 - 9.1000e-04 -8.3006e+00 9.9566e-01 4.3427e-03 9.1643e-01 8.3572e-02 1.0000e-10 1.0000e-10 5.8660e-04 2.5586e-06 - 9.2000e-04 -8.3002e+00 9.9560e-01 4.3971e-03 9.1554e-01 8.4460e-02 1.0000e-10 1.0000e-10 5.9295e-04 2.6187e-06 - 9.3000e-04 -8.2999e+00 9.9555e-01 4.4516e-03 9.1465e-01 8.5347e-02 1.0000e-10 1.0000e-10 5.9929e-04 2.6797e-06 - 9.4000e-04 -8.2995e+00 9.9549e-01 4.5062e-03 9.1377e-01 8.6233e-02 1.0000e-10 1.0000e-10 6.0563e-04 2.7415e-06 - 9.5000e-04 -8.2991e+00 9.9544e-01 4.5611e-03 9.1288e-01 8.7118e-02 1.0000e-10 1.0000e-10 6.1197e-04 2.8040e-06 - 9.6000e-04 -8.2987e+00 9.9538e-01 4.6161e-03 9.1200e-01 8.8003e-02 1.0000e-10 1.0000e-10 6.1831e-04 2.8674e-06 - 9.7000e-04 -8.2983e+00 9.9533e-01 4.6713e-03 9.1111e-01 8.8887e-02 1.0000e-10 1.0000e-10 6.2464e-04 2.9316e-06 - 9.8000e-04 -8.2979e+00 9.9527e-01 4.7266e-03 9.1023e-01 8.9770e-02 1.0000e-10 1.0000e-10 6.3097e-04 2.9965e-06 - 9.9000e-04 -8.2975e+00 9.9522e-01 4.7821e-03 9.0935e-01 9.0653e-02 1.0000e-10 1.0000e-10 6.3730e-04 3.0623e-06 - 1.0000e-03 -8.2974e+00 9.8567e-01 1.4329e-02 9.0901e-01 9.0987e-02 6.4175e-04 7.2473e-06 6.3970e-04 9.2997e-06 - 1.0100e-03 -8.2974e+00 9.7071e-01 2.9286e-02 9.0901e-01 9.0987e-02 6.4009e-04 1.8914e-05 6.3970e-04 1.9300e-05 - 1.0200e-03 -8.2974e+00 9.5620e-01 4.3796e-02 9.0901e-01 9.0987e-02 6.3842e-04 3.0580e-05 6.3970e-04 2.9300e-05 - 1.0300e-03 -8.2974e+00 9.4212e-01 5.7879e-02 9.0901e-01 9.0987e-02 6.3675e-04 4.2246e-05 6.3970e-04 3.9300e-05 - 1.0400e-03 -8.2974e+00 9.2845e-01 7.1552e-02 9.0901e-01 9.0987e-02 6.3509e-04 5.3912e-05 6.3970e-04 4.9300e-05 - 1.0500e-03 -8.2974e+00 9.1516e-01 8.4835e-02 9.0901e-01 9.0987e-02 6.3342e-04 6.5578e-05 6.3970e-04 5.9300e-05 - 1.0600e-03 -8.2974e+00 9.0226e-01 9.7743e-02 9.0901e-01 9.0987e-02 6.3176e-04 7.7245e-05 6.3970e-04 6.9300e-05 - 1.0700e-03 -8.2974e+00 8.8971e-01 1.1029e-01 9.0901e-01 9.0987e-02 6.3009e-04 8.8911e-05 6.3970e-04 7.9300e-05 - 1.0800e-03 -8.2974e+00 8.7750e-01 1.2250e-01 9.0901e-01 9.0987e-02 6.2842e-04 1.0058e-04 6.3970e-04 8.9300e-05 - 1.0900e-03 -8.2974e+00 8.6563e-01 1.3437e-01 9.0901e-01 9.0987e-02 6.2676e-04 1.1224e-04 6.3970e-04 9.9300e-05 - 1.1000e-03 -8.2974e+00 8.5407e-01 1.4593e-01 9.0901e-01 9.0987e-02 6.2509e-04 1.2391e-04 6.3970e-04 1.0930e-04 - 1.1100e-03 -8.2974e+00 8.4282e-01 1.5718e-01 9.0901e-01 9.0987e-02 6.2342e-04 1.3558e-04 6.3970e-04 1.1930e-04 - 1.1200e-03 -8.2974e+00 8.3186e-01 1.6814e-01 9.0901e-01 9.0987e-02 6.2176e-04 1.4724e-04 6.3970e-04 1.2930e-04 - 1.1300e-03 -8.2974e+00 8.2118e-01 1.7882e-01 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9.0901e-01 9.0987e-02 3.2684e-04 2.2122e-03 6.3970e-04 1.8993e-03 - 2.9000e-03 -8.2974e+00 2.5096e-01 7.4904e-01 9.0901e-01 9.0987e-02 3.2517e-04 2.2238e-03 6.3970e-04 1.9093e-03 - 2.9100e-03 -8.2974e+00 2.4998e-01 7.5002e-01 9.0901e-01 9.0987e-02 3.2351e-04 2.2355e-03 6.3970e-04 1.9193e-03 - 2.9200e-03 -8.2974e+00 2.4901e-01 7.5099e-01 9.0901e-01 9.0987e-02 3.2184e-04 2.2472e-03 6.3970e-04 1.9293e-03 - 2.9300e-03 -8.2974e+00 2.4804e-01 7.5196e-01 9.0901e-01 9.0987e-02 3.2018e-04 2.2588e-03 6.3970e-04 1.9393e-03 - 2.9400e-03 -8.2974e+00 2.4708e-01 7.5292e-01 9.0901e-01 9.0987e-02 3.1851e-04 2.2705e-03 6.3970e-04 1.9493e-03 - 2.9500e-03 -8.2974e+00 2.4613e-01 7.5387e-01 9.0901e-01 9.0987e-02 3.1684e-04 2.2822e-03 6.3970e-04 1.9593e-03 - 2.9600e-03 -8.2974e+00 2.4519e-01 7.5481e-01 9.0901e-01 9.0987e-02 3.1518e-04 2.2938e-03 6.3970e-04 1.9693e-03 - 2.9700e-03 -8.2974e+00 2.4425e-01 7.5575e-01 9.0901e-01 9.0987e-02 3.1351e-04 2.3055e-03 6.3970e-04 1.9793e-03 - 2.9800e-03 -8.2974e+00 2.4332e-01 7.5668e-01 9.0901e-01 9.0987e-02 3.1184e-04 2.3172e-03 6.3970e-04 1.9893e-03 - 2.9900e-03 -8.2974e+00 2.4240e-01 7.5760e-01 9.0901e-01 9.0987e-02 3.1018e-04 2.3288e-03 6.3970e-04 1.9993e-03 - 3.0000e-03 -8.2974e+00 2.4149e-01 7.5851e-01 9.0901e-01 9.0987e-02 3.0851e-04 2.3405e-03 6.3970e-04 2.0093e-03 - 3.0100e-03 -8.2974e+00 2.4058e-01 7.5942e-01 9.0901e-01 9.0987e-02 3.0685e-04 2.3522e-03 6.3970e-04 2.0193e-03 - 3.0200e-03 -8.2974e+00 2.3968e-01 7.6032e-01 9.0901e-01 9.0987e-02 3.0518e-04 2.3638e-03 6.3970e-04 2.0293e-03 - 3.0300e-03 -8.2974e+00 2.3878e-01 7.6122e-01 9.0901e-01 9.0987e-02 3.0351e-04 2.3755e-03 6.3970e-04 2.0393e-03 - 3.0400e-03 -8.2974e+00 2.3790e-01 7.6210e-01 9.0901e-01 9.0987e-02 3.0185e-04 2.3872e-03 6.3970e-04 2.0493e-03 - 3.0500e-03 -8.2974e+00 2.3701e-01 7.6299e-01 9.0901e-01 9.0987e-02 3.0018e-04 2.3988e-03 6.3970e-04 2.0593e-03 - 3.0600e-03 -8.2974e+00 2.3614e-01 7.6386e-01 9.0901e-01 9.0987e-02 2.9852e-04 2.4105e-03 6.3970e-04 2.0693e-03 - 3.0700e-03 -8.2974e+00 2.3527e-01 7.6473e-01 9.0901e-01 9.0987e-02 2.9685e-04 2.4222e-03 6.3970e-04 2.0793e-03 - 3.0800e-03 -8.2974e+00 2.3441e-01 7.6559e-01 9.0901e-01 9.0987e-02 2.9518e-04 2.4338e-03 6.3970e-04 2.0893e-03 - 3.0900e-03 -8.2974e+00 2.3355e-01 7.6645e-01 9.0901e-01 9.0987e-02 2.9352e-04 2.4455e-03 6.3970e-04 2.0993e-03 - 3.1000e-03 -8.2974e+00 2.3270e-01 7.6730e-01 9.0901e-01 9.0987e-02 2.9185e-04 2.4571e-03 6.3970e-04 2.1093e-03 - 3.1100e-03 -8.2974e+00 2.3186e-01 7.6814e-01 9.0901e-01 9.0987e-02 2.9018e-04 2.4688e-03 6.3970e-04 2.1193e-03 - 3.1200e-03 -8.2974e+00 2.3102e-01 7.6898e-01 9.0901e-01 9.0987e-02 2.8852e-04 2.4805e-03 6.3970e-04 2.1293e-03 - 3.1300e-03 -8.2974e+00 2.3019e-01 7.6981e-01 9.0901e-01 9.0987e-02 2.8685e-04 2.4921e-03 6.3970e-04 2.1393e-03 - 3.1400e-03 -8.2974e+00 2.2937e-01 7.7063e-01 9.0901e-01 9.0987e-02 2.8519e-04 2.5038e-03 6.3970e-04 2.1493e-03 - 3.1500e-03 -8.2974e+00 2.2855e-01 7.7145e-01 9.0901e-01 9.0987e-02 2.8352e-04 2.5155e-03 6.3970e-04 2.1593e-03 - 3.1600e-03 -8.2974e+00 2.2773e-01 7.7227e-01 9.0901e-01 9.0987e-02 2.8185e-04 2.5271e-03 6.3970e-04 2.1693e-03 - 3.1700e-03 -8.2974e+00 2.2692e-01 7.7308e-01 9.0901e-01 9.0987e-02 2.8019e-04 2.5388e-03 6.3970e-04 2.1793e-03 - 3.1800e-03 -8.2974e+00 2.2612e-01 7.7388e-01 9.0901e-01 9.0987e-02 2.7852e-04 2.5505e-03 6.3970e-04 2.1893e-03 - 3.1900e-03 -8.2974e+00 2.2533e-01 7.7467e-01 9.0901e-01 9.0987e-02 2.7685e-04 2.5621e-03 6.3970e-04 2.1993e-03 - 3.2000e-03 -8.2974e+00 2.2454e-01 7.7546e-01 9.0901e-01 9.0987e-02 2.7519e-04 2.5738e-03 6.3970e-04 2.2093e-03 - 3.2100e-03 -8.2974e+00 2.2375e-01 7.7625e-01 9.0901e-01 9.0987e-02 2.7352e-04 2.5855e-03 6.3970e-04 2.2193e-03 - 3.2200e-03 -8.2974e+00 2.2297e-01 7.7703e-01 9.0901e-01 9.0987e-02 2.7186e-04 2.5971e-03 6.3970e-04 2.2293e-03 - 3.2300e-03 -8.2974e+00 2.2220e-01 7.7780e-01 9.0901e-01 9.0987e-02 2.7019e-04 2.6088e-03 6.3970e-04 2.2393e-03 - 3.2400e-03 -8.2974e+00 2.2143e-01 7.7857e-01 9.0901e-01 9.0987e-02 2.6852e-04 2.6205e-03 6.3970e-04 2.2493e-03 - 3.2500e-03 -8.2974e+00 2.2066e-01 7.7934e-01 9.0901e-01 9.0987e-02 2.6686e-04 2.6321e-03 6.3970e-04 2.2593e-03 - 3.2600e-03 -8.2974e+00 2.1990e-01 7.8010e-01 9.0901e-01 9.0987e-02 2.6519e-04 2.6438e-03 6.3970e-04 2.2693e-03 - 3.2700e-03 -8.2974e+00 2.1915e-01 7.8085e-01 9.0901e-01 9.0987e-02 2.6352e-04 2.6555e-03 6.3970e-04 2.2793e-03 - 3.2800e-03 -8.2974e+00 2.1840e-01 7.8160e-01 9.0901e-01 9.0987e-02 2.6186e-04 2.6671e-03 6.3970e-04 2.2893e-03 - 3.2900e-03 -8.2974e+00 2.1766e-01 7.8234e-01 9.0901e-01 9.0987e-02 2.6019e-04 2.6788e-03 6.3970e-04 2.2993e-03 - 3.3000e-03 -8.2974e+00 2.1692e-01 7.8308e-01 9.0901e-01 9.0987e-02 2.5853e-04 2.6905e-03 6.3970e-04 2.3093e-03 - 3.3100e-03 -8.2974e+00 2.1619e-01 7.8381e-01 9.0901e-01 9.0987e-02 2.5686e-04 2.7021e-03 6.3970e-04 2.3193e-03 - 3.3200e-03 -8.2974e+00 2.1546e-01 7.8454e-01 9.0901e-01 9.0987e-02 2.5519e-04 2.7138e-03 6.3970e-04 2.3293e-03 - 3.3300e-03 -8.2974e+00 2.1474e-01 7.8526e-01 9.0901e-01 9.0987e-02 2.5353e-04 2.7255e-03 6.3970e-04 2.3393e-03 - 3.3400e-03 -8.2974e+00 2.1402e-01 7.8598e-01 9.0901e-01 9.0987e-02 2.5186e-04 2.7371e-03 6.3970e-04 2.3493e-03 - 3.3500e-03 -8.2974e+00 2.1330e-01 7.8670e-01 9.0901e-01 9.0987e-02 2.5020e-04 2.7488e-03 6.3970e-04 2.3593e-03 - 3.3600e-03 -8.2974e+00 2.1260e-01 7.8740e-01 9.0901e-01 9.0987e-02 2.4853e-04 2.7605e-03 6.3970e-04 2.3693e-03 - 3.3700e-03 -8.2974e+00 2.1189e-01 7.8811e-01 9.0901e-01 9.0987e-02 2.4686e-04 2.7721e-03 6.3970e-04 2.3793e-03 - 3.3800e-03 -8.2974e+00 2.1119e-01 7.8881e-01 9.0901e-01 9.0987e-02 2.4520e-04 2.7838e-03 6.3970e-04 2.3893e-03 - 3.3900e-03 -8.2974e+00 2.1050e-01 7.8950e-01 9.0901e-01 9.0987e-02 2.4353e-04 2.7955e-03 6.3970e-04 2.3993e-03 - 3.4000e-03 -8.2974e+00 2.0981e-01 7.9019e-01 9.0901e-01 9.0987e-02 2.4186e-04 2.8071e-03 6.3970e-04 2.4093e-03 - 3.4100e-03 -8.2974e+00 2.0912e-01 7.9088e-01 9.0901e-01 9.0987e-02 2.4020e-04 2.8188e-03 6.3970e-04 2.4193e-03 - 3.4200e-03 -8.2974e+00 2.0844e-01 7.9156e-01 9.0901e-01 9.0987e-02 2.3853e-04 2.8305e-03 6.3970e-04 2.4293e-03 - 3.4300e-03 -8.2974e+00 2.0776e-01 7.9224e-01 9.0901e-01 9.0987e-02 2.3687e-04 2.8421e-03 6.3970e-04 2.4393e-03 - 3.4400e-03 -8.2974e+00 2.0709e-01 7.9291e-01 9.0901e-01 9.0987e-02 2.3520e-04 2.8538e-03 6.3970e-04 2.4493e-03 - 3.4500e-03 -8.2974e+00 2.0642e-01 7.9358e-01 9.0901e-01 9.0987e-02 2.3353e-04 2.8655e-03 6.3970e-04 2.4593e-03 - 3.4600e-03 -8.2974e+00 2.0576e-01 7.9424e-01 9.0901e-01 9.0987e-02 2.3187e-04 2.8771e-03 6.3970e-04 2.4693e-03 - 3.4700e-03 -8.2974e+00 2.0510e-01 7.9490e-01 9.0901e-01 9.0987e-02 2.3020e-04 2.8888e-03 6.3970e-04 2.4793e-03 - 3.4800e-03 -8.2974e+00 2.0444e-01 7.9556e-01 9.0901e-01 9.0987e-02 2.2853e-04 2.9005e-03 6.3970e-04 2.4893e-03 - 3.4900e-03 -8.2974e+00 2.0379e-01 7.9621e-01 9.0901e-01 9.0987e-02 2.2687e-04 2.9121e-03 6.3970e-04 2.4993e-03 - 3.5000e-03 -8.2974e+00 2.0314e-01 7.9686e-01 9.0901e-01 9.0987e-02 2.2520e-04 2.9238e-03 6.3970e-04 2.5093e-03 - 3.5100e-03 -8.2974e+00 2.0250e-01 7.9750e-01 9.0901e-01 9.0987e-02 2.2354e-04 2.9355e-03 6.3970e-04 2.5193e-03 - 3.5200e-03 -8.2974e+00 2.0186e-01 7.9814e-01 9.0901e-01 9.0987e-02 2.2187e-04 2.9471e-03 6.3970e-04 2.5293e-03 - 3.5300e-03 -8.2974e+00 2.0123e-01 7.9877e-01 9.0901e-01 9.0987e-02 2.2020e-04 2.9588e-03 6.3970e-04 2.5393e-03 - 3.5400e-03 -8.2974e+00 2.0060e-01 7.9940e-01 9.0901e-01 9.0987e-02 2.1854e-04 2.9705e-03 6.3970e-04 2.5493e-03 - 3.5500e-03 -8.2974e+00 1.9997e-01 8.0003e-01 9.0901e-01 9.0987e-02 2.1687e-04 2.9821e-03 6.3970e-04 2.5593e-03 - 3.5600e-03 -8.2974e+00 1.9935e-01 8.0065e-01 9.0901e-01 9.0987e-02 2.1520e-04 2.9938e-03 6.3970e-04 2.5693e-03 - 3.5700e-03 -8.2974e+00 1.9873e-01 8.0127e-01 9.0901e-01 9.0987e-02 2.1354e-04 3.0055e-03 6.3970e-04 2.5793e-03 - 3.5800e-03 -8.2974e+00 1.9811e-01 8.0189e-01 9.0901e-01 9.0987e-02 2.1187e-04 3.0171e-03 6.3970e-04 2.5893e-03 - 3.5900e-03 -8.2974e+00 1.9750e-01 8.0250e-01 9.0901e-01 9.0987e-02 2.1021e-04 3.0288e-03 6.3970e-04 2.5993e-03 - 3.6000e-03 -8.2974e+00 1.9689e-01 8.0311e-01 9.0901e-01 9.0987e-02 2.0854e-04 3.0405e-03 6.3970e-04 2.6093e-03 - 3.6100e-03 -8.2974e+00 1.9629e-01 8.0371e-01 9.0901e-01 9.0987e-02 2.0687e-04 3.0521e-03 6.3970e-04 2.6193e-03 - 3.6200e-03 -8.2974e+00 1.9569e-01 8.0431e-01 9.0901e-01 9.0987e-02 2.0521e-04 3.0638e-03 6.3970e-04 2.6293e-03 - 3.6300e-03 -8.2974e+00 1.9509e-01 8.0491e-01 9.0901e-01 9.0987e-02 2.0354e-04 3.0755e-03 6.3970e-04 2.6393e-03 - 3.6400e-03 -8.2974e+00 1.9450e-01 8.0550e-01 9.0901e-01 9.0987e-02 2.0188e-04 3.0871e-03 6.3970e-04 2.6493e-03 - 3.6500e-03 -8.2974e+00 1.9391e-01 8.0609e-01 9.0901e-01 9.0987e-02 2.0021e-04 3.0988e-03 6.3970e-04 2.6593e-03 - 3.6600e-03 -8.2974e+00 1.9332e-01 8.0668e-01 9.0901e-01 9.0987e-02 1.9854e-04 3.1105e-03 6.3970e-04 2.6693e-03 - 3.6700e-03 -8.2974e+00 1.9274e-01 8.0726e-01 9.0901e-01 9.0987e-02 1.9688e-04 3.1221e-03 6.3970e-04 2.6793e-03 - 3.6800e-03 -8.2974e+00 1.9216e-01 8.0784e-01 9.0901e-01 9.0987e-02 1.9521e-04 3.1338e-03 6.3970e-04 2.6893e-03 - 3.6900e-03 -8.2974e+00 1.9158e-01 8.0842e-01 9.0901e-01 9.0987e-02 1.9354e-04 3.1455e-03 6.3970e-04 2.6993e-03 - 3.7000e-03 -8.2974e+00 1.9101e-01 8.0899e-01 9.0901e-01 9.0987e-02 1.9188e-04 3.1571e-03 6.3970e-04 2.7093e-03 - 3.7100e-03 -8.2974e+00 1.9044e-01 8.0956e-01 9.0901e-01 9.0987e-02 1.9021e-04 3.1688e-03 6.3970e-04 2.7193e-03 - 3.7200e-03 -8.2974e+00 1.8988e-01 8.1012e-01 9.0901e-01 9.0987e-02 1.8855e-04 3.1805e-03 6.3970e-04 2.7293e-03 - 3.7300e-03 -8.2974e+00 1.8932e-01 8.1068e-01 9.0901e-01 9.0987e-02 1.8688e-04 3.1921e-03 6.3970e-04 2.7393e-03 - 3.7400e-03 -8.2974e+00 1.8876e-01 8.1124e-01 9.0901e-01 9.0987e-02 1.8521e-04 3.2038e-03 6.3970e-04 2.7493e-03 - 3.7500e-03 -8.2974e+00 1.8820e-01 8.1180e-01 9.0901e-01 9.0987e-02 1.8355e-04 3.2155e-03 6.3970e-04 2.7593e-03 - 3.7600e-03 -8.2974e+00 1.8765e-01 8.1235e-01 9.0901e-01 9.0987e-02 1.8188e-04 3.2271e-03 6.3970e-04 2.7693e-03 - 3.7700e-03 -8.2974e+00 1.8710e-01 8.1290e-01 9.0901e-01 9.0987e-02 1.8021e-04 3.2388e-03 6.3970e-04 2.7793e-03 - 3.7800e-03 -8.2974e+00 1.8656e-01 8.1344e-01 9.0901e-01 9.0987e-02 1.7855e-04 3.2505e-03 6.3970e-04 2.7893e-03 - 3.7900e-03 -8.2974e+00 1.8601e-01 8.1399e-01 9.0901e-01 9.0987e-02 1.7688e-04 3.2621e-03 6.3970e-04 2.7993e-03 - 3.8000e-03 -8.2974e+00 1.8547e-01 8.1453e-01 9.0901e-01 9.0987e-02 1.7522e-04 3.2738e-03 6.3970e-04 2.8093e-03 - 3.8100e-03 -8.2974e+00 1.8494e-01 8.1506e-01 9.0901e-01 9.0987e-02 1.7355e-04 3.2855e-03 6.3970e-04 2.8193e-03 - 3.8200e-03 -8.2974e+00 1.8440e-01 8.1560e-01 9.0901e-01 9.0987e-02 1.7188e-04 3.2971e-03 6.3970e-04 2.8293e-03 - 3.8300e-03 -8.2974e+00 1.8387e-01 8.1613e-01 9.0901e-01 9.0987e-02 1.7022e-04 3.3088e-03 6.3970e-04 2.8393e-03 - 3.8400e-03 -8.2974e+00 1.8335e-01 8.1665e-01 9.0901e-01 9.0987e-02 1.6855e-04 3.3204e-03 6.3970e-04 2.8493e-03 - 3.8500e-03 -8.2974e+00 1.8282e-01 8.1718e-01 9.0901e-01 9.0987e-02 1.6689e-04 3.3321e-03 6.3970e-04 2.8593e-03 - 3.8600e-03 -8.2974e+00 1.8230e-01 8.1770e-01 9.0901e-01 9.0987e-02 1.6522e-04 3.3438e-03 6.3970e-04 2.8693e-03 - 3.8700e-03 -8.2974e+00 1.8178e-01 8.1822e-01 9.0901e-01 9.0987e-02 1.6355e-04 3.3554e-03 6.3970e-04 2.8793e-03 - 3.8800e-03 -8.2974e+00 1.8127e-01 8.1873e-01 9.0901e-01 9.0987e-02 1.6189e-04 3.3671e-03 6.3970e-04 2.8893e-03 - 3.8900e-03 -8.2974e+00 1.8076e-01 8.1924e-01 9.0901e-01 9.0987e-02 1.6022e-04 3.3788e-03 6.3970e-04 2.8993e-03 - 3.9000e-03 -8.2974e+00 1.8025e-01 8.1975e-01 9.0901e-01 9.0987e-02 1.5855e-04 3.3904e-03 6.3970e-04 2.9093e-03 - 3.9100e-03 -8.2974e+00 1.7974e-01 8.2026e-01 9.0901e-01 9.0987e-02 1.5689e-04 3.4021e-03 6.3970e-04 2.9193e-03 - 3.9200e-03 -8.2974e+00 1.7924e-01 8.2076e-01 9.0901e-01 9.0987e-02 1.5522e-04 3.4138e-03 6.3970e-04 2.9293e-03 - 3.9300e-03 -8.2974e+00 1.7874e-01 8.2126e-01 9.0901e-01 9.0987e-02 1.5356e-04 3.4254e-03 6.3970e-04 2.9393e-03 - 3.9400e-03 -8.2974e+00 1.7824e-01 8.2176e-01 9.0901e-01 9.0987e-02 1.5189e-04 3.4371e-03 6.3970e-04 2.9493e-03 - 3.9500e-03 -8.2974e+00 1.7774e-01 8.2226e-01 9.0901e-01 9.0987e-02 1.5022e-04 3.4488e-03 6.3970e-04 2.9593e-03 - 3.9600e-03 -8.2974e+00 1.7725e-01 8.2275e-01 9.0901e-01 9.0987e-02 1.4856e-04 3.4604e-03 6.3970e-04 2.9693e-03 - 3.9700e-03 -8.2974e+00 1.7676e-01 8.2324e-01 9.0901e-01 9.0987e-02 1.4689e-04 3.4721e-03 6.3970e-04 2.9793e-03 - 3.9800e-03 -8.2974e+00 1.7627e-01 8.2373e-01 9.0901e-01 9.0987e-02 1.4522e-04 3.4838e-03 6.3970e-04 2.9893e-03 - 3.9900e-03 -8.2974e+00 1.7579e-01 8.2421e-01 9.0901e-01 9.0987e-02 1.4356e-04 3.4954e-03 6.3970e-04 2.9993e-03 - 4.0000e-03 -8.2974e+00 1.7531e-01 8.2469e-01 9.0901e-01 9.0987e-02 1.4189e-04 3.5071e-03 6.3970e-04 3.0093e-03 - 4.0100e-03 -8.2974e+00 1.7483e-01 8.2517e-01 9.0901e-01 9.0987e-02 1.4023e-04 3.5188e-03 6.3970e-04 3.0193e-03 - 4.0200e-03 -8.2974e+00 1.7435e-01 8.2565e-01 9.0901e-01 9.0987e-02 1.3856e-04 3.5304e-03 6.3970e-04 3.0293e-03 - 4.0300e-03 -8.2974e+00 1.7388e-01 8.2612e-01 9.0901e-01 9.0987e-02 1.3689e-04 3.5421e-03 6.3970e-04 3.0393e-03 - 4.0400e-03 -8.2974e+00 1.7341e-01 8.2659e-01 9.0901e-01 9.0987e-02 1.3523e-04 3.5538e-03 6.3970e-04 3.0493e-03 - 4.0500e-03 -8.2974e+00 1.7294e-01 8.2706e-01 9.0901e-01 9.0987e-02 1.3356e-04 3.5654e-03 6.3970e-04 3.0593e-03 - 4.0600e-03 -8.2974e+00 1.7247e-01 8.2753e-01 9.0901e-01 9.0987e-02 1.3189e-04 3.5771e-03 6.3970e-04 3.0693e-03 - 4.0700e-03 -8.2974e+00 1.7201e-01 8.2799e-01 9.0901e-01 9.0987e-02 1.3023e-04 3.5888e-03 6.3970e-04 3.0793e-03 - 4.0800e-03 -8.2974e+00 1.7155e-01 8.2845e-01 9.0901e-01 9.0987e-02 1.2856e-04 3.6004e-03 6.3970e-04 3.0893e-03 - 4.0900e-03 -8.2974e+00 1.7109e-01 8.2891e-01 9.0901e-01 9.0987e-02 1.2690e-04 3.6121e-03 6.3970e-04 3.0993e-03 - 4.1000e-03 -8.2974e+00 1.7063e-01 8.2937e-01 9.0901e-01 9.0987e-02 1.2523e-04 3.6238e-03 6.3970e-04 3.1093e-03 - 4.1100e-03 -8.2974e+00 1.7018e-01 8.2982e-01 9.0901e-01 9.0987e-02 1.2356e-04 3.6354e-03 6.3970e-04 3.1193e-03 - 4.1200e-03 -8.2974e+00 1.6973e-01 8.3027e-01 9.0901e-01 9.0987e-02 1.2190e-04 3.6471e-03 6.3970e-04 3.1293e-03 - 4.1300e-03 -8.2974e+00 1.6928e-01 8.3072e-01 9.0901e-01 9.0987e-02 1.2023e-04 3.6588e-03 6.3970e-04 3.1393e-03 - 4.1400e-03 -8.2974e+00 1.6883e-01 8.3117e-01 9.0901e-01 9.0987e-02 1.1857e-04 3.6704e-03 6.3970e-04 3.1493e-03 - 4.1500e-03 -8.2974e+00 1.6839e-01 8.3161e-01 9.0901e-01 9.0987e-02 1.1690e-04 3.6821e-03 6.3970e-04 3.1593e-03 - 4.1600e-03 -8.2974e+00 1.6794e-01 8.3206e-01 9.0901e-01 9.0987e-02 1.1523e-04 3.6938e-03 6.3970e-04 3.1693e-03 - 4.1700e-03 -8.2974e+00 1.6750e-01 8.3250e-01 9.0901e-01 9.0987e-02 1.1357e-04 3.7054e-03 6.3970e-04 3.1793e-03 - 4.1800e-03 -8.2974e+00 1.6707e-01 8.3293e-01 9.0901e-01 9.0987e-02 1.1190e-04 3.7171e-03 6.3970e-04 3.1893e-03 - 4.1900e-03 -8.2974e+00 1.6663e-01 8.3337e-01 9.0901e-01 9.0987e-02 1.1023e-04 3.7288e-03 6.3970e-04 3.1993e-03 - 4.2000e-03 -8.2974e+00 1.6620e-01 8.3380e-01 9.0901e-01 9.0987e-02 1.0857e-04 3.7404e-03 6.3970e-04 3.2093e-03 - 4.2100e-03 -8.2974e+00 1.6577e-01 8.3423e-01 9.0901e-01 9.0987e-02 1.0690e-04 3.7521e-03 6.3970e-04 3.2193e-03 - 4.2200e-03 -8.2974e+00 1.6534e-01 8.3466e-01 9.0901e-01 9.0987e-02 1.0524e-04 3.7638e-03 6.3970e-04 3.2293e-03 - 4.2300e-03 -8.2974e+00 1.6491e-01 8.3509e-01 9.0901e-01 9.0987e-02 1.0357e-04 3.7754e-03 6.3970e-04 3.2393e-03 - 4.2400e-03 -8.2974e+00 1.6449e-01 8.3551e-01 9.0901e-01 9.0987e-02 1.0190e-04 3.7871e-03 6.3970e-04 3.2493e-03 - 4.2500e-03 -8.2974e+00 1.6407e-01 8.3593e-01 9.0901e-01 9.0987e-02 1.0024e-04 3.7988e-03 6.3970e-04 3.2593e-03 - 4.2600e-03 -8.2974e+00 1.6365e-01 8.3635e-01 9.0901e-01 9.0987e-02 9.8571e-05 3.8104e-03 6.3970e-04 3.2693e-03 - 4.2700e-03 -8.2974e+00 1.6323e-01 8.3677e-01 9.0901e-01 9.0987e-02 9.6905e-05 3.8221e-03 6.3970e-04 3.2793e-03 - 4.2800e-03 -8.2974e+00 1.6282e-01 8.3718e-01 9.0901e-01 9.0987e-02 9.5238e-05 3.8338e-03 6.3970e-04 3.2893e-03 - 4.2900e-03 -8.2974e+00 1.6240e-01 8.3760e-01 9.0901e-01 9.0987e-02 9.3572e-05 3.8454e-03 6.3970e-04 3.2993e-03 - 4.3000e-03 -8.2974e+00 1.6199e-01 8.3801e-01 9.0901e-01 9.0987e-02 9.1906e-05 3.8571e-03 6.3970e-04 3.3093e-03 - 4.3100e-03 -8.2974e+00 1.6158e-01 8.3842e-01 9.0901e-01 9.0987e-02 9.0240e-05 3.8688e-03 6.3970e-04 3.3193e-03 - 4.3200e-03 -8.2974e+00 1.6117e-01 8.3883e-01 9.0901e-01 9.0987e-02 8.8574e-05 3.8804e-03 6.3970e-04 3.3293e-03 - 4.3300e-03 -8.2974e+00 1.6077e-01 8.3923e-01 9.0901e-01 9.0987e-02 8.6907e-05 3.8921e-03 6.3970e-04 3.3393e-03 - 4.3400e-03 -8.2974e+00 1.6037e-01 8.3963e-01 9.0901e-01 9.0987e-02 8.5241e-05 3.9038e-03 6.3970e-04 3.3493e-03 - 4.3500e-03 -8.2974e+00 1.5997e-01 8.4003e-01 9.0901e-01 9.0987e-02 8.3575e-05 3.9154e-03 6.3970e-04 3.3593e-03 - 4.3600e-03 -8.2974e+00 1.5957e-01 8.4043e-01 9.0901e-01 9.0987e-02 8.1909e-05 3.9271e-03 6.3970e-04 3.3693e-03 - 4.3700e-03 -8.2974e+00 1.5917e-01 8.4083e-01 9.0901e-01 9.0987e-02 8.0243e-05 3.9388e-03 6.3970e-04 3.3793e-03 - 4.3800e-03 -8.2974e+00 1.5877e-01 8.4123e-01 9.0901e-01 9.0987e-02 7.8576e-05 3.9504e-03 6.3970e-04 3.3893e-03 - 4.3900e-03 -8.2974e+00 1.5838e-01 8.4162e-01 9.0901e-01 9.0987e-02 7.6910e-05 3.9621e-03 6.3970e-04 3.3993e-03 - 4.4000e-03 -8.2974e+00 1.5799e-01 8.4201e-01 9.0901e-01 9.0987e-02 7.5244e-05 3.9738e-03 6.3970e-04 3.4093e-03 - 4.4100e-03 -8.2974e+00 1.5760e-01 8.4240e-01 9.0901e-01 9.0987e-02 7.3578e-05 3.9854e-03 6.3970e-04 3.4193e-03 - 4.4200e-03 -8.2974e+00 1.5721e-01 8.4279e-01 9.0901e-01 9.0987e-02 7.1912e-05 3.9971e-03 6.3970e-04 3.4293e-03 - 4.4300e-03 -8.2974e+00 1.5683e-01 8.4317e-01 9.0901e-01 9.0987e-02 7.0245e-05 4.0088e-03 6.3970e-04 3.4393e-03 - 4.4400e-03 -8.2974e+00 1.5644e-01 8.4356e-01 9.0901e-01 9.0987e-02 6.8579e-05 4.0204e-03 6.3970e-04 3.4493e-03 - 4.4500e-03 -8.2974e+00 1.5606e-01 8.4394e-01 9.0901e-01 9.0987e-02 6.6913e-05 4.0321e-03 6.3970e-04 3.4593e-03 - 4.4600e-03 -8.2974e+00 1.5568e-01 8.4432e-01 9.0901e-01 9.0987e-02 6.5247e-05 4.0438e-03 6.3970e-04 3.4693e-03 - 4.4700e-03 -8.2974e+00 1.5530e-01 8.4470e-01 9.0901e-01 9.0987e-02 6.3581e-05 4.0554e-03 6.3970e-04 3.4793e-03 - 4.4800e-03 -8.2974e+00 1.5493e-01 8.4507e-01 9.0901e-01 9.0987e-02 6.1914e-05 4.0671e-03 6.3970e-04 3.4893e-03 - 4.4900e-03 -8.2974e+00 1.5455e-01 8.4545e-01 9.0901e-01 9.0987e-02 6.0248e-05 4.0788e-03 6.3970e-04 3.4993e-03 - 4.5000e-03 -8.2974e+00 1.5418e-01 8.4582e-01 9.0901e-01 9.0987e-02 5.8582e-05 4.0904e-03 6.3970e-04 3.5093e-03 - 4.5100e-03 -8.2974e+00 1.5381e-01 8.4619e-01 9.0901e-01 9.0987e-02 5.6916e-05 4.1021e-03 6.3970e-04 3.5193e-03 - 4.5200e-03 -8.2974e+00 1.5344e-01 8.4656e-01 9.0901e-01 9.0987e-02 5.5250e-05 4.1138e-03 6.3970e-04 3.5293e-03 - 4.5300e-03 -8.2974e+00 1.5307e-01 8.4693e-01 9.0901e-01 9.0987e-02 5.3583e-05 4.1254e-03 6.3970e-04 3.5393e-03 - 4.5400e-03 -8.2974e+00 1.5271e-01 8.4729e-01 9.0901e-01 9.0987e-02 5.1917e-05 4.1371e-03 6.3970e-04 3.5493e-03 - 4.5500e-03 -8.2974e+00 1.5235e-01 8.4765e-01 9.0901e-01 9.0987e-02 5.0251e-05 4.1487e-03 6.3970e-04 3.5593e-03 - 4.5600e-03 -8.2974e+00 1.5198e-01 8.4802e-01 9.0901e-01 9.0987e-02 4.8585e-05 4.1604e-03 6.3970e-04 3.5693e-03 - 4.5700e-03 -8.2974e+00 1.5162e-01 8.4838e-01 9.0901e-01 9.0987e-02 4.6919e-05 4.1721e-03 6.3970e-04 3.5793e-03 - 4.5800e-03 -8.2974e+00 1.5127e-01 8.4873e-01 9.0901e-01 9.0987e-02 4.5252e-05 4.1837e-03 6.3970e-04 3.5893e-03 - 4.5900e-03 -8.2974e+00 1.5091e-01 8.4909e-01 9.0901e-01 9.0987e-02 4.3586e-05 4.1954e-03 6.3970e-04 3.5993e-03 - 4.6000e-03 -8.2974e+00 1.5055e-01 8.4945e-01 9.0901e-01 9.0987e-02 4.1920e-05 4.2071e-03 6.3970e-04 3.6093e-03 - 4.6100e-03 -8.2974e+00 1.5020e-01 8.4980e-01 9.0901e-01 9.0987e-02 4.0254e-05 4.2187e-03 6.3970e-04 3.6193e-03 - 4.6200e-03 -8.2974e+00 1.4985e-01 8.5015e-01 9.0901e-01 9.0987e-02 3.8588e-05 4.2304e-03 6.3970e-04 3.6293e-03 - 4.6300e-03 -8.2974e+00 1.4950e-01 8.5050e-01 9.0901e-01 9.0987e-02 3.6921e-05 4.2421e-03 6.3970e-04 3.6393e-03 - 4.6400e-03 -8.2974e+00 1.4915e-01 8.5085e-01 9.0901e-01 9.0987e-02 3.5255e-05 4.2537e-03 6.3970e-04 3.6493e-03 - 4.6500e-03 -8.2974e+00 1.4880e-01 8.5120e-01 9.0901e-01 9.0987e-02 3.3589e-05 4.2654e-03 6.3970e-04 3.6593e-03 - 4.6600e-03 -8.2974e+00 1.4846e-01 8.5154e-01 9.0901e-01 9.0987e-02 3.1923e-05 4.2771e-03 6.3970e-04 3.6693e-03 - 4.6700e-03 -8.2974e+00 1.4811e-01 8.5189e-01 9.0901e-01 9.0987e-02 3.0257e-05 4.2887e-03 6.3970e-04 3.6793e-03 - 4.6800e-03 -8.2974e+00 1.4777e-01 8.5223e-01 9.0901e-01 9.0987e-02 2.8590e-05 4.3004e-03 6.3970e-04 3.6893e-03 - 4.6900e-03 -8.2974e+00 1.4743e-01 8.5257e-01 9.0901e-01 9.0987e-02 2.6924e-05 4.3121e-03 6.3970e-04 3.6993e-03 - 4.7000e-03 -8.2974e+00 1.4709e-01 8.5291e-01 9.0901e-01 9.0987e-02 2.5258e-05 4.3237e-03 6.3970e-04 3.7093e-03 - 4.7100e-03 -8.2974e+00 1.4675e-01 8.5325e-01 9.0901e-01 9.0987e-02 2.3592e-05 4.3354e-03 6.3970e-04 3.7193e-03 - 4.7200e-03 -8.2974e+00 1.4642e-01 8.5358e-01 9.0901e-01 9.0987e-02 2.1926e-05 4.3471e-03 6.3970e-04 3.7293e-03 - 4.7300e-03 -8.2974e+00 1.4608e-01 8.5392e-01 9.0901e-01 9.0987e-02 2.0259e-05 4.3587e-03 6.3970e-04 3.7393e-03 - 4.7400e-03 -8.2974e+00 1.4575e-01 8.5425e-01 9.0901e-01 9.0987e-02 1.8593e-05 4.3704e-03 6.3970e-04 3.7493e-03 - 4.7500e-03 -8.2974e+00 1.4542e-01 8.5458e-01 9.0901e-01 9.0987e-02 1.6927e-05 4.3821e-03 6.3970e-04 3.7593e-03 - 4.7600e-03 -8.2974e+00 1.4509e-01 8.5491e-01 9.0901e-01 9.0987e-02 1.5261e-05 4.3937e-03 6.3970e-04 3.7693e-03 - 4.7700e-03 -8.2974e+00 1.4476e-01 8.5524e-01 9.0901e-01 9.0987e-02 1.3595e-05 4.4054e-03 6.3970e-04 3.7793e-03 - 4.7800e-03 -8.2974e+00 1.4443e-01 8.5557e-01 9.0901e-01 9.0987e-02 1.1928e-05 4.4171e-03 6.3970e-04 3.7893e-03 - 4.7900e-03 -8.2974e+00 1.4411e-01 8.5589e-01 9.0901e-01 9.0987e-02 1.0262e-05 4.4287e-03 6.3970e-04 3.7993e-03 - 4.8000e-03 -8.2974e+00 1.4379e-01 8.5621e-01 9.0901e-01 9.0987e-02 8.5959e-06 4.4404e-03 6.3970e-04 3.8093e-03 - 4.8100e-03 -8.2974e+00 1.4346e-01 8.5654e-01 9.0901e-01 9.0987e-02 6.9297e-06 4.4521e-03 6.3970e-04 3.8193e-03 - 4.8200e-03 -8.2974e+00 1.4314e-01 8.5686e-01 9.0901e-01 9.0987e-02 5.2635e-06 4.4637e-03 6.3970e-04 3.8293e-03 - 4.8300e-03 -8.2974e+00 1.4282e-01 8.5718e-01 9.0901e-01 9.0987e-02 3.5973e-06 4.4754e-03 6.3970e-04 3.8393e-03 - 4.8400e-03 -8.2974e+00 1.4250e-01 8.5750e-01 9.0901e-01 9.0987e-02 1.9311e-06 4.4871e-03 6.3970e-04 3.8493e-03 - 4.8500e-03 -8.2974e+00 1.4219e-01 8.5781e-01 9.0901e-01 9.0987e-02 2.6493e-07 4.4987e-03 6.3970e-04 3.8593e-03 - 4.8600e-03 -8.2975e+00 1.4210e-01 8.5790e-01 9.0899e-01 9.1014e-02 1.0000e-10 1.0000e-10 6.4087e-04 3.8691e-03 - 4.8700e-03 -8.2976e+00 1.4206e-01 8.5794e-01 9.0895e-01 9.1046e-02 1.0000e-10 1.0000e-10 6.4227e-04 3.8789e-03 - 4.8800e-03 -8.2977e+00 1.4202e-01 8.5798e-01 9.0892e-01 9.1078e-02 1.0000e-10 1.0000e-10 6.4366e-04 3.8886e-03 - 4.8900e-03 -8.2979e+00 1.4197e-01 8.5803e-01 9.0889e-01 9.1110e-02 1.0000e-10 1.0000e-10 6.4505e-04 3.8984e-03 - 4.9000e-03 -8.2980e+00 1.4193e-01 8.5807e-01 9.0886e-01 9.1142e-02 1.0000e-10 1.0000e-10 6.4644e-04 3.9081e-03 - 4.9100e-03 -8.2981e+00 1.4189e-01 8.5811e-01 9.0883e-01 9.1174e-02 1.0000e-10 1.0000e-10 6.4783e-04 3.9179e-03 - 4.9200e-03 -8.2982e+00 1.4185e-01 8.5815e-01 9.0879e-01 9.1206e-02 1.0000e-10 1.0000e-10 6.4922e-04 3.9276e-03 - 4.9300e-03 -8.2984e+00 1.4181e-01 8.5819e-01 9.0876e-01 9.1238e-02 1.0000e-10 1.0000e-10 6.5060e-04 3.9374e-03 - 4.9400e-03 -8.2985e+00 1.4176e-01 8.5824e-01 9.0873e-01 9.1270e-02 1.0000e-10 1.0000e-10 6.5199e-04 3.9471e-03 - 4.9500e-03 -8.2986e+00 1.4172e-01 8.5828e-01 9.0870e-01 9.1302e-02 1.0000e-10 1.0000e-10 6.5338e-04 3.9569e-03 - 4.9600e-03 -8.2988e+00 1.4168e-01 8.5832e-01 9.0867e-01 9.1334e-02 1.0000e-10 1.0000e-10 6.5476e-04 3.9667e-03 - 4.9700e-03 -8.2989e+00 1.4164e-01 8.5836e-01 9.0863e-01 9.1366e-02 1.0000e-10 1.0000e-10 6.5615e-04 3.9764e-03 - 4.9800e-03 -8.2990e+00 1.4160e-01 8.5840e-01 9.0860e-01 9.1398e-02 1.0000e-10 1.0000e-10 6.5753e-04 3.9862e-03 - 4.9900e-03 -8.2991e+00 1.4155e-01 8.5845e-01 9.0857e-01 9.1429e-02 1.0000e-10 1.0000e-10 6.5891e-04 3.9959e-03 - 5.0000e-03 -8.2993e+00 1.4151e-01 8.5849e-01 9.0854e-01 9.1461e-02 1.0000e-10 1.0000e-10 6.6029e-04 4.0057e-03 - 1.0000e-03 -8.2974e+00 9.8567e-01 1.4329e-02 9.0901e-01 9.0987e-02 6.4175e-04 7.2473e-06 6.3970e-04 9.2997e-06 - 2.0000e-03 -8.2974e+00 3.8793e-01 6.1207e-01 9.0901e-01 9.0987e-02 4.7513e-04 1.1739e-03 6.3970e-04 1.0093e-03 - 3.0000e-03 -8.2974e+00 2.4149e-01 7.5851e-01 9.0901e-01 9.0987e-02 3.0851e-04 2.3405e-03 6.3970e-04 2.0093e-03 - 4.0000e-03 -8.2974e+00 1.7531e-01 8.2469e-01 9.0901e-01 9.0987e-02 1.4189e-04 3.5071e-03 6.3970e-04 3.0093e-03 - 5.0000e-03 -8.2993e+00 1.4151e-01 8.5849e-01 9.0854e-01 9.1461e-02 1.0000e-10 1.0000e-10 6.6029e-04 4.0057e-03 - 6.0000e-03 -8.3118e+00 1.3751e-01 8.6249e-01 9.0539e-01 9.4606e-02 1.0000e-10 1.0000e-10 7.9428e-04 4.9819e-03 - 7.0000e-03 -8.3236e+00 1.3383e-01 8.6617e-01 9.0233e-01 9.7673e-02 1.0000e-10 1.0000e-10 9.2071e-04 5.9590e-03 - 8.0000e-03 -8.3349e+00 1.3043e-01 8.6957e-01 8.9933e-01 1.0067e-01 1.0000e-10 1.0000e-10 1.0405e-03 6.9369e-03 - 9.0000e-03 -8.3456e+00 1.2726e-01 8.7274e-01 8.9640e-01 1.0360e-01 1.0000e-10 1.0000e-10 1.1543e-03 7.9155e-03 - 1.0000e-02 -8.3559e+00 1.2431e-01 8.7569e-01 8.9352e-01 1.0648e-01 1.0000e-10 1.0000e-10 1.2627e-03 8.8947e-03 - 1.1000e-02 -8.3658e+00 1.2155e-01 8.7845e-01 8.9070e-01 1.0930e-01 1.0000e-10 1.0000e-10 1.3663e-03 9.8746e-03 - 1.2000e-02 -8.3752e+00 1.1895e-01 8.8105e-01 8.8792e-01 1.1208e-01 1.0000e-10 1.0000e-10 1.4655e-03 1.0855e-02 - 1.3000e-02 -8.3843e+00 1.1650e-01 8.8350e-01 8.8519e-01 1.1481e-01 1.0000e-10 1.0000e-10 1.5607e-03 1.1836e-02 - 1.4000e-02 -8.3931e+00 1.1419e-01 8.8581e-01 8.8251e-01 1.1749e-01 1.0000e-10 1.0000e-10 1.6522e-03 1.2817e-02 - 1.5000e-02 -8.4016e+00 1.1199e-01 8.8801e-01 8.7986e-01 1.2014e-01 1.0000e-10 1.0000e-10 1.7403e-03 1.3799e-02 - 1.6000e-02 -8.4098e+00 1.0991e-01 8.9009e-01 8.7725e-01 1.2275e-01 1.0000e-10 1.0000e-10 1.8252e-03 1.4781e-02 - 1.7000e-02 -8.4178e+00 1.0793e-01 8.9207e-01 8.7468e-01 1.2532e-01 1.0000e-10 1.0000e-10 1.9072e-03 1.5764e-02 - 1.8000e-02 -8.4254e+00 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7.1000e-02 -8.6634e+00 5.9407e-02 9.4059e-01 7.6621e-01 2.3379e-01 1.0000e-10 1.0000e-10 4.3654e-03 6.9117e-02 - 7.2000e-02 -8.6662e+00 5.8965e-02 9.4103e-01 7.6457e-01 2.3543e-01 1.0000e-10 1.0000e-10 4.3930e-03 7.0108e-02 - 7.3000e-02 -8.6690e+00 5.8531e-02 9.4147e-01 7.6294e-01 2.3706e-01 1.0000e-10 1.0000e-10 4.4202e-03 7.1099e-02 - 7.4000e-02 -8.6718e+00 5.8104e-02 9.4190e-01 7.6132e-01 2.3868e-01 1.0000e-10 1.0000e-10 4.4471e-03 7.2091e-02 - 7.5000e-02 -8.6745e+00 5.7684e-02 9.4232e-01 7.5970e-01 2.4030e-01 1.0000e-10 1.0000e-10 4.4737e-03 7.3082e-02 - 7.6000e-02 -8.6772e+00 5.7271e-02 9.4273e-01 7.5810e-01 2.4190e-01 1.0000e-10 1.0000e-10 4.5000e-03 7.4074e-02 - 7.7000e-02 -8.6798e+00 5.6864e-02 9.4314e-01 7.5651e-01 2.4349e-01 1.0000e-10 1.0000e-10 4.5259e-03 7.5065e-02 - 7.8000e-02 -8.6824e+00 5.6465e-02 9.4354e-01 7.5492e-01 2.4508e-01 1.0000e-10 1.0000e-10 4.5515e-03 7.6057e-02 - 7.9000e-02 -8.6850e+00 5.6071e-02 9.4393e-01 7.5335e-01 2.4665e-01 1.0000e-10 1.0000e-10 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1.0000e-10 1.0000e-10 4.7921e-03 8.5977e-02 - 8.9000e-02 -8.7094e+00 5.2457e-02 9.4754e-01 7.3807e-01 2.6193e-01 1.0000e-10 1.0000e-10 4.8147e-03 8.6969e-02 - 9.0000e-02 -8.7117e+00 5.2125e-02 9.4788e-01 7.3658e-01 2.6342e-01 1.0000e-10 1.0000e-10 4.8371e-03 8.7961e-02 - 9.1000e-02 -8.7140e+00 5.1797e-02 9.4820e-01 7.3511e-01 2.6489e-01 1.0000e-10 1.0000e-10 4.8592e-03 8.8954e-02 - 9.2000e-02 -8.7162e+00 5.1474e-02 9.4853e-01 7.3364e-01 2.6636e-01 1.0000e-10 1.0000e-10 4.8811e-03 8.9946e-02 - 9.3000e-02 -8.7185e+00 5.1155e-02 9.4884e-01 7.3218e-01 2.6782e-01 1.0000e-10 1.0000e-10 4.9028e-03 9.0939e-02 - 9.4000e-02 -8.7207e+00 5.0841e-02 9.4916e-01 7.3073e-01 2.6927e-01 1.0000e-10 1.0000e-10 4.9243e-03 9.1932e-02 - 9.5000e-02 -8.7228e+00 5.0531e-02 9.4947e-01 7.2928e-01 2.7072e-01 1.0000e-10 1.0000e-10 4.9455e-03 9.2924e-02 - 9.6000e-02 -8.7250e+00 5.0226e-02 9.4977e-01 7.2784e-01 2.7216e-01 1.0000e-10 1.0000e-10 4.9665e-03 9.3917e-02 - 9.7000e-02 -8.7271e+00 4.9924e-02 9.5008e-01 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4.6718e-002 9.5328e-001 1.0000e-010 1.0000e-010 1.0306e-002 8.9953e+000 + 9.1000e+000 -9.2507e+000 1.1321e-003 9.9887e-001 4.6236e-002 9.5376e-001 1.0000e-010 1.0000e-010 1.0309e-002 9.0953e+000 + 9.2000e+000 -9.2509e+000 1.1201e-003 9.9888e-001 4.5764e-002 9.5424e-001 1.0000e-010 1.0000e-010 1.0311e-002 9.1953e+000 + 9.3000e+000 -9.2511e+000 1.1083e-003 9.9889e-001 4.5302e-002 9.5470e-001 1.0000e-010 1.0000e-010 1.0313e-002 9.2953e+000 + 9.4000e+000 -9.2513e+000 1.0967e-003 9.9890e-001 4.4849e-002 9.5515e-001 1.0000e-010 1.0000e-010 1.0316e-002 9.3953e+000 + 9.5000e+000 -9.2515e+000 1.0854e-003 9.9891e-001 4.4405e-002 9.5560e-001 1.0000e-010 1.0000e-010 1.0318e-002 9.4953e+000 + 9.6000e+000 -9.2517e+000 1.0744e-003 9.9893e-001 4.3969e-002 9.5603e-001 1.0000e-010 1.0000e-010 1.0320e-002 9.5953e+000 + 9.7000e+000 -9.2519e+000 1.0635e-003 9.9894e-001 4.3543e-002 9.5646e-001 1.0000e-010 1.0000e-010 1.0322e-002 9.6953e+000 + 9.8000e+000 -9.2521e+000 1.0529e-003 9.9895e-001 4.3124e-002 9.5688e-001 1.0000e-010 1.0000e-010 1.0324e-002 9.7953e+000 + 9.9000e+000 -9.2523e+000 1.0425e-003 9.9896e-001 4.2713e-002 9.5729e-001 1.0000e-010 1.0000e-010 1.0326e-002 9.8953e+000 + 1.0000e+001 -9.2525e+000 1.0323e-003 9.9897e-001 4.2310e-002 9.5769e-001 1.0000e-010 1.0000e-010 1.0328e-002 9.9953e+000 diff --git a/ex11 b/ex11 index f3a37322..0f2c9e63 100644 --- a/ex11 +++ b/ex11 @@ -1,5 +1,3 @@ -PRINT -# -status false TITLE Example 11.--Transport and ion exchange. SOLUTION 0 CaCl2 units mmol/kgw @@ -16,16 +14,19 @@ SOLUTION 1-40 Initial solution for column Na 1.0 K 0.2 N(5) 1.2 +END EXCHANGE 1-40 - equilibrate 1 + -equilibrate 1 X 0.0011 +COPY cell 1 101 +END ADVECTION -cells 40 - -shifts 120 + -shifts 100 -punch_cells 40 -punch_frequency 1 -print_cells 40 - -print_frequency 20 + -print_frequency 120 SELECTED_OUTPUT -file ex11adv.sel -reset false @@ -34,35 +35,79 @@ SELECTED_OUTPUT USER_PUNCH -heading Pore_vol 10 PUNCH (STEP_NO + .5) / 40. +USER_GRAPH 1 Example 11 + -chart_title "Using ADVECTION Data Block" + -headings Cl Na K Ca + -axis_titles "PORE VOLUMES" "MILLIMOLES PER KILOGRAM WATER" + -axis_scale x_axis 0 2.5 + -axis_scale y_axis 0 1.4 + -plot_concentration_vs time + -start + 10 x = (STEP_NO + 0.5) / cell_no + 20 PLOT_XY x, TOT("Cl")*1000, symbol = None, color = Red + 30 PLOT_XY x, TOT("Na")*1000, symbol = None + 40 PLOT_XY x, TOT("K")*1000, symbol = None + 50 PLOT_XY x, TOT("Ca")*1000, symbol = None + 60 PUT(1, 1) + -end +COPY cell 101 1-40 END -SOLUTION 1-40 Initial solution for column - units mmol/kgw - temp 25.0 - pH 7.0 charge - pe 12.5 O2(g) -0.68 - Na 1.0 - K 0.2 - N(5) 1.2 -EXCHANGE 1-40 - equilibrate 1 - X 0.0011 +USER_GRAPH 1 + -detach TRANSPORT -cells 40 - -length 0.002 - -shifts 120 + -lengths 0.002 + -shifts 100 -time_step 720.0 -flow_direction forward - -boundary_cond flux flux - -diffc 0.0e-9 - -dispersivity 0.002 + -boundary_conditions flux flux + -diffusion_coefficient 0.0e-9 + -dispersivities 0.002 -correct_disp true - -punch 40 + -punch_cells 40 -punch_frequency 1 - -print 40 - -print_frequency 20 + -print_cells 40 + -print_frequency 120 SELECTED_OUTPUT -file ex11trn.sel -reset false -step -totals Na Cl K Ca -END + -high_precision true +USER_GRAPH 2 Example 11 + -chart_title "Using TRANSPORT Data Block" + -headings Cl Na K Ca Cl_analytical + -axis_titles "PORE VOLUMES" "MILLIMOLES PER KILOGRAM WATER" + -axis_scale x_axis 0 2.5 + -axis_scale y_axis 0 1.4 + -plot_concentration_vs time + 10 x = (STEP_NO + 0.5) / cell_no + 20 PLOT_XY x, TOT("Cl")*1000, symbol = Plus, symbol_size = 2 color = Red + 30 PLOT_XY x, TOT("Na")*1000, symbol = Plus, symbol_size = 2 color = Blue + 40 PLOT_XY x, TOT("K") *1000, symbol = Plus, symbol_size = 2 color = Orange + 50 PLOT_XY x, TOT("Ca")*1000, symbol = Plus, symbol_size = 2 color = Magenta +# calculate Cl_analytical... + 60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911 + 70 READ a1, a2, a3, a4, a5, a6 + 80 Peclet = 0.08 / 0.002 + 90 z = (1 - x) / SQRT(4 * x / Peclet) + 100 PA = 0 + 110 GOSUB 2000 # calculate e_erfc = exp(PA) * erfc(z) + 120 e_erfc1 = e_erfc + 130 z = (1 + x) / SQRT(4 * x / Peclet) + 140 PA = Peclet + 150 GOSUB 2000 # calculate exp(PA) * erfc(z) + 160 y = 0.6 * (e_erfc1 + e_erfc) + 170 PLOT_XY x, y, line_width = 0, symbol = Circle, color = Red + 180 d = (y - TOT("Cl")*1000)^2 + 190 IF EXISTS(10) THEN PUT(d + GET(10), 10) ELSE PUT(d, 10) + 200 IF STEP_NO = 2 * CELL_NO THEN print 'SSQD for Cl after 2 Pore Volumes: ', GET(10), '(mmol/L)^2' + 210 END + 2000 REM calculate e_erfc = exp(PA) * erfc(z)... + 2010 sgz = SGN(z) + 2020 z = ABS(z) + 2050 b = 1 / (1 + a6 * z) + 2060 e_erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(PA - (z * z)) + 2070 IF sgz = -1 THEN e_erfc = 2 * EXP(PA) - e_erfc + 2080 RETURN +END \ No newline at end of file diff --git a/ex11.out b/ex11.out index 492f133b..a4e1a462 100644 --- a/ex11.out +++ b/ex11.out @@ -19,7 +19,6 @@ Reading data base. Reading input data for simulation 1. ------------------------------------ - PRINT TITLE Example 11.--Transport and ion exchange. SOLUTION 0 CaCl2 units mmol/kgw @@ -36,24 +35,6 @@ Reading input data for simulation 1. Na 1.0 K 0.2 N(5) 1.2 - EXCHANGE 1-40 - equilibrate 1 - X 0.0011 - ADVECTION - cells 40 - shifts 120 - punch_cells 40 - punch_frequency 1 - print_cells 40 - print_frequency 20 - SELECTED_OUTPUT - file ex11adv.sel - reset false - step - totals Na Cl K Ca - USER_PUNCH - heading Pore_vol - 10 PUNCH (STEP_NO + .5) / 40. END ----- TITLE @@ -71,8 +52,8 @@ Initial solution 0. CaCl2 Elements Molality Moles - Ca 6.000e-04 6.000e-04 - Cl 1.200e-03 1.200e-03 + Ca 6.000e-004 6.000e-004 + Cl 1.200e-003 1.200e-003 ----------------------------Description of solution---------------------------- @@ -81,35 +62,35 @@ Initial solution 0. CaCl2 Specific Conductance (uS/cm, 25 oC) = 155 Density (g/cm3) = 0.99711 Activity of water = 1.000 - Ionic strength = 1.800e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.156e-19 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.800e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.143e-019 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 4.099e-18 + Electrical balance (eq) = 4.101e-018 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 - Total H = 1.110124e+02 - Total O = 5.550675e+01 + Total H = 1.110124e+002 + Total O = 5.550675e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 - OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Ca 6.000e-04 - Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081 - CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020 -Cl 1.200e-03 - Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000 + H+ 1.052e-007 1.006e-007 -6.978 -6.997 -0.019 + OH- 1.043e-007 9.948e-008 -6.982 -7.002 -0.021 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Ca 6.000e-004 + Ca+2 6.000e-004 4.985e-004 -3.222 -3.302 -0.081 + CaOH+ 8.617e-010 8.221e-010 -9.065 -9.085 -0.020 +Cl 1.200e-003 + Cl- 1.200e-003 1.144e-003 -2.921 -2.941 -0.021 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.404 -44.404 0.000 +O(0) 5.352e-004 + O2 2.676e-004 2.677e-004 -3.573 -3.572 0.000 ------------------------------Saturation indices------------------------------- @@ -126,9 +107,9 @@ Initial solution 1. Initial solution for column Elements Molality Moles - K 2.000e-04 2.000e-04 - N(5) 1.200e-03 1.200e-03 - Na 1.000e-03 1.000e-03 + K 2.000e-004 2.000e-004 + N(5) 1.200e-003 1.200e-003 + Na 1.000e-003 1.000e-003 ----------------------------Description of solution---------------------------- @@ -137,38 +118,38 @@ Initial solution 1. Initial solution for column Specific Conductance (uS/cm, 25 oC) = 146 Density (g/cm3) = 0.99706 Activity of water = 1.000 - Ionic strength = 1.200e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.547e-19 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.200e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -9.713e-019 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -8.377e-17 + Electrical balance (eq) = -8.333e-017 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.551035e+01 + Total H = 1.110124e+002 + Total O = 5.551035e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 - OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 2.000e-04 - K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 - KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000 -N(5) 1.200e-03 - NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 -Na 1.000e-03 - Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 - NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000 + H+ 1.040e-007 1.002e-007 -6.983 -6.999 -0.016 + OH- 1.039e-007 9.991e-008 -6.983 -7.000 -0.017 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.404 -44.404 0.000 +K 2.000e-004 + K+ 2.000e-004 1.923e-004 -3.699 -3.716 -0.017 + KOH 6.654e-012 6.656e-012 -11.177 -11.177 0.000 +N(5) 1.200e-003 + NO3- 1.200e-003 1.154e-003 -2.921 -2.938 -0.017 +Na 1.000e-003 + Na+ 1.000e-003 9.621e-004 -3.000 -3.017 -0.017 + NaOH 6.342e-011 6.344e-011 -10.198 -10.198 0.000 +O(0) 5.352e-004 + O2 2.676e-004 2.677e-004 -3.572 -3.572 0.000 ------------------------------Saturation indices------------------------------- @@ -179,102 +160,73 @@ O(0) 5.352e-04 O2(g) -0.68 -3.57 -2.89 O2 +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + EXCHANGE 1-40 + equilibrate 1 + X 0.0011 + COPY cell 1 101 + END ------------------------------------------------------- Beginning of initial exchange-composition calculations. ------------------------------------------------------- Exchange 1. -X 1.100e-03 mol +X 1.100e-003 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 5.507e-04 5.507e-04 5.006e-01 -0.017 - NaX 5.493e-04 5.493e-04 4.994e-01 -0.017 + KX 5.507e-004 5.507e-004 5.006e-001 -0.017 + NaX 5.493e-004 5.493e-004 4.994e-001 -0.017 ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 0. CaCl2 -Using exchange 1. Exchange assemblage after simulation 1. - ------------------------------Exchange composition------------------------------ - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 4.933e-04 9.866e-04 8.969e-01 -0.069 - KX 9.224e-05 9.224e-05 8.385e-02 -0.018 - NaX 2.120e-05 2.120e-05 1.928e-02 -0.017 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.067e-04 1.067e-04 - Cl 1.200e-03 1.200e-03 - K 4.584e-04 4.584e-04 - Na 5.281e-04 5.281e-04 - -----------------------------Description of solution---------------------------- - - pH = 6.999 Charge balance - pe = 13.628 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 159 - Density (g/cm3) = 0.99711 - Activity of water = 1.000 - Ionic strength = 1.307e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.103e-19 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 9.601e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 8 - Total H = 1.110124e+02 - Total O = 5.550675e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.042e-07 1.003e-07 -6.982 -6.999 -0.017 - OH- 1.040e-07 9.983e-08 -6.983 -7.001 -0.018 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Ca 1.067e-04 - Ca+2 1.067e-04 9.098e-05 -3.972 -4.041 -0.069 - CaOH+ 1.568e-10 1.506e-10 -9.805 -9.822 -0.018 -Cl 1.200e-03 - Cl- 1.200e-03 1.152e-03 -2.921 -2.938 -0.018 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 4.584e-04 - K+ 4.584e-04 4.402e-04 -3.339 -3.356 -0.018 - KOH 1.522e-11 1.522e-11 -10.818 -10.818 0.000 -Na 5.281e-04 - Na+ 5.281e-04 5.073e-04 -3.277 -3.295 -0.017 - NaOH 3.342e-11 3.343e-11 -10.476 -10.476 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - Halite -7.82 -6.23 1.58 NaCl - O2(g) -0.68 -3.57 -2.89 O2 +------------------ +End of simulation. +------------------ +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + ADVECTION + cells 40 + shifts 100 + punch_cells 40 + punch_frequency 1 + print_cells 40 + print_frequency 120 + SELECTED_OUTPUT + file ex11adv.sel + reset false + step + totals Na Cl K Ca + USER_PUNCH + heading Pore_vol + 10 PUNCH (STEP_NO + .5) / 40. + USER_GRAPH 1 Example 11 + -chart_title "Using ADVECTION Data Block" + -headings Cl Na K Ca + -axis_titles "PORE VOLUMES" "MILLIMOLES PER KILOGRAM WATER" + -axis_scale x_axis 0 2.5 + -axis_scale y_axis 0 1.4 + -plot_concentration_vs time + -start + 10 x = (STEP_NO + 0.5) / cell_no + 20 PLOT_XY x, TOT("Cl")*1000, symbol = None, color = Red + 30 PLOT_XY x, TOT("Na")*1000, symbol = None + 40 PLOT_XY x, TOT("K")*1000, symbol = None + 50 PLOT_XY x, TOT("Ca")*1000, symbol = None + 60 PUT(1, 1) + -end + COPY cell 101 1-40 + END ------------------------------------ Beginning of advection calculations. ------------------------------------ @@ -299,89 +251,6 @@ Beginning of advection time step 17, cumulative pore volumes 0.425000. Beginning of advection time step 18, cumulative pore volumes 0.450000. Beginning of advection time step 19, cumulative pore volumes 0.475000. Beginning of advection time step 20, cumulative pore volumes 0.500000. - -Cell 40. - -Using solution 40. Solution after simulation 1. -Using exchange 40. Exchange assemblage after simulation 1. - ------------------------------Exchange composition------------------------------ - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 5.507e-04 5.507e-04 5.006e-01 -0.017 - NaX 5.493e-04 5.493e-04 4.994e-01 -0.017 - NH4X 3.038e-63 3.038e-63 2.761e-60 -0.017 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 2.000e-04 2.000e-04 - N 1.200e-03 1.200e-03 - Na 1.000e-03 1.000e-03 - -----------------------------Description of solution---------------------------- - - pH = 6.999 Charge balance - pe = 13.628 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 146 - Density (g/cm3) = 0.99706 - Activity of water = 1.000 - Ionic strength = 1.200e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.547e-19 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.321e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.551035e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 - OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 2.000e-04 - K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 - KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.857 -62.874 -0.017 - NH3 0.000e+00 0.000e+00 -65.120 -65.120 0.000 -N(0) 1.729e-19 - N2 8.645e-20 8.647e-20 -19.063 -19.063 0.000 -N(3) 2.485e-16 - NO2- 2.485e-16 2.389e-16 -15.605 -15.622 -0.017 -N(5) 1.200e-03 - NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 -Na 1.000e-03 - Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 - NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -15.80 -19.06 -3.26 N2 - NH3(g) -66.89 -65.12 1.77 NH3 - O2(g) -0.68 -3.57 -2.89 O2 - - Beginning of advection time step 21, cumulative pore volumes 0.525000. Beginning of advection time step 22, cumulative pore volumes 0.550000. Beginning of advection time step 23, cumulative pore volumes 0.575000. @@ -402,80 +271,6 @@ Beginning of advection time step 37, cumulative pore volumes 0.925000. Beginning of advection time step 38, cumulative pore volumes 0.950000. Beginning of advection time step 39, cumulative pore volumes 0.975000. Beginning of advection time step 40, cumulative pore volumes 1.000000. - -Cell 40. - -Using solution 40. Solution after simulation 1. -Using exchange 40. Exchange assemblage after simulation 1. - ------------------------------Exchange composition------------------------------ - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 5.507e-04 5.507e-04 5.006e-01 -0.017 - NaX 5.493e-04 5.493e-04 4.994e-01 -0.017 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.200e-03 1.200e-03 - K 2.000e-04 2.000e-04 - Na 1.000e-03 1.000e-03 - -----------------------------Description of solution---------------------------- - - pH = 6.999 Charge balance - pe = 13.628 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 152 - Density (g/cm3) = 0.99710 - Activity of water = 1.000 - Ionic strength = 1.200e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.748e-20 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.960e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.550675e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 - OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Cl 1.200e-03 - Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 2.000e-04 - K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 - KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000 -Na 1.000e-03 - Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 - NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - Halite -7.54 -5.95 1.58 NaCl - O2(g) -0.68 -3.57 -2.89 O2 - - Beginning of advection time step 41, cumulative pore volumes 1.025000. Beginning of advection time step 42, cumulative pore volumes 1.050000. Beginning of advection time step 43, cumulative pore volumes 1.075000. @@ -496,80 +291,6 @@ Beginning of advection time step 57, cumulative pore volumes 1.425000. Beginning of advection time step 58, cumulative pore volumes 1.450000. Beginning of advection time step 59, cumulative pore volumes 1.475000. Beginning of advection time step 60, cumulative pore volumes 1.500000. - -Cell 40. - -Using solution 40. Solution after simulation 1. -Using exchange 40. Exchange assemblage after simulation 1. - ------------------------------Exchange composition------------------------------ - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 7.000e-04 7.000e-04 6.363e-01 -0.017 - NaX 4.000e-04 4.000e-04 3.637e-01 -0.017 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.200e-03 1.200e-03 - K 3.105e-04 3.105e-04 - Na 8.895e-04 8.895e-04 - -----------------------------Description of solution---------------------------- - - pH = 6.999 Charge balance - pe = 13.628 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 155 - Density (g/cm3) = 0.99710 - Activity of water = 1.000 - Ionic strength = 1.200e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.003e-18 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 3.548e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 - Total H = 1.110124e+02 - Total O = 5.550675e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 - OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Cl 1.200e-03 - Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 3.105e-04 - K+ 3.105e-04 2.986e-04 -3.508 -3.525 -0.017 - KOH 1.033e-11 1.033e-11 -10.986 -10.986 0.000 -Na 8.895e-04 - Na+ 8.895e-04 8.558e-04 -3.051 -3.068 -0.017 - NaOH 5.641e-11 5.643e-11 -10.249 -10.249 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - Halite -7.59 -6.01 1.58 NaCl - O2(g) -0.68 -3.57 -2.89 O2 - - Beginning of advection time step 61, cumulative pore volumes 1.525000. Beginning of advection time step 62, cumulative pore volumes 1.550000. Beginning of advection time step 63, cumulative pore volumes 1.575000. @@ -590,85 +311,6 @@ Beginning of advection time step 77, cumulative pore volumes 1.925000. Beginning of advection time step 78, cumulative pore volumes 1.950000. Beginning of advection time step 79, cumulative pore volumes 1.975000. Beginning of advection time step 80, cumulative pore volumes 2.000000. - -Cell 40. - -Using solution 40. Solution after simulation 1. -Using exchange 40. Exchange assemblage after simulation 1. - ------------------------------Exchange composition------------------------------ - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 5.500e-04 1.100e-03 1.000e+00 -0.081 - KX 6.870e-09 6.870e-09 6.246e-06 -0.021 - NaX 2.513e-21 2.513e-21 2.285e-18 -0.020 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 6.000e-04 6.000e-04 - Cl 1.200e-03 1.200e-03 - K 7.667e-08 7.667e-08 - Na 1.406e-19 1.406e-19 - -----------------------------Description of solution---------------------------- - - pH = 6.997 Charge balance - pe = 13.630 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 155 - Density (g/cm3) = 0.99711 - Activity of water = 1.000 - Ionic strength = 1.800e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.069e-19 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 3.087e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 6 - Total H = 1.110124e+02 - Total O = 5.550675e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 - OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Ca 6.000e-04 - Ca+2 6.000e-04 4.984e-04 -3.222 -3.302 -0.081 - CaOH+ 8.617e-10 8.220e-10 -9.065 -9.085 -0.020 -Cl 1.200e-03 - Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 7.667e-08 - K+ 7.667e-08 7.312e-08 -7.115 -7.136 -0.021 - KOH 2.519e-15 2.520e-15 -14.599 -14.599 0.000 -Na 1.406e-19 - Na+ 1.406e-19 1.341e-19 -18.852 -18.872 -0.020 - NaOH 8.804e-27 8.807e-27 -26.055 -26.055 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - Halite -23.40 -21.81 1.58 NaCl - O2(g) -0.68 -3.57 -2.89 O2 - - Beginning of advection time step 81, cumulative pore volumes 2.025000. Beginning of advection time step 82, cumulative pore volumes 2.050000. Beginning of advection time step 83, cumulative pore volumes 2.075000. @@ -689,195 +331,30 @@ Beginning of advection time step 97, cumulative pore volumes 2.425000. Beginning of advection time step 98, cumulative pore volumes 2.450000. Beginning of advection time step 99, cumulative pore volumes 2.475000. Beginning of advection time step 100, cumulative pore volumes 2.500000. - -Cell 40. - -Using solution 40. Solution after simulation 1. -Using exchange 40. Exchange assemblage after simulation 1. - ------------------------------Exchange composition------------------------------ - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 5.500e-04 1.100e-03 1.000e+00 -0.081 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 6.000e-04 6.000e-04 - Cl 1.200e-03 1.200e-03 - -----------------------------Description of solution---------------------------- - - pH = 6.997 Charge balance - pe = 13.630 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 155 - Density (g/cm3) = 0.99711 - Activity of water = 1.000 - Ionic strength = 1.800e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.156e-19 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 4.099e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.550675e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 - OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Ca 6.000e-04 - Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081 - CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020 -Cl 1.200e-03 - Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -0.68 -3.57 -2.89 O2 - - -Beginning of advection time step 101, cumulative pore volumes 2.525000. -Beginning of advection time step 102, cumulative pore volumes 2.550000. -Beginning of advection time step 103, cumulative pore volumes 2.575000. -Beginning of advection time step 104, cumulative pore volumes 2.600000. -Beginning of advection time step 105, cumulative pore volumes 2.625000. -Beginning of advection time step 106, cumulative pore volumes 2.650000. -Beginning of advection time step 107, cumulative pore volumes 2.675000. -Beginning of advection time step 108, cumulative pore volumes 2.700000. -Beginning of advection time step 109, cumulative pore volumes 2.725000. -Beginning of advection time step 110, cumulative pore volumes 2.750000. -Beginning of advection time step 111, cumulative pore volumes 2.775000. -Beginning of advection time step 112, cumulative pore volumes 2.800000. -Beginning of advection time step 113, cumulative pore volumes 2.825000. -Beginning of advection time step 114, cumulative pore volumes 2.850000. -Beginning of advection time step 115, cumulative pore volumes 2.875000. -Beginning of advection time step 116, cumulative pore volumes 2.900000. -Beginning of advection time step 117, cumulative pore volumes 2.925000. -Beginning of advection time step 118, cumulative pore volumes 2.950000. -Beginning of advection time step 119, cumulative pore volumes 2.975000. -Beginning of advection time step 120, cumulative pore volumes 3.000000. - -Cell 40. - -Using solution 40. Solution after simulation 1. -Using exchange 40. Exchange assemblage after simulation 1. - ------------------------------Exchange composition------------------------------ - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 5.500e-04 1.100e-03 1.000e+00 -0.081 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 6.000e-04 6.000e-04 - Cl 1.200e-03 1.200e-03 - -----------------------------Description of solution---------------------------- - - pH = 6.997 Charge balance - pe = 13.630 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 155 - Density (g/cm3) = 0.99711 - Activity of water = 1.000 - Ionic strength = 1.800e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.156e-19 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 4.099e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.550675e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 - OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Ca 6.000e-04 - Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081 - CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020 -Cl 1.200e-03 - Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -0.68 -3.57 -2.89 O2 - - ------------------ End of simulation. ------------------ ------------------------------------ -Reading input data for simulation 2. +Reading input data for simulation 4. ------------------------------------ - SOLUTION 1-40 Initial solution for column - units mmol/kgw - temp 25.0 - pH 7.0 charge - pe 12.5 O2(g) -0.68 - Na 1.0 - K 0.2 - N(5) 1.2 - EXCHANGE 1-40 - equilibrate 1 - X 0.0011 + USER_GRAPH 1 + -detach TRANSPORT cells 40 - length 0.002 - shifts 120 + lengths 0.002 + shifts 100 time_step 720.0 flow_direction forward - boundary_conditions flux flux - diffc 0.0e-9 - dispersivity 0.002 + boundary_conditions flux flux + diffusion_coefficient 0.0e-9 + dispersivities 0.002 correct_disp true - punch 40 + punch_cells 40 punch_frequency 1 - print 40 - print_frequency 20 + print_cells 40 + print_frequency 120 SELECTED_OUTPUT WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40. @@ -885,170 +362,43 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40. reset false step totals Na Cl K Ca + high_precision true + USER_GRAPH 2 Example 11 + -chart_title "Using TRANSPORT Data Block" + -headings Cl Na K Ca Cl_analytical + -axis_titles "PORE VOLUMES" "MILLIMOLES PER KILOGRAM WATER" + -axis_scale x_axis 0 2.5 + -axis_scale y_axis 0 1.4 + -plot_concentration_vs time + 10 x = (STEP_NO + 0.5) / cell_no + 20 PLOT_XY x, TOT("Cl")*1000, symbol = Plus, symbol_size = 2 color = Red + 30 PLOT_XY x, TOT("Na")*1000, symbol = Plus, symbol_size = 2 color = Blue + 40 PLOT_XY x, TOT("K") *1000, symbol = Plus, symbol_size = 2 color = Orange + 50 PLOT_XY x, TOT("Ca")*1000, symbol = Plus, symbol_size = 2 color = Magenta + 60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911 + 70 READ a1, a2, a3, a4, a5, a6 + 80 Peclet = 0.08 / 0.002 + 90 z = (1 - x) / SQRT(4 * x / Peclet) + 100 PA = 0 + 110 GOSUB 2000 + 120 e_erfc1 = e_erfc + 130 z = (1 + x) / SQRT(4 * x / Peclet) + 140 PA = Peclet + 150 GOSUB 2000 + 160 y = 0.6 * (e_erfc1 + e_erfc) + 170 PLOT_XY x, y, line_width = 0, symbol = Circle, color = Red + 180 d = (y - TOT("Cl")*1000)^2 + 190 IF EXISTS(10) THEN PUT(d + GET(10), 10) ELSE PUT(d, 10) + 200 IF STEP_NO = 2 * CELL_NO THEN print 'SSQD for Cl after 2 Pore Volumes: ', GET(10), '(mmol/L)^2' + 210 END + 2000 REM calculate e_erfc = exp(PA) * erfc(z)... + 2010 sgz = SGN(z) + 2020 z = ABS(z) + 2050 b = 1 / (1 + a6 * z) + 2060 e_erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(PA - (z * z)) + 2070 IF sgz = -1 THEN e_erfc = 2 * EXP(PA) - e_erfc + 2080 RETURN END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Initial solution for column - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 2.000e-04 2.000e-04 - N(5) 1.200e-03 1.200e-03 - Na 1.000e-03 1.000e-03 - -----------------------------Description of solution---------------------------- - - pH = 6.999 Charge balance - pe = 13.628 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 146 - Density (g/cm3) = 0.99706 - Activity of water = 1.000 - Ionic strength = 1.200e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.547e-19 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -8.377e-17 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.551035e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 - OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 2.000e-04 - K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 - KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000 -N(5) 1.200e-03 - NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 -Na 1.000e-03 - Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 - NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -0.68 -3.57 -2.89 O2 - - -------------------------------------------------------- -Beginning of initial exchange-composition calculations. -------------------------------------------------------- - -Exchange 1. - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 5.507e-04 5.507e-04 5.006e-01 -0.017 - NaX 5.493e-04 5.493e-04 4.994e-01 -0.017 - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Initial solution for column -Using exchange 1. Exchange assemblage after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 5.507e-04 5.507e-04 5.006e-01 -0.017 - NaX 5.493e-04 5.493e-04 4.994e-01 -0.017 - NH4X 3.038e-63 3.038e-63 2.761e-60 -0.017 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 2.000e-04 2.000e-04 - N 1.200e-03 1.200e-03 - Na 1.000e-03 1.000e-03 - -----------------------------Description of solution---------------------------- - - pH = 6.999 Charge balance - pe = 13.628 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 146 - Density (g/cm3) = 0.99706 - Activity of water = 1.000 - Ionic strength = 1.200e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.547e-19 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.325e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.551035e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 - OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 2.000e-04 - K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 - KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.857 -62.874 -0.017 - NH3 0.000e+00 0.000e+00 -65.120 -65.120 0.000 -N(0) 1.729e-19 - N2 8.645e-20 8.647e-20 -19.063 -19.063 0.000 -N(3) 2.485e-16 - NO2- 2.485e-16 2.389e-16 -15.605 -15.622 -0.017 -N(5) 1.200e-03 - NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 -Na 1.000e-03 - Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 - NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -15.80 -19.06 -3.26 N2 - NH3(g) -66.89 -65.12 1.77 NH3 - O2(g) -0.68 -3.57 -2.89 O2 - - ------------------------------------ Beginning of transport calculations. ------------------------------------ @@ -1058,26 +408,26 @@ Equilibrating initial solutions ------------------------------- Using solution 40. Initial solution for column -Using exchange 40. Exchanger defined in simulation 2. +Using exchange 40. Exchanger defined in simulation 3. -----------------------------Exchange composition------------------------------ -X 1.100e-03 mol +X 1.100e-003 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 5.507e-04 5.507e-04 5.006e-01 -0.017 - NaX 5.493e-04 5.493e-04 4.994e-01 -0.017 - NH4X 3.038e-63 3.038e-63 2.761e-60 -0.017 + KX 5.507e-004 5.507e-004 5.006e-001 -0.017 + NaX 5.493e-004 5.493e-004 4.994e-001 -0.017 + NH4X 3.038e-063 3.038e-063 2.761e-060 -0.017 -----------------------------Solution composition------------------------------ Elements Molality Moles - K 2.000e-04 2.000e-04 - N 1.200e-03 1.200e-03 - Na 1.000e-03 1.000e-03 + K 2.000e-004 2.000e-004 + N 1.200e-003 1.200e-003 + Na 1.000e-003 1.000e-003 ----------------------------Description of solution---------------------------- @@ -1086,45 +436,45 @@ X 1.100e-03 mol Specific Conductance (uS/cm, 25 oC) = 146 Density (g/cm3) = 0.99706 Activity of water = 1.000 - Ionic strength = 1.200e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.547e-19 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.200e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -7.547e-019 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.325e-16 + Electrical balance (eq) = -8.301e-017 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.551035e+01 + Iterations = 1 + Total H = 1.110124e+002 + Total O = 5.551035e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 - OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 2.000e-04 - K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 - KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.857 -62.874 -0.017 - NH3 0.000e+00 0.000e+00 -65.120 -65.120 0.000 -N(0) 1.729e-19 - N2 8.645e-20 8.647e-20 -19.063 -19.063 0.000 -N(3) 2.485e-16 - NO2- 2.485e-16 2.389e-16 -15.605 -15.622 -0.017 -N(5) 1.200e-03 - NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 -Na 1.000e-03 - Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 - NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000 + H+ 1.040e-007 1.002e-007 -6.983 -6.999 -0.016 + OH- 1.039e-007 9.991e-008 -6.983 -7.000 -0.017 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.404 -44.404 0.000 +K 2.000e-004 + K+ 2.000e-004 1.923e-004 -3.699 -3.716 -0.017 + KOH 6.654e-012 6.656e-012 -11.177 -11.177 0.000 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -62.857 -62.874 -0.017 + NH3 0.000e+000 0.000e+000 -65.120 -65.120 0.000 +N(0) 1.729e-019 + N2 8.645e-020 8.647e-020 -19.063 -19.063 0.000 +N(3) 2.485e-016 + NO2- 2.485e-016 2.389e-016 -15.605 -15.622 -0.017 +N(5) 1.200e-003 + NO3- 1.200e-003 1.154e-003 -2.921 -2.938 -0.017 +Na 1.000e-003 + Na+ 1.000e-003 9.621e-004 -3.000 -3.017 -0.017 + NaOH 6.342e-011 6.344e-011 -10.198 -10.198 0.000 +O(0) 5.352e-004 + O2 2.676e-004 2.677e-004 -3.572 -3.572 0.000 ------------------------------Saturation indices------------------------------- @@ -1337,96 +687,6 @@ Transport step 20. Mixrun 3. Transport step 20. Mixrun 4. -Using mix 40. -Using exchange 40. Exchange assemblage after simulation 2. - -Mixture 40. - - 2.625e-01 Solution 39 Solution after simulation 2. - 0.000e+00 Solution 41 Solution after simulation 2. - 7.375e-01 Solution 40 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 5.507e-04 5.507e-04 5.006e-01 -0.017 - NaX 5.493e-04 5.493e-04 4.994e-01 -0.017 - NH4X 3.033e-63 3.033e-63 2.757e-60 -0.017 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.848e-06 1.848e-06 - K 2.000e-04 2.000e-04 - N 1.198e-03 1.198e-03 - Na 1.000e-03 1.000e-03 - -----------------------------Description of solution---------------------------- - - pH = 6.999 Charge balance - pe = 13.628 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 146 - Density (g/cm3) = 0.99706 - Activity of water = 1.000 - Ionic strength = 1.200e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.546e-19 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.566e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.551035e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 - OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Cl 1.848e-06 - Cl- 1.848e-06 1.777e-06 -5.733 -5.750 -0.017 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 2.000e-04 - K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 - KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.858 -62.875 -0.017 - NH3 0.000e+00 0.000e+00 -65.120 -65.120 0.000 -N(0) 1.724e-19 - N2 8.618e-20 8.620e-20 -19.065 -19.064 0.000 -N(3) 2.481e-16 - NO2- 2.481e-16 2.386e-16 -15.605 -15.622 -0.017 -N(5) 1.198e-03 - NO3- 1.198e-03 1.152e-03 -2.921 -2.939 -0.017 -Na 1.000e-03 - Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 - NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - Halite -10.35 -8.77 1.58 NaCl - N2(g) -15.80 -19.06 -3.26 N2 - NH3(g) -66.89 -65.12 1.77 NH3 - O2(g) -0.68 -3.57 -2.89 O2 - - Transport step 21. Transport step 21. Mixrun 1. @@ -1627,96 +887,6 @@ Transport step 40. Mixrun 3. Transport step 40. Mixrun 4. -Using mix 40. -Using exchange 40. Exchange assemblage after simulation 2. - -Mixture 40. - - 2.625e-01 Solution 39 Solution after simulation 2. - 0.000e+00 Solution 41 Solution after simulation 2. - 7.375e-01 Solution 40 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 5.512e-04 5.512e-04 5.011e-01 -0.017 - NaX 5.488e-04 5.488e-04 4.989e-01 -0.017 - NH4X 1.315e-63 1.315e-63 1.196e-60 -0.017 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 6.801e-04 6.801e-04 - K 2.004e-04 2.004e-04 - N 5.199e-04 5.199e-04 - Na 9.996e-04 9.996e-04 - -----------------------------Description of solution---------------------------- - - pH = 6.999 Charge balance - pe = 13.628 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 150 - Density (g/cm3) = 0.99709 - Activity of water = 1.000 - Ionic strength = 1.200e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.821e-18 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.884e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550831e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 - OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Cl 6.801e-04 - Cl- 6.801e-04 6.540e-04 -3.167 -3.184 -0.017 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 2.004e-04 - K+ 2.004e-04 1.927e-04 -3.698 -3.715 -0.017 - KOH 6.666e-12 6.668e-12 -11.176 -11.176 0.000 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -63.220 -63.238 -0.017 - NH3 0.000e+00 0.000e+00 -65.483 -65.483 0.000 -N(0) 3.246e-20 - N2 1.623e-20 1.624e-20 -19.790 -19.790 0.000 -N(3) 1.077e-16 - NO2- 1.077e-16 1.035e-16 -15.968 -15.985 -0.017 -N(5) 5.199e-04 - NO3- 5.199e-04 4.999e-04 -3.284 -3.301 -0.017 -Na 9.996e-04 - Na+ 9.996e-04 9.617e-04 -3.000 -3.017 -0.017 - NaOH 6.340e-11 6.341e-11 -10.198 -10.198 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - Halite -7.78 -6.20 1.58 NaCl - N2(g) -16.53 -19.79 -3.26 N2 - NH3(g) -67.25 -65.48 1.77 NH3 - O2(g) -0.68 -3.57 -2.89 O2 - - Transport step 41. Transport step 41. Mixrun 1. @@ -1917,101 +1087,6 @@ Transport step 60. Mixrun 3. Transport step 60. Mixrun 4. -Using mix 40. -Using exchange 40. Exchange assemblage after simulation 2. - -Mixture 40. - - 2.625e-01 Solution 39 Solution after simulation 2. - 0.000e+00 Solution 41 Solution after simulation 2. - 7.375e-01 Solution 40 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 9.451e-04 9.451e-04 8.592e-01 -0.017 - NaX 1.549e-04 1.549e-04 1.408e-01 -0.017 - CaX2 2.150e-20 4.300e-20 3.909e-17 -0.067 - NH4X 3.848e-65 3.848e-65 3.498e-62 -0.017 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 9.153e-23 9.153e-23 - Cl 1.171e-03 1.171e-03 - K 6.589e-04 6.589e-04 - N 2.918e-05 2.918e-05 - Na 5.411e-04 5.411e-04 - -----------------------------Description of solution---------------------------- - - pH = 6.999 Charge balance - pe = 13.628 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 163 - Density (g/cm3) = 0.99711 - Activity of water = 1.000 - Ionic strength = 1.200e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.737e-18 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 3.043e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550684e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 - OH- 1.039e-07 9.991e-08 -6.983 -7.000 -0.017 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Ca 9.153e-23 - Ca+2 9.153e-23 7.852e-23 -22.038 -22.105 -0.067 - CaOH+ 1.352e-28 1.301e-28 -27.869 -27.886 -0.017 -Cl 1.171e-03 - Cl- 1.171e-03 1.126e-03 -2.932 -2.948 -0.017 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 6.589e-04 - K+ 6.589e-04 6.337e-04 -3.181 -3.198 -0.017 - KOH 2.192e-11 2.193e-11 -10.659 -10.659 0.000 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -64.471 -64.489 -0.017 - NH3 0.000e+00 0.000e+00 -66.734 -66.734 0.000 -N(0) 1.022e-22 - N2 5.111e-23 5.113e-23 -22.291 -22.291 0.000 -N(3) 6.043e-18 - NO2- 6.043e-18 5.810e-18 -17.219 -17.236 -0.017 -N(5) 2.918e-05 - NO3- 2.918e-05 2.805e-05 -4.535 -4.552 -0.017 -Na 5.411e-04 - Na+ 5.411e-04 5.206e-04 -3.267 -3.284 -0.017 - NaOH 3.432e-11 3.433e-11 -10.464 -10.464 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - Halite -7.81 -6.23 1.58 NaCl - N2(g) -19.03 -22.29 -3.26 N2 - NH3(g) -68.50 -66.73 1.77 NH3 - O2(g) -0.68 -3.57 -2.89 O2 - - Transport step 61. Transport step 61. Mixrun 1. @@ -2212,101 +1287,7 @@ Transport step 80. Mixrun 3. Transport step 80. Mixrun 4. -Using mix 40. -Using exchange 40. Exchange assemblage after simulation 2. - -Mixture 40. - - 2.625e-01 Solution 39 Solution after simulation 2. - 0.000e+00 Solution 41 Solution after simulation 2. - 7.375e-01 Solution 40 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 5.430e-04 1.086e-03 9.874e-01 -0.079 - KX 1.370e-05 1.370e-05 1.245e-02 -0.020 - NaX 2.152e-07 2.152e-07 1.956e-04 -0.020 - NH4X 5.225e-68 5.225e-68 4.750e-65 -0.020 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 5.226e-04 5.226e-04 - Cl 1.199e-03 1.199e-03 - K 1.436e-04 1.436e-04 - N 5.912e-07 5.912e-07 - Na 1.130e-05 1.130e-05 - -----------------------------Description of solution---------------------------- - - pH = 6.998 Charge balance - pe = 13.629 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 157 - Density (g/cm3) = 0.99711 - Activity of water = 1.000 - Ionic strength = 1.723e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.177e-18 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 9.758e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550675e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.050e-07 1.006e-07 -6.979 -6.998 -0.019 - OH- 1.043e-07 9.954e-08 -6.982 -7.002 -0.020 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Ca 5.226e-04 - Ca+2 5.226e-04 4.358e-04 -3.282 -3.361 -0.079 - CaOH+ 7.530e-10 7.191e-10 -9.123 -9.143 -0.020 -Cl 1.199e-03 - Cl- 1.199e-03 1.145e-03 -2.921 -2.941 -0.020 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 1.436e-04 - K+ 1.436e-04 1.370e-04 -3.843 -3.863 -0.020 - KOH 4.723e-12 4.725e-12 -11.326 -11.326 0.000 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -66.161 -66.182 -0.020 - NH3 0.000e+00 0.000e+00 -68.429 -68.429 0.000 -N(0) 4.165e-26 - N2 2.083e-26 2.083e-26 -25.681 -25.681 0.000 -N(3) 1.224e-19 - NO2- 1.224e-19 1.168e-19 -18.912 -18.932 -0.020 -N(5) 5.912e-07 - NO3- 5.912e-07 5.642e-07 -6.228 -6.249 -0.020 -Na 1.130e-05 - Na+ 1.130e-05 1.080e-05 -4.947 -4.967 -0.020 - NaOH 7.089e-13 7.092e-13 -12.149 -12.149 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - Halite -9.49 -7.91 1.58 NaCl - N2(g) -22.42 -25.68 -3.26 N2 - NH3(g) -70.20 -68.43 1.77 NH3 - O2(g) -0.68 -3.57 -2.89 O2 - - +SSQD for Cl after 2 Pore Volumes: 7.985703285180e-005 (mmol/L)^2 Transport step 81. Transport step 81. Mixrun 1. @@ -2507,402 +1488,12 @@ Transport step 100. Mixrun 3. Transport step 100. Mixrun 4. -Using mix 40. -Using exchange 40. Exchange assemblage after simulation 2. - -Mixture 40. - - 2.625e-01 Solution 39 Solution after simulation 2. - 0.000e+00 Solution 41 Solution after simulation 2. - 7.375e-01 Solution 40 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 5.499e-04 1.100e-03 9.999e-01 -0.080 - KX 1.363e-07 1.363e-07 1.239e-04 -0.021 - NaX 1.851e-09 1.851e-09 1.683e-06 -0.020 - NH4X 6.359e-70 6.359e-70 5.781e-67 -0.021 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 5.992e-04 5.992e-04 - Cl 1.200e-03 1.200e-03 - K 1.520e-06 1.520e-06 - N 7.648e-09 7.648e-09 - Na 1.035e-07 1.035e-07 - -----------------------------Description of solution---------------------------- - - pH = 6.997 Charge balance - pe = 13.630 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 155 - Density (g/cm3) = 0.99711 - Activity of water = 1.000 - Ionic strength = 1.799e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.989e-18 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.774e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550675e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 - OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Ca 5.992e-04 - Ca+2 5.992e-04 4.978e-04 -3.222 -3.303 -0.080 - CaOH+ 8.606e-10 8.210e-10 -9.065 -9.086 -0.020 -Cl 1.200e-03 - Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 1.520e-06 - K+ 1.520e-06 1.450e-06 -5.818 -5.839 -0.021 - KOH 4.994e-14 4.996e-14 -13.302 -13.301 0.000 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -68.049 -68.070 -0.021 - NH3 0.000e+00 0.000e+00 -70.317 -70.317 0.000 -N(0) 6.963e-30 - N2 3.481e-30 3.483e-30 -29.458 -29.458 0.000 -N(3) 1.584e-21 - NO2- 1.584e-21 1.510e-21 -20.800 -20.821 -0.021 -N(5) 7.648e-09 - NO3- 7.648e-09 7.291e-09 -8.116 -8.137 -0.021 -Na 1.035e-07 - Na+ 1.035e-07 9.874e-08 -6.985 -7.006 -0.020 - NaOH 6.480e-15 6.483e-15 -14.188 -14.188 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - Halite -11.53 -9.95 1.58 NaCl - N2(g) -26.20 -29.46 -3.26 N2 - NH3(g) -72.09 -70.32 1.77 NH3 - O2(g) -0.68 -3.57 -2.89 O2 - - -Transport step 101. - -Transport step 101. Mixrun 1. - -Transport step 101. Mixrun 2. - -Transport step 101. Mixrun 3. - -Transport step 101. Mixrun 4. - -Transport step 102. - -Transport step 102. Mixrun 1. - -Transport step 102. Mixrun 2. - -Transport step 102. Mixrun 3. - -Transport step 102. Mixrun 4. - -Transport step 103. - -Transport step 103. Mixrun 1. - -Transport step 103. Mixrun 2. - -Transport step 103. Mixrun 3. - -Transport step 103. Mixrun 4. - -Transport step 104. - -Transport step 104. Mixrun 1. - -Transport step 104. Mixrun 2. - -Transport step 104. Mixrun 3. - -Transport step 104. Mixrun 4. - -Transport step 105. - -Transport step 105. Mixrun 1. - -Transport step 105. Mixrun 2. - -Transport step 105. Mixrun 3. - -Transport step 105. Mixrun 4. - -Transport step 106. - -Transport step 106. Mixrun 1. - -Transport step 106. Mixrun 2. - -Transport step 106. Mixrun 3. - -Transport step 106. Mixrun 4. - -Transport step 107. - -Transport step 107. Mixrun 1. - -Transport step 107. Mixrun 2. - -Transport step 107. Mixrun 3. - -Transport step 107. Mixrun 4. - -Transport step 108. - -Transport step 108. Mixrun 1. - -Transport step 108. Mixrun 2. - -Transport step 108. Mixrun 3. - -Transport step 108. Mixrun 4. - -Transport step 109. - -Transport step 109. Mixrun 1. - -Transport step 109. Mixrun 2. - -Transport step 109. Mixrun 3. - -Transport step 109. Mixrun 4. - -Transport step 110. - -Transport step 110. Mixrun 1. - -Transport step 110. Mixrun 2. - -Transport step 110. Mixrun 3. - -Transport step 110. Mixrun 4. - -Transport step 111. - -Transport step 111. Mixrun 1. - -Transport step 111. Mixrun 2. - -Transport step 111. Mixrun 3. - -Transport step 111. Mixrun 4. - -Transport step 112. - -Transport step 112. Mixrun 1. - -Transport step 112. Mixrun 2. - -Transport step 112. Mixrun 3. - -Transport step 112. Mixrun 4. - -Transport step 113. - -Transport step 113. Mixrun 1. - -Transport step 113. Mixrun 2. - -Transport step 113. Mixrun 3. - -Transport step 113. Mixrun 4. - -Transport step 114. - -Transport step 114. Mixrun 1. - -Transport step 114. Mixrun 2. - -Transport step 114. Mixrun 3. - -Transport step 114. Mixrun 4. - -Transport step 115. - -Transport step 115. Mixrun 1. - -Transport step 115. Mixrun 2. - -Transport step 115. Mixrun 3. - -Transport step 115. Mixrun 4. - -Transport step 116. - -Transport step 116. Mixrun 1. - -Transport step 116. Mixrun 2. - -Transport step 116. Mixrun 3. - -Transport step 116. Mixrun 4. - -Transport step 117. - -Transport step 117. Mixrun 1. - -Transport step 117. Mixrun 2. - -Transport step 117. Mixrun 3. - -Transport step 117. Mixrun 4. - -Transport step 118. - -Transport step 118. Mixrun 1. - -Transport step 118. Mixrun 2. - -Transport step 118. Mixrun 3. - -Transport step 118. Mixrun 4. - -Transport step 119. - -Transport step 119. Mixrun 1. - -Transport step 119. Mixrun 2. - -Transport step 119. Mixrun 3. - -Transport step 119. Mixrun 4. - -Transport step 120. - -Transport step 120. Mixrun 1. - -Transport step 120. Mixrun 2. - -Transport step 120. Mixrun 3. - -Transport step 120. Mixrun 4. - -Using mix 40. -Using exchange 40. Exchange assemblage after simulation 2. - -Mixture 40. - - 2.625e-01 Solution 39 Solution after simulation 2. - 0.000e+00 Solution 41 Solution after simulation 2. - 7.375e-01 Solution 40 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.100e-03 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 5.500e-04 1.100e-03 1.000e+00 -0.081 - KX 1.753e-09 1.753e-09 1.593e-06 -0.021 - NaX 1.743e-11 1.743e-11 1.585e-08 -0.020 - NH4X 6.565e-72 6.565e-72 5.969e-69 -0.021 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 6.000e-04 6.000e-04 - Cl 1.200e-03 1.200e-03 - K 1.956e-08 1.956e-08 - N 7.901e-11 7.901e-11 - Na 9.751e-10 9.751e-10 - -----------------------------Description of solution---------------------------- - - pH = 6.997 Charge balance - pe = 13.630 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 155 - Density (g/cm3) = 0.99711 - Activity of water = 1.000 - Ionic strength = 1.800e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.194e-19 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.160e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550675e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.052e-07 1.006e-07 -6.978 -6.997 -0.019 - OH- 1.043e-07 9.948e-08 -6.982 -7.002 -0.021 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Ca 6.000e-04 - Ca+2 6.000e-04 4.985e-04 -3.222 -3.302 -0.081 - CaOH+ 8.617e-10 8.221e-10 -9.065 -9.085 -0.020 -Cl 1.200e-03 - Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 -K 1.956e-08 - K+ 1.956e-08 1.865e-08 -7.709 -7.729 -0.021 - KOH 6.425e-16 6.428e-16 -15.192 -15.192 0.000 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -70.035 -70.056 -0.021 - NH3 0.000e+00 0.000e+00 -72.303 -72.303 0.000 -N(0) 7.431e-34 - N2 3.716e-34 3.717e-34 -33.430 -33.430 0.000 -N(3) 1.636e-23 - NO2- 1.636e-23 1.560e-23 -22.786 -22.807 -0.021 -N(5) 7.901e-11 - NO3- 7.901e-11 7.532e-11 -10.102 -10.123 -0.021 -Na 9.751e-10 - Na+ 9.751e-10 9.305e-10 -9.011 -9.031 -0.020 - NaOH 6.107e-17 6.109e-17 -16.214 -16.214 0.000 -O(0) 5.352e-04 - O2 2.676e-04 2.677e-04 -3.573 -3.572 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.25 -44.40 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - Halite -13.55 -11.97 1.58 NaCl - N2(g) -30.17 -33.43 -3.26 N2 - NH3(g) -74.07 -72.30 1.77 NH3 - O2(g) -0.68 -3.57 -2.89 O2 - - ------------------ End of simulation. ------------------ ------------------------------------ -Reading input data for simulation 3. +Reading input data for simulation 5. ------------------------------------ ----------- diff --git a/ex11adv.sel b/ex11adv.sel index 1958435f..cd45fd96 100644 --- a/ex11adv.sel +++ b/ex11adv.sel @@ -1,125 +1,101 @@ step Na Cl K Ca Pore_vol - -99 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 1.2500e-02 - -99 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.2500e-02 - -99 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.2500e-02 - 1 5.2815e-04 1.2000e-03 4.5842e-04 1.0672e-04 3.7500e-02 - 1 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.7500e-02 - 2 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.2500e-02 - 3 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.7500e-02 - 4 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.1250e-01 - 5 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.3750e-01 - 6 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.6250e-01 - 7 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.8750e-01 - 8 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 2.1250e-01 - 9 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 2.3750e-01 - 10 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 2.6250e-01 - 11 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 2.8750e-01 - 12 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.1250e-01 - 13 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.3750e-01 - 14 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.6250e-01 - 15 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.8750e-01 - 16 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 4.1250e-01 - 17 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 4.3750e-01 - 18 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 4.6250e-01 - 19 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 4.8750e-01 - 20 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 5.1250e-01 - 21 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 5.3750e-01 - 22 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 5.6250e-01 - 23 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 5.8750e-01 - 24 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.1250e-01 - 25 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.3750e-01 - 26 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.6250e-01 - 27 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.8750e-01 - 28 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 7.1250e-01 - 29 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 7.3750e-01 - 30 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 7.6250e-01 - 31 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 7.8750e-01 - 32 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.1250e-01 - 33 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.3750e-01 - 34 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.6250e-01 - 35 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.8750e-01 - 36 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 9.1250e-01 - 37 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 9.3750e-01 - 38 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 9.6250e-01 - 39 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 9.8750e-01 - 40 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.0125e+00 - 41 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.0375e+00 - 42 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.0625e+00 - 43 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.0875e+00 - 44 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.1125e+00 - 45 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.1375e+00 - 46 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.1625e+00 - 47 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.1875e+00 - 48 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.2125e+00 - 49 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.2375e+00 - 50 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.2625e+00 - 51 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.2875e+00 - 52 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.3125e+00 - 53 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.3375e+00 - 54 9.9998e-04 1.2000e-03 2.0002e-04 0.0000e+00 1.3625e+00 - 55 9.9993e-04 1.2000e-03 2.0007e-04 0.0000e+00 1.3875e+00 - 56 9.9969e-04 1.2000e-03 2.0031e-04 0.0000e+00 1.4125e+00 - 57 9.9860e-04 1.2000e-03 2.0140e-04 0.0000e+00 1.4375e+00 - 58 9.9376e-04 1.2000e-03 2.0624e-04 0.0000e+00 1.4625e+00 - 59 9.7266e-04 1.2000e-03 2.2734e-04 0.0000e+00 1.4875e+00 - 60 8.8947e-04 1.2000e-03 3.1053e-04 0.0000e+00 1.5125e+00 - 61 6.5396e-04 1.2000e-03 5.4604e-04 0.0000e+00 1.5375e+00 - 62 3.1876e-04 1.2000e-03 8.8124e-04 0.0000e+00 1.5625e+00 - 63 1.0663e-04 1.2000e-03 1.0934e-03 0.0000e+00 1.5875e+00 - 64 2.9829e-05 1.2000e-03 1.1702e-03 0.0000e+00 1.6125e+00 - 65 7.8763e-06 1.2000e-03 1.1921e-03 1.2216e-27 1.6375e+00 - 66 2.0460e-06 1.2000e-03 1.1980e-03 1.8112e-25 1.6625e+00 - 67 5.2878e-07 1.2000e-03 1.1995e-03 2.6557e-23 1.6875e+00 - 68 1.3629e-07 1.2000e-03 1.1999e-03 3.9376e-21 1.7125e+00 - 69 3.5021e-08 1.2000e-03 1.2000e-03 5.8912e-19 1.7375e+00 - 70 8.9558e-09 1.2000e-03 1.2000e-03 8.8181e-17 1.7625e+00 - 71 2.2719e-09 1.2000e-03 1.2000e-03 1.3080e-14 1.7875e+00 - 72 5.6835e-10 1.2000e-03 1.2000e-03 1.9126e-12 1.8125e+00 - 73 1.3869e-10 1.2000e-03 1.2000e-03 2.7576e-10 1.8375e+00 - 74 3.2281e-11 1.2000e-03 1.1999e-03 3.9374e-08 1.8625e+00 - 75 6.7673e-12 1.2000e-03 1.1890e-03 5.4946e-06 1.8875e+00 - 76 8.0510e-13 1.2000e-03 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1.199976707113e-003 4.584400903362e-006 5.975419539459e-004 2.387500000000e+000 + 96 2.627259384113e-007 1.199981336185e-003 3.673012801159e-006 5.980321306302e-004 2.412500000000e+000 + 97 2.081138742758e-007 1.199985054462e-003 2.944235273407e-006 5.984238254261e-004 2.437500000000e+000 + 98 1.648621675745e-007 1.199988039067e-003 2.361099114094e-006 5.987370193592e-004 2.462500000000e+000 + 99 1.306040136021e-007 1.199990433149e-003 1.894222567902e-006 5.989875867092e-004 2.487500000000e+000 + 100 1.034670313119e-007 1.199992352295e-003 1.520225705677e-006 5.991881536315e-004 2.512500000000e+000 diff --git a/ex12 b/ex12 index 61b15d8e..eea676de 100644 --- a/ex12 +++ b/ex12 @@ -1,45 +1,55 @@ TITLE Example 12.--Advective and diffusive transport of heat and solutes. - Constant boundary condition at one end, closed at other. - The problem is designed so that temperature should equal Na-conc - (in mmol/kgw) after diffusion. -EXCHANGE_SPECIES - Na+ + X- = NaX - log_k 0.0 - -gamma 4.0 0.075 - H+ + X- = HX - log_k -99. - -gamma 9.0 0.0 - K+ + X- = KX - log_k 0.0 - -gamma 3.5 0.015 + Two different boundary conditions at column ends. + After diffusion temperature should equal Na-conc in mmol/l. SOLUTION 0 24.0 mM KNO3 units mol/kgw - temp 0 # Incoming solution 0C + temp 0 # Incoming solution 0C pH 7.0 pe 12.0 O2(g) -0.67 K 24.e-3 N(5) 24.e-3 -SOLUTION 1-20 0.001 mM KCl +SOLUTION 1-60 0.001 mM KCl units mol/kgw temp 25 # Column is at 25C pH 7.0 pe 12.0 O2(g) -0.67 K 1e-6 Cl 1e-6 -EXCHANGE 1-20 +EXCHANGE_SPECIES + Na+ + X- = NaX + log_k 0.0 + -gamma 4.0 0.075 + + H+ + X- = HX + log_k -99. + -gamma 9.0 0.0 + + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 +EXCHANGE 1-60 KX 0.048 -TRANSPORT # Make column temperature 0C, displace Cl - -cells 20 - -shifts 19 - -flow_d forward - -bcon flux flux - -length 1.0 - -disp 0.0 # No dispersion - -diffc 0.0 # No diffusion - -thermal_diffusion 1.0 # No retardation for heat PRINT -reset false - -echo true + -selected_output false +SELECTED_OUTPUT + -file ex12.sel + -reset false + -dist true + -high_precision true + -temp true +USER_PUNCH + -head Na_mmol K_mmol Cl_mmol + 10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000 +TRANSPORT # Make column temperature 0C, displace Cl + -cells 60 + -shifts 60 + -flow_direction forward + -boundary_conditions flux flux + -lengths 0.333333 + -dispersivities 0.0 # No dispersion + -diffusion_coefficient 0.0 # No diffusion + -thermal_diffusion 1.0 # No retardation for heat END SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet units mol/kgw @@ -48,31 +58,55 @@ SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet pe 12.0 O2(g) -0.67 Na 24.e-3 Cl 24.e-3 -SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond) +SOLUTION 58-60 Same as soln 0 in cell 20 at closed column end (second type boundary cond) units mol/kgw temp 24 pH 7.0 pe 12.0 O2(g) -0.67 Na 24.e-3 Cl 24.e-3 -EXCHANGE 20 - NaX 0.048 -TRANSPORT # Diffuse 24C, NaCl solution from column end +EXCHANGE 58-60 + NaX 0.048 +PRINT + -selected_output true +TRANSPORT # Diffuse 24C, NaCl solution from column end -shifts 1 - -flow_d diffusion - -bcon constant closed - -thermal_diffusion 3.0 # heat is retarded equal to Na - -diffc 0.3e-9 # m^2/s - -timest 1.0e+10 # 317 years, 19 substeps will be used -SELECTED_OUTPUT - -file ex12.sel - -high_precision true - -reset false - -dist true - -temp true -USER_PUNCH - -head Na_mmol K_mmol Cl_mmol - 10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000 -END - - + -flow_direction diffusion + -boundary_conditions constant closed + -thermal_diffusion 3.0 # heat is retarded equal to Na + -diffusion_coefficient 0.3e-9 # m^2/s + -time_step 1.0e+10 # 317 years give 19 mixes +USER_GRAPH Example 12 + -headings Na Cl Temp Analytical + -chart_title "Diffusion of Solutes and Heat" + -axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER", "DEGREES CELCIUS" + -axis_scale x_axis 0 20 + -axis_scale y_axis 0 25 + -axis_scale sy_axis 0 25 + -initial_solutions false + -plot_concentration_vs x + -start + 10 x = DIST + 20 PLOT_XY x, TOT("Na")*1000, symbol = Plus + 30 PLOT_XY x, TOT("Cl")*1000, symbol = Plus + 40 PLOT_XY x, TC, symbol = XCross, color = Magenta, symbol_size = 8, y-axis 2 + 50 if (x > 10 OR SIM_TIME <= 0) THEN END + 60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911 + 70 READ a1, a2, a3, a4, a5, a6 +# Calculate and plot Cl analytical... + 80 z = x / (2 * SQRT(3e-10 * SIM_TIME / 1.0)) + 90 GOSUB 2000 + 100 PLOT_XY x, 24 * erfc, color = Blue, symbol = Circle, symbol_size = 10,\ + line_width = 0 +# Calculate and plot 3 times retarded Na and temperature analytical... + 110 z = z * SQRT(3.0) + 120 GOSUB 2000 + 130 PLOT_XY x, 24 * erfc, color = Blue, symbol = Circle, symbol_size = 10,\ + line_width = 0 + 140 END + 2000 REM calculate erfc... + 2050 b = 1 / (1 + a6 * z) + 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) + 2080 RETURN + -end +END \ No newline at end of file diff --git a/ex12.out b/ex12.out index 23ea2a17..6560b8e2 100644 --- a/ex12.out +++ b/ex12.out @@ -20,79 +20,35 @@ Reading input data for simulation 1. ------------------------------------ TITLE Example 12.--Advective and diffusive transport of heat and solutes. - Constant boundary condition at one end, closed at other. - The problem is designed so that temperature should equal Na-conc - (in mmol/kgw) after diffusion. - EXCHANGE_SPECIES - Na+ + X- = NaX - log_k 0.0 - gamma 4.0 0.075 - H+ + X- = HX - log_k -99. - gamma 9.0 0.0 - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 + Two different boundary conditions at column ends. + After diffusion temperature should equal Na-conc in mmol/l. SOLUTION 0 24.0 mM KNO3 units mol/kgw - temp 0 # Incoming solution 0C + temp 0 # Incoming solution 0C pH 7.0 pe 12.0 O2(g) -0.67 K 24.e-3 N(5) 24.e-3 - SOLUTION 1-20 0.001 mM KCl + SOLUTION 1-60 0.001 mM KCl units mol/kgw temp 25 # Column is at 25C pH 7.0 pe 12.0 O2(g) -0.67 K 1e-6 Cl 1e-6 - EXCHANGE 1-20 + EXCHANGE_SPECIES + Na+ + X- = NaX + log_k 0.0 + gamma 4.0 0.075 + H+ + X- = HX + log_k -99. + gamma 9.0 0.0 + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-60 KX 0.048 - TRANSPORT # Make column temperature 0C, displace Cl - cells 20 - shifts 19 - flow_direction forward - bcond flux flux - length 1.0 - disp 0.0 # No dispersion - diffc 0.0 # No diffusion - thermal_diffusion 1.0 # No retardation for heat PRINT -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. reset false - END - SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet - units mol/kgw - temp 24 - pH 7.0 - pe 12.0 O2(g) -0.67 - Na 24.e-3 - Cl 24.e-3 - SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond) - units mol/kgw - temp 24 - pH 7.0 - pe 12.0 O2(g) -0.67 - Na 24.e-3 - Cl 24.e-3 - EXCHANGE 20 - NaX 0.048 - TRANSPORT # Diffuse 24C, NaCl solution from column end - shifts 1 - flow_direction diffusion - bcond constant closed - thermal_diffusion 3.0 # heat is retarded equal to Na - diffc 0.3e-9 # m^2/s - timest 1.0e+10 # 317 years, 19 substeps will be used - SELECTED_OUTPUT - file ex12.sel - high_precision true - reset false - distance true - temperature true - USER_PUNCH - heading Na_mmol K_mmol Cl_mmol - 10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000 - END +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60. diff --git a/ex12.sel b/ex12.sel index bdff5440..52950ed9 100644 --- a/ex12.sel +++ b/ex12.sel @@ -1,44 +1,124 @@ dist_x temp Na_mmol K_mmol Cl_mmol - -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 1.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 2.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 3.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 4.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 5.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 6.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 7.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 8.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 9.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 10.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 11.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 12.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 13.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 14.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 15.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 16.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 17.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00 - 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0.5 1.686181418415e+01 1.686181416183e+01 7.138185829954e+00 2.011377529332e+01 - 1.5 6.421492325960e+00 6.421492342605e+00 1.757850764419e+01 1.294968671951e+01 - 2.5 1.759908541854e+00 1.759908557217e+00 2.224009143310e+01 7.342808261321e+00 - 3.5 3.571924631562e-01 3.571924666813e-01 2.364280752814e+01 3.623408283684e+00 - 4.5 5.490209781370e-02 5.490209803284e-02 2.394509789975e+01 1.538555967129e+00 - 5.5 6.484238380348e-03 6.484238322321e-03 2.399351576096e+01 5.556625533113e-01 - 6.5 5.926340095484e-04 5.926339925242e-04 2.399940736589e+01 1.684990632469e-01 - 7.5 4.190926756604e-05 4.190926525098e-05 2.399995809081e+01 4.224784404205e-02 - 8.5 2.276345750780e-06 2.276345548544e-06 2.399999772378e+01 8.664946370896e-03 - 9.5 1.396593677778e-07 1.396593266669e-07 2.399999986047e+01 2.055609847093e-03 - 10.5 1.138869021831e-06 1.138868368162e-06 2.399999886126e+01 4.374443607427e-03 - 11.5 2.090811414205e-05 2.090810331640e-05 2.399997909200e+01 2.044715368548e-02 - 12.5 2.951795282278e-04 2.951793938632e-04 2.399970482062e+01 7.995922685941e-02 - 13.5 3.221164570742e-03 3.221163321493e-03 2.399677883642e+01 2.567109777341e-01 - 14.5 2.715473190226e-02 2.715472330369e-02 2.397284527578e+01 6.850286499844e-01 - 15.5 1.753541123879e-01 1.753540697298e-01 2.382464592813e+01 1.533872870596e+00 - 16.5 8.525032220200e-01 8.525030769816e-01 2.314749691920e+01 2.902126148041e+00 - 17.5 3.032149931402e+00 3.032149625514e+00 2.096785036949e+01 4.663139220104e+00 - 18.5 7.550952821146e+00 7.550952502688e+00 1.644904749357e+01 6.385483516941e+00 - 19.5 1.235834674495e+01 1.235834658501e+01 1.164165341481e+01 7.468268986482e+00 + -99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 + -99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 + -99 2.400000000000e+001 2.400000000000e+001 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2.983966658034e+000 2.983966727069e+000 2.101603326175e+001 9.031344427837e+000 + 2.5 1.835677067050e+000 1.835677125017e+000 2.216432286524e+001 7.375229710947e+000 + 2.83333 1.078314727713e+000 1.078314771866e+000 2.292168521994e+001 5.933476222868e+000 + 3.16666 6.047305557783e-001 6.047305866560e-001 2.339526940664e+001 4.701379781834e+000 + 3.5 3.237709470080e-001 3.237709670136e-001 2.367622902763e+001 3.667800399962e+000 + 3.83333 1.655104664086e-001 1.655104784988e-001 2.383448951733e+001 2.816701882849e+000 + 4.16666 8.080257204240e-002 8.080257889296e-002 2.391919741792e+001 2.128773573948e+000 + 4.5 3.768568646672e-002 3.768569012054e-002 2.396231430751e+001 1.582986272156e+000 + 4.83333 1.679767756894e-002 1.679767940908e-002 2.398320231887e+001 1.157966472264e+000 + 5.16666 7.158752063679e-003 7.158752941003e-003 2.399284124583e+001 8.331126368309e-001 + 5.49999 2.918449214332e-003 2.918449611132e-003 2.399708154953e+001 5.894176946331e-001 + 5.83333 1.138722696040e-003 1.138722866585e-003 2.399886127655e+001 4.099979928619e-001 + 6.16666 4.254688736287e-004 4.254689433885e-004 2.399957453067e+001 2.803568840121e-001 + 6.49999 1.523139982618e-004 1.523140254535e-004 2.399984768573e+001 1.884293356562e-001 + 6.83333 5.227267557720e-005 5.227268568918e-005 2.399994772716e+001 1.244625136570e-001 + 7.16666 1.720732480116e-005 1.720732839255e-005 2.399998279259e+001 8.078763518360e-002 + 7.49999 5.436192373459e-006 5.436193592827e-006 2.399999456377e+001 5.153271367650e-002 + 7.83333 1.649130959657e-006 1.649131355792e-006 2.399999835086e+001 3.231654723609e-002 + 8.16666 4.806491381349e-007 4.806492613754e-007 2.399999951936e+001 1.995365519783e-002 + 8.49999 1.346725366297e-007 1.346725733799e-007 2.399999986535e+001 1.218958904149e-002 + 8.83332 3.634765898121e-008 3.634766951239e-008 2.399999996368e+001 7.477287155035e-003 + 9.16666 9.688623034758e-009 9.688626015705e-009 2.399999999035e+001 4.798487469940e-003 + 9.49999 3.521368975345e-009 3.521370119087e-009 2.399999999651e+001 3.529761276507e-003 + 9.83332 5.266906600210e-009 5.266908249078e-009 2.399999999477e+001 3.350250040820e-003 + 10.1667 1.826871464229e-008 1.826871999928e-008 2.399999998177e+001 4.187235208032e-003 + 10.5 6.734356349056e-008 6.734358208535e-008 2.399999993269e+001 6.195716013759e-003 + 10.8333 2.402639314420e-007 2.402639938261e-007 2.399999975976e+001 9.768664012937e-003 + 11.1667 8.242843018529e-007 8.242845025552e-007 2.399999917573e+001 1.557505013537e-002 + 11.5 2.716922549622e-006 2.716923168042e-006 2.399999728308e+001 2.462264894639e-002 + 11.8333 8.598959192629e-006 8.598961016095e-006 2.399999140102e+001 3.834165440477e-002 + 12.1667 2.611819663843e-005 2.611820177908e-005 2.399997388175e+001 5.868305693655e-002 + 12.5 7.608967015818e-005 7.608968400155e-005 2.399992391022e+001 8.822247450113e-002 + 12.8333 2.124941138159e-004 2.124941493905e-004 2.399978750569e+001 1.302558794731e-001 + 13.1667 5.685367828663e-004 5.685368700124e-004 2.399943146288e+001 1.888688939341e-001 + 13.5 1.456506511045e-003 1.456506714311e-003 2.399854349291e+001 2.689568433455e-001 + 13.8333 3.570772369452e-003 3.570772820314e-003 2.399642922664e+001 3.761696764507e-001 + 14.1667 8.372702446682e-003 8.372703396368e-003 2.399162729585e+001 5.167554989999e-001 + 14.5 1.876668623423e-002 1.876668813093e-002 2.398123331084e+001 6.972801618707e-001 + 14.8333 4.018855158439e-002 4.018855516968e-002 2.395981144346e+001 9.242091443397e-001 + 15.1667 8.218587185627e-002 8.218587825846e-002 2.391781411995e+001 1.203352315084e+000 + 15.5 1.604262488969e-001 1.604262596736e-001 2.383957373807e+001 1.539191520810e+000 + 15.8333 2.987859018573e-001 2.987859189194e-001 2.370121407830e+001 1.934133647615e+000 + 16.1667 5.307585250720e-001 5.307585504220e-001 2.346924144625e+001 2.387754908522e+000 + 16.5 8.989956902916e-001 8.989957255682e-001 2.310100427056e+001 2.896121734271e+000 + 16.8333 1.451582042996e+000 1.451582088933e+000 2.254841790671e+001 3.451285434110e+000 + 17.1666 2.233972730862e+000 2.233972786914e+000 2.176602720837e+001 4.041047732573e+000 + 17.5 3.276610346604e+000 3.276610411034e+000 2.072338958408e+001 4.649079608393e+000 + 17.8333 4.580032365347e+000 4.580032435936e+000 1.941996755929e+001 5.255445898777e+000 + 18.1666 6.101263069883e+000 6.101263144995e+000 1.789873685066e+001 5.837544906652e+000 + 18.5 7.746550873541e+000 7.746550952900e+000 1.625344904349e+001 6.371420572414e+000 + 18.8333 9.375124349924e+000 9.375124434474e+000 1.462487556287e+001 6.833351769802e+000 + 19.1666 1.081616435699e+001 1.081616444777e+001 1.318383555060e+001 7.201577340350e+000 + 19.5 1.189711477283e+001 1.189711486958e+001 1.210288512967e+001 7.457984760744e+000 + 19.8333 1.247718192302e+001 1.247718202349e+001 1.152281797625e+001 7.589581188921e+000 diff --git a/ex12a b/ex12a index 59538c0d..4988da0f 100644 --- a/ex12a +++ b/ex12a @@ -42,47 +42,49 @@ SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundar EXCHANGE 20 NaX 0.048 PRINT - -reset false - -echo true + -reset false + -echo_input true +COPY solution 20 58-60 # for 60-cell model +COPY exchange 20 58-60 # for 60-cell model END # # 20-cell model, transport # -TRANSPORT # Diffuse 24C, NaCl solution from column end +TRANSPORT # Diffuse 24C, NaCl solution from column ends -cells 20 - -shifts 1 - -flow_d diffusion - -bcon constant closed - -length 1.0 - -thermal_diffusion 3.0 # Heat is retarded equal to Na - -disp 0.0 # No dispersion - -diffc 0.3e-9 # m^2/s - -timest 1.0e+10 # 317 years, 19 substeps will be used + -shifts 1 + -flow_direction diffusion + -boundary_conditions constant closed + -lengths 1.0 + -thermal_diffusion 3.0 # Heat is retarded equal to Na + -dispersivities 0.0 # No dispersion + -diffusion_coefficient 0.3e-9 # m^2/s + -time_step 1.0e+10 # 317 years, 19 substeps will be used SELECTED_OUTPUT - -file ex12a.sel - -high_precision true - -reset false - -dist true - -temp true + -file ex12a.sel + -high_precision true + -reset false + -distance true + -temperature true USER_PUNCH - -head Na_mmol K_mmol Cl_mmol Cl-analytic Na_analytic + -head Na_mmol K_mmol Cl_mmol error_Cl error_Na 10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000 # # Calculate deviation from analytical solution for Cl and Na # - 20 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429 - 30 x = DIST - 40 if (x > 8.5 OR SIM_TIME <= 0) THEN END - 50 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END - 60 READ a1, a2, a3, a4, a5 + 20 x = DIST + 30 if (x > 8.5 OR SIM_TIME <= 0) THEN END + 40 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END + 50 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911 + 60 READ a1, a2, a3, a4, a5, a6 70 REM calculate error in Cl - 80 Arg = x / (2*SQRT(3e-10 * SIM_TIME / 1.0)) - 90 e = 1/(1 + 0.3275911 * Arg) - 100 erfc_Cl = (e*(a1+e*(a2+e*(a3+e*(a4+e*a5)))))*EXP(-Arg*Arg); - 110 REM calculate error in Na - 120 Arg = x / (2*SQRT(3e-10 * SIM_TIME / 3.0)) - 130 e = 1/(1 + 0.3275911 * Arg) - 140 erfc_Na = (e*(a1+e*(a2+e*(a3+e*(a4+e*a5)))))*EXP(-Arg*Arg); + 80 z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0)) + 90 GOSUB 2000 # erfc(z)... + 100 erfc_Cl = erfc + 110 REM calculate error in Na, 3 times retarded + 120 z = z * SQRT(3.0) + 130 GOSUB 2000 # erfc(z)... + 140 erfc_Na = erfc 150 REM punch results 160 error_Cl = 0.024 * erfc_Cl - TOT("Cl") 170 error_Na = 0.024 * erfc_Na - TOT("Na") @@ -92,58 +94,36 @@ USER_PUNCH 210 PUT(error_Cl, SIM_NO, j, 1) 220 PUT(error_Na, SIM_NO, j, 2) 500 END + 2000 REM calculate erfc... + 2050 b = 1 / (1 + a6 * z) + 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) + 2080 RETURN + END # -# 60-cell model, initial conditions +# 60-cell model, initial conditions, when not copied from 20-cell model # SELECTED_OUTPUT -user_punch false -SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet - units mol/kgw - temp 24 - pH 7.0 - pe 12.0 O2(g) -0.67 - Na 24.e-3 - Cl 24.e-3 -SOLUTION 1-59 24.0 mM KNO3 +SOLUTION 1-57 24.0 mM KNO3 units mol/kgw temp 0 # Incoming solution 0C pH 7.0 pe 12.0 O2(g) -0.67 K 24.e-3 N(5) 24.e-3 -EXCHANGE 1-59 +EXCHANGE 1-57 KX 0.048 -SOLUTION 60 Same as soln 0 in cell 60 at closed column end (second type boundary cond) - units mol/kgw - temp 24 - pH 7.0 - pe 12.0 O2(g) -0.67 - Na 24.e-3 - Cl 24.e-3 -EXCHANGE 60 - NaX 0.048 END # # 60-cell model, transport # -TRANSPORT # Diffuse 24C, NaCl solution from column end - -cells 60 - -shifts 1 - -flow_d diffusion - -bcon constant closed - -thermal_diffusion 3.0 # Heat is retarded equal to Na - -disp 0.0 # No dispersion - -diffc 0.3e-9 # m^2/s - -length .33333333333333333 - -timest 1.0e+10 # 317 years - -punch_cell 1-60 +TRANSPORT # no need to redefine parameters that don't change from 20 cell model + -cells 60 + -lengths 0.33333333333333333 + -punch_cells 1-60 SELECTED_OUTPUT - -high_precision true - -user_punch true - -reset false - -dist true - -temp true + -user_punch true END # # Print comparison with analytical solution for @@ -152,8 +132,8 @@ END SOLUTION # Initial solution calculation for pure water # A calculation is needed to invoke USER_PRINT PRINT - -reset false # Initial solution calculation not printed - -echo true + -reset false # Initial solution calculation not printed + -echo_input true -user_print true SELECTED_OUTPUT -high_precision false # Controls precision for USER_PRINT too. diff --git a/ex12a.out b/ex12a.out index 0af1d503..938eb03c 100644 --- a/ex12a.out +++ b/ex12a.out @@ -60,42 +60,44 @@ Reading input data for simulation 1. EXCHANGE 20 NaX 0.048 PRINT - reset false + reset false + COPY solution 20 58-60 # for 60-cell model + COPY exchange 20 58-60 # for 60-cell model END - TRANSPORT # Diffuse 24C, NaCl solution from column end + TRANSPORT # Diffuse 24C, NaCl solution from column ends cells 20 - shifts 1 + shifts 1 flow_direction diffusion - bcond constant closed - length 1.0 - thermal_diffusion 3.0 # Heat is retarded equal to Na - disp 0.0 # No dispersion - diffc 0.3e-9 # m^2/s - timest 1.0e+10 # 317 years, 19 substeps will be used + boundary_conditions constant closed + lengths 1.0 + thermal_diffusion 3.0 # Heat is retarded equal to Na + dispersivities 0.0 # No dispersion + diffusion_coefficient 0.3e-9 # m^2/s + time_step 1.0e+10 # 317 years, 19 substeps will be used SELECTED_OUTPUT WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - file ex12a.sel - high_precision true - reset false - distance true + file ex12a.sel + high_precision true + reset false + distance true temperature true USER_PUNCH - heading Na_mmol K_mmol Cl_mmol Cl-analytic Na_analytic + heading Na_mmol K_mmol Cl_mmol error_Cl error_Na 10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000 - 20 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429 - 30 x = DIST - 40 if (x > 8.5 OR SIM_TIME <= 0) THEN END - 50 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END - 60 READ a1, a2, a3, a4, a5 + 20 x = DIST + 30 if (x > 8.5 OR SIM_TIME <= 0) THEN END + 40 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END + 50 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911 + 60 READ a1, a2, a3, a4, a5, a6 70 REM calculate error in Cl - 80 Arg = x / (2*SQRT(3e-10 * SIM_TIME / 1.0)) - 90 e = 1/(1 + 0.3275911 * Arg) - 100 erfc_Cl = (e*(a1+e*(a2+e*(a3+e*(a4+e*a5)))))*EXP(-Arg*Arg) - 110 REM calculate error in Na - 120 Arg = x / (2*SQRT(3e-10 * SIM_TIME / 3.0)) - 130 e = 1/(1 + 0.3275911 * Arg) - 140 erfc_Na = (e*(a1+e*(a2+e*(a3+e*(a4+e*a5)))))*EXP(-Arg*Arg) + 80 z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0)) + 90 GOSUB 2000 # erfc(z)... + 100 erfc_Cl = erfc + 110 REM calculate error in Na, 3 times retarded + 120 z = z * SQRT(3.0) + 130 GOSUB 2000 # erfc(z)... + 140 erfc_Na = erfc 150 REM punch results 160 error_Cl = 0.024 * erfc_Cl - TOT("Cl") 170 error_Na = 0.024 * erfc_Na - TOT("Na") @@ -105,58 +107,35 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. 210 PUT(error_Cl, SIM_NO, j, 1) 220 PUT(error_Na, SIM_NO, j, 2) 500 END + 2000 REM calculate erfc... + 2050 b = 1 / (1 + a6 * z) + 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) + 2080 RETURN END SELECTED_OUTPUT user_punch false - SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet - units mol/kgw - temp 24 - pH 7.0 - pe 12.0 O2(g) -0.67 - Na 24.e-3 - Cl 24.e-3 - SOLUTION 1-59 24.0 mM KNO3 + SOLUTION 1-57 24.0 mM KNO3 units mol/kgw temp 0 # Incoming solution 0C pH 7.0 pe 12.0 O2(g) -0.67 K 24.e-3 N(5) 24.e-3 - EXCHANGE 1-59 + EXCHANGE 1-57 KX 0.048 - SOLUTION 60 Same as soln 0 in cell 60 at closed column end (second type boundary cond) - units mol/kgw - temp 24 - pH 7.0 - pe 12.0 O2(g) -0.67 - Na 24.e-3 - Cl 24.e-3 - EXCHANGE 60 - NaX 0.048 END - TRANSPORT # Diffuse 24C, NaCl solution from column end - cells 60 - shifts 1 - flow_direction diffusion - bcond constant closed - thermal_diffusion 3.0 # Heat is retarded equal to Na - disp 0.0 # No dispersion - diffc 0.3e-9 # m^2/s - length .33333333333333333 - timest 1.0e+10 # 317 years - punch_cells 1-60 + TRANSPORT # no need to redefine parameters that don't change from 20 cell model + cells 60 + lengths 0.33333333333333333 + punch_cells 1-60 SELECTED_OUTPUT WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60. - high_precision true - user_punch true - reset false - distance true - temperature true +WARNING: No dispersivities were read; disp = 0 assumed. + user_punch true END SOLUTION # Initial solution calculation for pure water PRINT - reset false # Initial solution calculation not printed + reset false # Initial solution calculation not printed user_print true SELECTED_OUTPUT high_precision false # Controls precision for USER_PRINT too. @@ -175,13 +154,13 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60. ------------------------- ------------------------- Distance 20-cell 60-cell 20-cell 60-cell - 5.0000e-01 4.3817e-06 9.0009e-08 5.0636e-04 3.9397e-05 - 1.5000e+00 1.7304e-05 1.0407e-06 5.1077e-04 5.5286e-05 - 2.5000e+00 3.5613e-05 3.2028e-06 9.0486e-05 1.4725e-05 - 3.5000e+00 4.9599e-05 5.2170e-06 -3.7312e-05 -3.8884e-06 - 4.5000e+00 5.0063e-05 5.6394e-06 -1.9794e-05 -2.5770e-06 - 5.5000e+00 3.8208e-05 4.4562e-06 -4.0684e-06 -5.0254e-07 - 6.5000e+00 2.2627e-05 2.7007e-06 -4.8926e-07 -4.8938e-08 - 7.5000e+00 1.0547e-05 1.2850e-06 -3.9174e-08 -2.7009e-09 - 8.5000e+00 3.8231e-06 4.5302e-07 -2.2318e-09 -9.0081e-11 + 5.0000e-001 4.3817e-006 9.0009e-008 5.0636e-004 3.9397e-005 + 1.5000e+000 1.7304e-005 1.0407e-006 5.1077e-004 5.5286e-005 + 2.5000e+000 3.5613e-005 3.2028e-006 9.0486e-005 1.4725e-005 + 3.5000e+000 4.9599e-005 5.2170e-006 -3.7312e-005 -3.8884e-006 + 4.5000e+000 5.0063e-005 5.6393e-006 -1.9794e-005 -2.5770e-006 + 5.5000e+000 3.8208e-005 4.4560e-006 -4.0684e-006 -5.0254e-007 + 6.5000e+000 2.2627e-005 2.6979e-006 -4.8926e-007 -4.8938e-008 + 7.5000e+000 1.0547e-005 1.2626e-006 -3.9174e-008 -2.7009e-009 + 8.5000e+000 3.8231e-006 2.9867e-007 -2.2318e-009 -9.0095e-011 diff --git a/ex12a.sel b/ex12a.sel index 3c1245fa..fa51f4dd 100644 --- a/ex12a.sel +++ b/ex12a.sel @@ -1,169 +1,167 @@ - dist_x temp Na_mmol K_mmol Cl_mmol Cl-analytic Na_analytic - 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 3.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 4.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 5.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 6.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 7.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 8.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 9.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 10.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 11.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 12.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 13.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 14.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 15.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 16.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0.5 1.686181418415e+01 1.686181419284e+01 7.138185798942e+00 2.011377529332e+01 4.381717721796e-06 5.063555346725e-04 - 1.5 6.421492325960e+00 6.421492401968e+00 1.757850758483e+01 1.294968671951e+01 1.730376465524e-05 5.107739267527e-04 - 2.5 1.759908541854e+00 1.759908596888e+00 2.224009139343e+01 7.342808261321e+00 3.561257289983e-05 9.048612448175e-05 - 3.5 3.571924631562e-01 3.571924817828e-01 2.364280751303e+01 3.623408283684e+00 4.959925523712e-05 -3.731213350981e-05 - 4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596727e-05 -1.979378199420e-05 - 5.5 6.484238380348e-03 6.484238983036e-03 2.399351576029e+01 5.556625533113e-01 3.820767165714e-05 -4.068366980652e-06 - 6.5 5.926340095484e-04 5.926340766454e-04 2.399940736579e+01 1.684990632469e-01 2.262672987200e-05 -4.892608394201e-07 - 7.5 4.190926756604e-05 4.190927316647e-05 2.399995809079e+01 4.224784404205e-02 1.054699173423e-05 -3.917411153371e-08 - 8.5 2.276345750780e-06 2.276346101869e-06 2.399999772377e+01 8.664946370896e-03 3.823149392506e-06 -2.231772077920e-09 - 9.5 1.396593677778e-07 1.396593921610e-07 2.399999986047e+01 2.055609847093e-03 - 10.5 1.138869021831e-06 1.138869196843e-06 2.399999886125e+01 4.374443607427e-03 - 11.5 2.090811414205e-05 2.090811693116e-05 2.399997909198e+01 2.044715368548e-02 - 12.5 2.951795282278e-04 2.951795617165e-04 2.399970482045e+01 7.995922685941e-02 - 13.5 3.221164570742e-03 3.221164872776e-03 2.399677883486e+01 2.567109777341e-01 - 14.5 2.715473190226e-02 2.715473392144e-02 2.397284526516e+01 6.850286499844e-01 - 15.5 1.753541123879e-01 1.753541220808e-01 2.382464587577e+01 1.533872870596e+00 - 16.5 8.525032220200e-01 8.525032534630e-01 2.314749674272e+01 2.902126148041e+00 - 17.5 3.032149931402e+00 3.032149994217e+00 2.096785000079e+01 4.663139220104e+00 - 18.5 7.550952821146e+00 7.550952899111e+00 1.644904709715e+01 6.385483516941e+00 - 19.5 1.235834674495e+01 1.235834684370e+01 1.164165315612e+01 7.468268986482e+00 + dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na + 0.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 1.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 2.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 3.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 4.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 5.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 6.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 7.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 8.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 9.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 10.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 11.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 12.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 13.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 14.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 15.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 16.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 17.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 18.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 + 0.5 1.686181418415e+001 1.686181419284e+001 7.138185798942e+000 2.011377529332e+001 4.381717721817e-006 5.063555346725e-004 + 1.5 6.421492325960e+000 6.421492401968e+000 1.757850758483e+001 1.294968671951e+001 1.730376465524e-005 5.107739267527e-004 + 2.5 1.759908541854e+000 1.759908596888e+000 2.224009139343e+001 7.342808261321e+000 3.561257289983e-005 9.048612448175e-005 + 3.5 3.571924631562e-001 3.571924817828e-001 2.364280751303e+001 3.623408283684e+000 4.959925523712e-005 -3.731213350981e-005 + 4.5 5.490209781370e-002 5.490210180420e-002 2.394509789598e+001 1.538555967129e+000 5.006313596727e-005 -1.979378199420e-005 + 5.5 6.484238380348e-003 6.484238983036e-003 2.399351576029e+001 5.556625533113e-001 3.820767165714e-005 -4.068366980652e-006 + 6.5 5.926340095484e-004 5.926340766454e-004 2.399940736579e+001 1.684990632469e-001 2.262672987200e-005 -4.892608394201e-007 + 7.5 4.190926756604e-005 4.190927316647e-005 2.399995809079e+001 4.224784404205e-002 1.054699173423e-005 -3.917411153371e-008 + 8.5 2.276345750780e-006 2.276346101869e-006 2.399999772377e+001 8.664946370896e-003 3.823149392506e-006 -2.231772077920e-009 + 9.5 1.396593677778e-007 1.396593921610e-007 2.399999986047e+001 2.055609847093e-003 + 10.5 1.138869021831e-006 1.138869196843e-006 2.399999886125e+001 4.374443607427e-003 + 11.5 2.090811414205e-005 2.090811693116e-005 2.399997909198e+001 2.044715368548e-002 + 12.5 2.951795282278e-004 2.951795617165e-004 2.399970482045e+001 7.995922685941e-002 + 13.5 3.221164570742e-003 3.221164872776e-003 2.399677883486e+001 2.567109777341e-001 + 14.5 2.715473190226e-002 2.715473392144e-002 2.397284526516e+001 6.850286499844e-001 + 15.5 1.753541123879e-001 1.753541220808e-001 2.382464587577e+001 1.533872870596e+000 + 16.5 8.525032220200e-001 8.525032534630e-001 2.314749674272e+001 2.902126148041e+000 + 17.5 3.032149931402e+000 3.032149994217e+000 2.096785000079e+001 4.663139220104e+000 + 18.5 7.550952821146e+000 7.550952899111e+000 1.644904709715e+001 6.385483516941e+000 + 19.5 1.235834674495e+001 1.235834684370e+001 1.164165315612e+001 7.468268986482e+000 dist_x temp - -99 2.400000000000e+01 - -99 0.000000000000e+00 - -99 2.400000000000e+01 - -99 2.400000000000e+01 - dist_x temp Na_mmol K_mmol Cl_mmol Cl-analytic Na_analytic - 0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 1.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 1.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 1.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 2.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 2.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 2.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 3.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 3.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 3.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 4.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 4.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 4.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 5.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 5.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 5.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 6.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 6.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 6.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 7.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 7.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 7.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 8.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 8.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 8.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 9.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 9.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 9.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 10.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 10.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 10.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 11.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 11.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 11.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 12.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 12.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 12.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 13.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 13.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 13.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 14.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 14.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 - 14.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 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1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359621e-06 1.472462813059e-05 - 2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030595e+01 5.933464823535e+00 - 3.16667 6.047271172834e-01 6.047271481609e-01 2.339527284513e+01 4.701369002512e+00 - 3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543663e-06 -3.888438053037e-06 - 3.83333 1.655091653734e-01 1.655091774635e-01 2.383449081836e+01 2.816693047507e+00 - 4.16667 8.080184009388e-02 8.080184694438e-02 2.391919814987e+01 2.128765884991e+00 - 4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890133e-06 -2.576981223896e-06 - 4.83333 1.679748179371e-02 1.679748363383e-02 2.398320251464e+01 1.157961028529e+00 - 5.16667 7.158658672534e-03 7.158659549845e-03 2.399284133922e+01 8.331081560778e-01 - 5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120800e-06 -5.025353109461e-07 - 5.83333 1.138704483513e-03 1.138704654055e-03 2.399886129476e+01 4.099947290007e-01 - 6.16667 4.254614091981e-04 4.254614789565e-04 2.399957453813e+01 2.803535790355e-01 - 6.5 1.523110828875e-04 1.523111100786e-04 2.399984768864e+01 1.884251292312e-01 2.700663887621e-06 -4.893787285332e-08 - 6.83333 5.227158932778e-05 5.227159943951e-05 2.399994772825e+01 1.244558376472e-01 - 7.16667 1.720693829075e-05 1.720694188205e-05 2.399998279298e+01 8.077556918093e-02 - 7.5 5.436060808742e-06 5.436062028076e-06 2.399999456390e+01 5.150981286307e-02 1.285022913219e-06 -2.700900395319e-09 - 7.83333 1.649087567417e-06 1.649087963539e-06 2.399999835090e+01 3.227276557119e-02 - 8.16667 4.806328011003e-07 4.806329243356e-07 2.399999951938e+01 1.987075437176e-02 - 8.5 1.346545980534e-07 1.346546347972e-07 2.399999986537e+01 1.203507596490e-02 4.530197984976e-07 -9.008061084843e-11 - 8.83333 3.628418612942e-08 3.628419663777e-08 2.399999996375e+01 7.194421703709e-03 - 9.16667 9.420115605087e-09 9.420118494078e-09 2.399999999061e+01 4.290208467916e-03 - 9.5 2.409789753518e-09 2.409790536013e-09 2.399999999763e+01 2.633460429579e-03 - 9.83333 8.318493065839e-10 8.318495907157e-10 2.399999999921e+01 1.799170182453e-03 - 10.1667 1.239138622414e-09 1.239139029449e-09 2.399999999880e+01 1.552911248870e-03 - 10.5 4.450121249069e-09 4.450122620279e-09 2.399999999559e+01 1.804410616828e-03 - 10.8333 1.697307773631e-08 1.697308267054e-08 2.399999998306e+01 2.583364148394e-03 - 11.1667 6.262520065472e-08 6.262521780821e-08 2.399999993741e+01 4.033590225456e-03 - 11.5 2.221760110271e-07 2.221760682135e-07 2.399999977785e+01 6.422343300949e-03 - 11.8333 7.572168365738e-07 7.572170191791e-07 2.399999924281e+01 1.016200278611e-02 - 12.1667 2.477714073998e-06 2.477714631993e-06 2.399999752230e+01 1.584124624556e-02 - 12.5 7.778925375184e-06 7.778927005408e-06 2.399999222108e+01 2.426212581439e-02 - 12.8333 2.341776426203e-05 2.341776881131e-05 2.399997658222e+01 3.647820852624e-02 - 13.1667 6.755207229881e-05 6.755208441215e-05 2.399993244787e+01 5.382725013175e-02 - 13.5 1.865949099352e-04 1.865949406769e-04 2.399981340498e+01 7.795002257855e-02 - 13.8333 4.931967003130e-04 4.931967745828e-04 2.399950680310e+01 1.107853267574e-01 - 14.1667 1.246472753669e-03 1.246472924261e-03 2.399875352688e+01 1.545304347559e-01 - 14.5 3.009977094510e-03 3.009977466522e-03 2.399699002225e+01 2.115568175130e-01 - 14.8333 6.939537438586e-03 6.939538207637e-03 2.399306046140e+01 2.842735712027e-01 - 15.1667 1.526331935379e-02 1.526332085839e-02 2.398473667861e+01 3.749358095681e-01 - 15.5 3.200217915009e-02 3.200218193090e-02 2.396799781737e+01 4.854024361712e-01 - 15.8333 6.391193399667e-02 6.391193884266e-02 2.393608806026e+01 6.168566584837e-01 - 16.1667 1.214834631133e-01 1.214834710603e-01 2.387851652783e+01 7.695123116931e-01 - 16.5 2.196089759550e-01 2.196089881954e-01 2.378039101048e+01 9.423379783552e-01 - 16.8333 3.772704376914e-01 3.772704553669e-01 2.362272954311e+01 1.132837159798e+00 - 17.1667 6.154714589941e-01 6.154714828921e-01 2.338452851541e+01 1.336924520486e+00 - 17.5 9.528239860304e-01 9.528240162732e-01 2.304717598190e+01 1.548934044811e+00 - 17.8333 1.398887571630e+00 1.398887607499e+00 2.260111239061e+01 1.761784203671e+00 - 18.1667 1.946511170344e+00 1.946511210371e+00 2.205348878777e+01 1.967308461518e+00 - 18.5 2.565669345631e+00 2.565669387970e+00 2.143433061028e+01 2.156738468785e+00 - 18.8333 3.201925616708e+00 3.201925659659e+00 2.079807433877e+01 2.321305007457e+00 - 19.1667 3.781994216092e+00 3.781994258530e+00 2.021800574010e+01 2.452901809002e+00 - 19.5 4.226690935644e+00 4.226690977196e+00 1.977330902162e+01 2.544743405451e+00 - 19.8333 4.468507319433e+00 4.468507360365e+00 1.953149263856e+01 2.591943163049e+00 - dist_x temp Na_mmol K_mmol Cl_mmol Cl-analytic Na_analytic - -99 25.000 0.0000e+00 0.0000e+00 0.0000e+00 + -99 0.000000000000e+000 + -99 0.000000000000e+000 + dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na + 0.166667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 0.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 0.833333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 1.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 1.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 1.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 2.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 2.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 2.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 3.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 3.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 3.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 4.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 4.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 4.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 5.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 5.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 5.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 6.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 6.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 6.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 7.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 7.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 7.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 8.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 8.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 8.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 9.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 9.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 9.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 10.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 10.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 10.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 11.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 11.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 11.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 12.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 12.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 12.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 13.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 13.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 13.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 14.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 14.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 14.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 15.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 15.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 15.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 16.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 16.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 16.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 17.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 17.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 17.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 18.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 18.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 18.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 19.1667 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 + 19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 + 19.8333 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 + 0.166667 2.173421305916e+001 2.173421306343e+001 2.265786933713e+000 2.269804666237e+001 + 0.5 1.732877230198e+001 1.732877231885e+001 6.671227673617e+000 2.011806700231e+001 9.000873106221e-008 3.939740866209e-005 + 0.833333 1.328083118787e+001 1.328083122259e+001 1.071916876673e+001 1.760855984610e+001 + 1.16667 9.764783869793e+000 9.764783923632e+000 1.423521606399e+001 1.521226338251e+001 + 1.5 6.876979954453e+000 6.876980022636e+000 1.712301996456e+001 1.296594983181e+001 1.040652360852e-006 5.528630608452e-005 + 1.83333 4.633445178532e+000 4.633445251920e+000 1.936655473578e+001 1.089878644689e+001 + 2.16667 2.983957613764e+000 2.983957682798e+000 2.101604230602e+001 9.031332911206e+000 + 2.5 1.835670035272e+000 1.835670093239e+000 2.216432989702e+001 7.375218041959e+000 3.202792262630e-006 1.472462813060e-005 + 2.83333 1.078309641703e+000 1.078309685856e+000 2.292169030594e+001 5.933464823790e+000 + 3.16667 6.047271172834e-001 6.047271481609e-001 2.339527284513e+001 4.701369003170e+000 + 3.5 3.237687663205e-001 3.237687863260e-001 2.367623120832e+001 3.667790507037e+000 5.217031883862e-006 -3.888438053031e-006 + 3.83333 1.655091653734e-001 1.655091774635e-001 2.383449081836e+001 2.816693051608e+000 + 4.16667 8.080184009388e-002 8.080184694437e-002 2.391919814987e+001 2.128765894914e+000 + 4.5 3.768529738011e-002 3.768530103390e-002 2.396231469660e+001 1.582979760726e+000 5.639342369832e-006 -2.576981223894e-006 + 4.83333 1.679748179371e-002 1.679748363383e-002 2.398320251464e+001 1.157961083145e+000 + 5.16667 7.158658672534e-003 7.158659549845e-003 2.399284133922e+001 8.331082803365e-001 + 5.5 2.918406916536e-003 2.918407313330e-003 2.399708159183e+001 5.894142528793e-001 4.455972089161e-006 -5.025353109459e-007 + 5.83333 1.138704483513e-003 1.138704654055e-003 2.399886129476e+001 4.099953343111e-001 + 6.16667 4.254614091982e-004 4.254614789566e-004 2.399957453813e+001 2.803548753968e-001 + 6.5 1.523110828883e-004 1.523111100794e-004 2.399984768864e+001 1.884278508346e-001 2.697942284308e-006 -4.893787285414e-008 + 6.83333 5.227158933236e-005 5.227159944410e-005 2.399994772825e+001 1.244614394094e-001 + 7.16667 1.720693831522e-005 1.720694190652e-005 2.399998279298e+001 8.078687428794e-002 + 7.5 5.436060934909e-006 5.436062154243e-006 2.399999456390e+001 5.153218578899e-002 1.262649987295e-006 -2.700900521486e-009 + 7.83333 1.649088195275e-006 1.649088591398e-006 2.399999835090e+001 3.231618817421e-002 + 8.16667 4.806358157844e-007 4.806359390210e-007 2.399999951937e+001 1.995341519399e-002 + 8.5 1.346685590700e-007 1.346685958190e-007 2.399999986535e+001 1.218943044691e-002 2.986653164920e-007 -9.009457187028e-011 + 8.83333 3.634651793240e-008 3.634652846321e-008 2.399999996368e+001 7.477181954110e-003 + 9.16667 9.688299803978e-009 9.688302784811e-009 2.399999999035e+001 4.798414842280e-003 + 9.5 3.521245209155e-009 3.521246352850e-009 2.399999999651e+001 3.529705335044e-003 + 9.83333 5.266729325119e-009 5.266730973922e-009 2.399999999477e+001 3.350197790839e-003 + 10.1667 1.826814042878e-008 1.826814578557e-008 2.399999998177e+001 4.187174718013e-003 + 10.5 6.734157441183e-008 6.734159300596e-008 2.399999993269e+001 6.195634765149e-003 + 10.8333 2.402572726136e-007 2.402573349956e-007 2.399999975977e+001 9.768547400314e-003 + 11.1667 8.242629300769e-007 8.242631307729e-007 2.399999917575e+001 1.557488011753e-002 + 11.5 2.716856871595e-006 2.716857489997e-006 2.399999728315e+001 2.462240289780e-002 + 11.8333 8.598766106045e-006 8.598767929461e-006 2.399999140121e+001 3.834130427907e-002 + 12.1667 2.611765408526e-005 2.611765922578e-005 2.399997388229e+001 5.868256892004e-002 + 12.5 7.608821445992e-005 7.608822830296e-005 2.399992391168e+001 8.822180939123e-002 + 12.8333 2.124903882618e-004 2.124904238356e-004 2.399978750942e+001 1.302549940491e-001 + 13.1667 5.685276979853e-004 5.685277851296e-004 2.399943147197e+001 1.888677435756e-001 + 13.5 1.456485427866e-003 1.456485631129e-003 2.399854351400e+001 2.689553860819e-001 + 13.8333 3.570725867122e-003 3.570726317977e-003 2.399642927315e+001 3.761678784771e-001 + 14.1667 8.372605102191e-003 8.372606051862e-003 2.399162739320e+001 5.167533414739e-001 + 14.5 1.876649314861e-002 1.876649504529e-002 2.398123350393e+001 6.972776485213e-001 + 14.8333 4.018818934234e-002 4.018819292759e-002 2.395981180570e+001 9.242063091076e-001 + 15.1667 8.218523044497e-002 8.218523684709e-002 2.391781476136e+001 1.203349228728e+000 + 15.5 1.604251797020e-001 1.604251904787e-001 2.383957480726e+001 1.539188295219e+000 + 15.8333 2.987842293055e-001 2.987842463674e-001 2.370121575085e+001 1.934130436527e+000 + 16.1667 5.307560799548e-001 5.307561053046e-001 2.346924389137e+001 2.387751903542e+000 + 16.5 8.989923689458e-001 8.989924042222e-001 2.310100759190e+001 2.896119155491e+000 + 16.8333 1.451577886835e+000 1.451577932772e+000 2.254842206287e+001 3.451283515311e+000 + 17.1667 2.233968006579e+000 2.233968062630e+000 2.176603193265e+001 4.041046701784e+000 + 17.5 3.276605594066e+000 3.276605658496e+000 2.072339433662e+001 4.649079665446e+000 + 17.8333 4.580028376255e+000 4.580028446844e+000 1.941997154838e+001 5.255447192263e+000 + 18.1667 6.101260773083e+000 6.101260848195e+000 1.789873914746e+001 5.837547513147e+000 + 18.5 7.746551133352e+000 7.746551212711e+000 1.625344878367e+001 6.371424480938e+000 + 18.8333 9.375127722697e+000 9.375127807246e+000 1.462487219010e+001 6.833356874108e+000 + 19.1667 1.081617088116e+001 1.081617097194e+001 1.318382902644e+001 7.201583440769e+000 + 19.5 1.189712387179e+001 1.189712396854e+001 1.210287603071e+001 7.457991576124e+000 + 19.8333 1.247719247117e+001 1.247719257163e+001 1.152280742811e+001 7.589588377811e+000 + dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na + -99 25.000 0.0000e+000 0.0000e+000 0.0000e+000 diff --git a/ex13a b/ex13a index 9c5f40b1..3ff8db8f 100644 --- a/ex13a +++ b/ex13a @@ -1,59 +1,71 @@ TITLE Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones. Implicit definition of first-order exchange model. SOLUTION 0 # 1 mmol/l NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative # charge imbalance is no problem ... END SOLUTION 1-41 # Column with KNO3 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 -EXCHANGE 1-41 - -equil 1 - X 1.e-3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - -gamma 3.5 0.015 + K+ + X- = KX + log_k 0.0 + -gamma 3.5 0.015 +EXCHANGE 1-41 + -equil 1 + X 1.e-3 END -TRANSPORT - -cells 20 - -shifts 5 - -flow_d forward - -timest 3600 - -bcon flux flux - -diffc 0.0 - -length 0.1 - -disp 0.015 - -stag 1 6.8e-6 0.3 0.1 -# 1 stagnant layer^, ^alpha, ^theta(m), ^theta(im) PRINT - -reset false - -echo true -END -SOLUTION 0 # Original solution reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 + -reset false + -echo_input true TRANSPORT - -shifts 10 - -punch_frequency 10 - -punch_cells 1-20 -SELECTED_OUTPUT - -file ex13a.sel - -reset false - -solution - -distance true -USER_PUNCH - -head Cl_mmol Na_mmol -10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + -cells 20 + -shifts 5 + -flow_direction forward + -time_step 3600 + -boundary_conditions flux flux + -diffusion_coefficient 0.0e-9 + -lengths 0.1 + -dispersivities 0.015 + -stagnant 1 6.8e-6 0.3 0.1 +# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im) +END +SOLUTION 0 # Original solution with KNO3 reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +END +SELECTED_OUTPUT + -file ex13a.sel + -reset false + -solution + -distance true +USER_PUNCH + -headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 +TRANSPORT + -shifts 10 + -punch_cells 1-20 + -punch_frequency 10 +USER_GRAPH Example 13A + -headings Distance Na Cl + -chart_title "Dual Porosity, First-Order Exchange with Implicit Mixing Factors" + -axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end END diff --git a/ex13a.out b/ex13a.out index d4b0ab82..63981760 100644 --- a/ex13a.out +++ b/ex13a.out @@ -22,12 +22,12 @@ Reading input data for simulation 1. TITLE Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones. Implicit definition of first-order exchange model. SOLUTION 0 # 1 mmol/l NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative END ----- TITLE @@ -46,9 +46,9 @@ Initial solution 0. Elements Molality Moles - Cl 1.000e-03 1.000e-03 - N(5) 1.000e-03 1.000e-03 - Na 1.000e-03 1.000e-03 + Cl 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 + Na 1.000e-003 1.000e-003 ----------------------------Description of solution---------------------------- @@ -57,37 +57,37 @@ Initial solution 0. Specific Conductance (uS/cm, 25 oC) = 192 Density (g/cm3) = 0.99708 Activity of water = 1.000 - Ionic strength = 1.500e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.551e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.500e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.551e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.000e-03 + Electrical balance (eq) = -1.000e-003 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550973e+01 + Total H = 1.110124e+002 + Total O = 5.550973e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019 - H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -Cl 1.000e-03 - Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 -N(5) 1.000e-03 - NO3- 1.000e-03 9.573e-04 -3.000 -3.019 -0.019 -Na 1.000e-03 - Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 - NaOH 6.327e-11 6.329e-11 -10.199 -10.199 0.000 -O(0) 5.111e-04 - O2 2.556e-04 2.556e-04 -3.593 -3.592 0.000 + OH- 1.046e-007 1.001e-007 -6.981 -7.000 -0.019 + H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +Cl 1.000e-003 + Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 +N(5) 1.000e-003 + NO3- 1.000e-003 9.573e-004 -3.000 -3.019 -0.019 +Na 1.000e-003 + Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 + NaOH 6.327e-011 6.329e-011 -10.199 -10.199 0.000 +O(0) 5.111e-004 + O2 2.556e-004 2.556e-004 -3.593 -3.592 0.000 ------------------------------Saturation indices------------------------------- @@ -108,18 +108,18 @@ Reading input data for simulation 2. ------------------------------------ SOLUTION 1-41 # Column with KNO3 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - EXCHANGE 1-41 - equilibrate 1 - X 1.e-3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-41 + equilibrate 1 + X 1.e-3 END ------------------------------------------- Beginning of initial solution calculations. @@ -131,8 +131,8 @@ Initial solution 1. Elements Molality Moles - K 1.000e-03 1.000e-03 - N(5) 1.000e-03 1.000e-03 + K 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 ----------------------------Description of solution---------------------------- @@ -141,35 +141,35 @@ Initial solution 1. Specific Conductance (uS/cm, 25 oC) = 141 Density (g/cm3) = 0.99707 Activity of water = 1.000 - Ionic strength = 1.000e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.350e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.350e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.350e-10 + Electrical balance (eq) = -3.350e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550973e+01 + Total H = 1.110124e+002 + Total O = 5.550973e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 - H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 -K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 - KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 -N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 -O(0) 5.112e-04 - O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 + OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016 + H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 + KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 +O(0) 5.112e-004 + O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000 ------------------------------Saturation indices------------------------------- @@ -186,12 +186,12 @@ Beginning of initial exchange-composition calculations. Exchange 1. -X 1.000e-03 mol +X 1.000e-003 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 1.000e-03 1.000e-03 1.000e+00 -0.016 + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 ----------------------------------------- Beginning of batch-reaction calculations. @@ -204,20 +204,20 @@ Using exchange 1. Exchange assemblage after simulation 2. -----------------------------Exchange composition------------------------------ -X 1.000e-03 mol +X 1.000e-003 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 1.000e-03 1.000e-03 1.000e+00 -0.016 - NH4X 5.032e-63 5.032e-63 5.032e-60 -0.016 + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 + NH4X 5.032e-063 5.032e-063 5.032e-060 -0.016 -----------------------------Solution composition------------------------------ Elements Molality Moles - K 1.000e-03 1.000e-03 - N 1.000e-03 1.000e-03 + K 1.000e-003 1.000e-003 + N 1.000e-003 1.000e-003 ----------------------------Description of solution---------------------------- @@ -226,42 +226,42 @@ X 1.000e-03 mol Specific Conductance (uS/cm, 25 oC) = 141 Density (g/cm3) = 0.99707 Activity of water = 1.000 - Ionic strength = 1.000e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.350e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.350e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.350e-10 + Electrical balance (eq) = -3.350e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.550973e+01 + Total H = 1.110124e+002 + Total O = 5.550973e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 - H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 -K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 - KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 - NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 -N(0) 1.351e-19 - N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 -N(3) 2.119e-16 - NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 -N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 -O(0) 5.112e-04 - O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 + OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016 + H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 + KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 + NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 +N(0) 1.351e-019 + N2 6.755e-020 6.756e-020 -19.170 -19.170 0.000 +N(3) 2.119e-016 + NO2- 2.119e-016 2.044e-016 -15.674 -15.689 -0.016 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 +O(0) 5.112e-004 + O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000 ------------------------------Saturation indices------------------------------- @@ -282,37 +282,49 @@ End of simulation. Reading input data for simulation 3. ------------------------------------ - TRANSPORT - cells 20 - shifts 5 - flow_direction forward - timest 3600 - bcond flux flux - diffc 0.0 - length 0.1 - disp 0.015 - stagnant 1 6.8e-6 0.3 0.1 PRINT + reset false + TRANSPORT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0e-9 + lengths 0.1 + dispersivities 0.015 + stagnant 1 6.8e-6 0.3 0.1 + END WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - reset false + SOLUTION 0 # Original solution with KNO3 reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 END - SOLUTION 0 # Original solution reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - TRANSPORT - shifts 10 - punch_frequency 10 - punch_cells 1-20 SELECTED_OUTPUT - file ex13a.sel - reset false - solution - distance true + file ex13a.sel + reset false + solution + distance true USER_PUNCH - heading Cl_mmol Na_mmol - 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH Example 13A + -headings Distance Na Cl + -chart_title "Dual Porosity, First-Order Exchange with Implicit Mixing Factors" + -axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end END diff --git a/ex13a.sel b/ex13a.sel index 68d5fffe..cdaafb78 100644 --- a/ex13a.sel +++ b/ex13a.sel @@ -1,42 +1,67 @@ soln dist_x Cl_mmol Na_mmol - 0 -99 0.0000e+00 0.0000e+00 - 1 0.05 9.6495e-01 8.8504e-01 - 2 0.15 9.1812e-01 6.9360e-01 - 3 0.25 8.4451e-01 4.3288e-01 - 4 0.35 7.1652e-01 1.9734e-01 - 5 0.45 4.9952e-01 6.0705e-02 - 6 0.55 2.4048e-01 1.1785e-02 - 7 0.65 7.2812e-02 1.4039e-03 - 8 0.75 1.3132e-02 9.9324e-05 - 9 0.85 1.2882e-03 3.8318e-06 - 10 0.95 5.2940e-05 6.2140e-08 - 11 1.05 0.0000e+00 0.0000e+00 - 12 1.15 0.0000e+00 0.0000e+00 - 13 1.25 0.0000e+00 0.0000e+00 - 14 1.35 0.0000e+00 0.0000e+00 - 15 1.45 0.0000e+00 0.0000e+00 - 16 1.55 0.0000e+00 0.0000e+00 - 17 1.65 0.0000e+00 0.0000e+00 - 18 1.75 0.0000e+00 0.0000e+00 - 19 1.85 0.0000e+00 0.0000e+00 - 20 1.95 0.0000e+00 0.0000e+00 - 1 0.05 7.5889e-03 2.0250e-02 - 2 0.15 1.7993e-02 5.0943e-02 - 3 0.25 3.3135e-02 1.0209e-01 - 4 0.35 5.3591e-02 1.7480e-01 - 5 0.45 8.0158e-02 2.5484e-01 - 6 0.55 1.1396e-01 3.1308e-01 - 7 0.65 1.5767e-01 3.2277e-01 - 8 0.75 2.1666e-01 2.7968e-01 - 9 0.85 2.9573e-01 2.0468e-01 - 10 0.95 3.8769e-01 1.2726e-01 - 11 1.05 4.6467e-01 6.7581e-02 - 12 1.15 4.9243e-01 3.0745e-02 - 13 1.25 4.5811e-01 1.1988e-02 - 14 1.35 3.7620e-01 3.9981e-03 - 15 1.45 2.7323e-01 1.1366e-03 - 16 1.55 1.7416e-01 2.7440e-04 - 17 1.65 9.6074e-02 5.6038e-05 - 18 1.75 4.5211e-02 9.6477e-06 - 19 1.85 1.7934e-02 1.3954e-06 - 20 1.95 6.4869e-03 1.7678e-07 + 1 0.05 9.6495e-001 8.8504e-001 + 2 0.15 9.1812e-001 6.9360e-001 + 3 0.25 8.4451e-001 4.3288e-001 + 4 0.35 7.1652e-001 1.9734e-001 + 5 0.45 4.9952e-001 6.0705e-002 + 6 0.55 2.4048e-001 1.1785e-002 + 7 0.65 7.2812e-002 1.4039e-003 + 8 0.75 1.3132e-002 9.9324e-005 + 9 0.85 1.2882e-003 3.8318e-006 + 10 0.95 5.2940e-005 6.2140e-008 + 11 1.05 0.0000e+000 0.0000e+000 + 12 1.15 0.0000e+000 0.0000e+000 + 13 1.25 0.0000e+000 0.0000e+000 + 14 1.35 0.0000e+000 0.0000e+000 + 15 1.45 0.0000e+000 0.0000e+000 + 16 1.55 0.0000e+000 0.0000e+000 + 17 1.65 0.0000e+000 0.0000e+000 + 18 1.75 0.0000e+000 0.0000e+000 + 19 1.85 0.0000e+000 0.0000e+000 + 20 1.95 0.0000e+000 0.0000e+000 + 1 0.05 7.5889e-003 2.0250e-002 + 2 0.15 1.7993e-002 5.0943e-002 + 3 0.25 3.3135e-002 1.0209e-001 + 4 0.35 5.3591e-002 1.7480e-001 + 5 0.45 8.0158e-002 2.5484e-001 + 6 0.55 1.1396e-001 3.1308e-001 + 7 0.65 1.5767e-001 3.2277e-001 + 8 0.75 2.1666e-001 2.7968e-001 + 9 0.85 2.9573e-001 2.0468e-001 + 10 0.95 3.8769e-001 1.2726e-001 + 11 1.05 4.6467e-001 6.7581e-002 + 12 1.15 4.9243e-001 3.0745e-002 + 13 1.25 4.5811e-001 1.1988e-002 + 14 1.35 3.7620e-001 3.9981e-003 + 15 1.45 2.7323e-001 1.1366e-003 + 16 1.55 1.7416e-001 2.7440e-004 + 17 1.65 9.6074e-002 5.6038e-005 + 18 1.75 4.5211e-002 9.6477e-006 + 19 1.85 1.7934e-002 1.3954e-006 + 20 1.95 6.4869e-003 1.7678e-007 + 0 -99 1.0001e+000 1.0001e+000 + 1 -99 0.0000e+000 0.0000e+000 + 1 -99 0.0000e+000 0.0000e+000 + 1 -99 0.0000e+000 0.0000e+000 + 1 -99 0.0000e+000 0.0000e+000 + 1 0.05 0.0000e+000 0.0000e+000 + 2 0.15 0.0000e+000 0.0000e+000 + 3 0.25 0.0000e+000 0.0000e+000 + 4 0.35 0.0000e+000 0.0000e+000 + 5 0.45 0.0000e+000 0.0000e+000 + 6 0.55 0.0000e+000 0.0000e+000 + 7 0.65 0.0000e+000 0.0000e+000 + 8 0.75 0.0000e+000 0.0000e+000 + 9 0.85 0.0000e+000 0.0000e+000 + 10 0.95 0.0000e+000 0.0000e+000 + 11 1.05 0.0000e+000 0.0000e+000 + 12 1.15 0.0000e+000 0.0000e+000 + 13 1.25 0.0000e+000 0.0000e+000 + 14 1.35 0.0000e+000 0.0000e+000 + 15 1.45 0.0000e+000 0.0000e+000 + 16 1.55 0.0000e+000 0.0000e+000 + 17 1.65 0.0000e+000 0.0000e+000 + 18 1.75 0.0000e+000 0.0000e+000 + 19 1.85 0.0000e+000 0.0000e+000 + 20 1.95 0.0000e+000 0.0000e+000 + 0 -99 0.0000e+000 0.0000e+000 diff --git a/ex13ac b/ex13ac new file mode 100644 index 00000000..c83f2868 --- /dev/null +++ b/ex13ac @@ -0,0 +1,261 @@ +TITLE Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + Implicit definition of first-order exchange model. +SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative +# charge imbalance is no problem ... +END +SOLUTION 1-41 # Column with KNO3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + -gamma 3.5 0.015 +EXCHANGE 1-41 + -equil 1 + X 1.e-3 +END +PRINT + -reset false + -echo_input true +TRANSPORT + -cells 20 + -shifts 5 + -flow_direction forward + -time_step 3600 + -boundary_conditions flux flux + -diffusion_coefficient 0.0e-9 + -lengths 0.1 + -dispersivities 0.015 + -stagnant 1 6.8e-6 0.3 0.1 +# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im) +END +SOLUTION 0 # Original solution with KNO3 reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +END +SELECTED_OUTPUT + -file ex13a.sel + -reset false + -solution + -distance true +USER_PUNCH + -headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 +TRANSPORT + -shifts 10 + -punch_cells 1-20 + -punch_frequency 10 +USER_GRAPH Examples 13A and 13C + -headings 1st_Order Na Cl + -chart_title "Dual Porosity, First Order and Finite Difference Approximations" + -axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 plot_xy -1, -1, line_width = 0, symbol_size = 0 + 20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Square + 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7 + -end +END +PRINT; -user_graph false +TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + 5 layer stagnant zone with finite differences. +SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative +# charge imbalance is no problem ... +END +SOLUTION 1-121 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + -gamma 3.5 0.015 +EXCHANGE 1-121 + -equilibrate 1 + X 1.e-3 +END +PRINT + -reset false + -echo_input true +MIX 1; 1 0.90712; 22 0.09288 +MIX 22; 1 0.57098; 22 0.21656; 42 0.21246 +MIX 42; 22 0.35027; 42 0.45270; 62 0.19703 +MIX 62; 42 0.38368; 62 0.44579; 82 0.17053 +MIX 82; 62 0.46286; 82 0.42143; 102 0.11571 +MIX 102; 82 0.81000; 102 0.19000 +MIX 2; 2 0.90712; 23 0.09288 +MIX 23; 2 0.57098; 23 0.21656; 43 0.21246 +MIX 43; 23 0.35027; 43 0.45270; 63 0.19703 +MIX 63; 43 0.38368; 63 0.44579; 83 0.17053 +MIX 83; 63 0.46286; 83 0.42143; 103 0.11571 +MIX 103; 83 0.81000; 103 0.19000 +MIX 3; 3 0.90712; 24 0.09288 +MIX 24; 3 0.57098; 24 0.21656; 44 0.21246 +MIX 44; 24 0.35027; 44 0.45270; 64 0.19703 +MIX 64; 44 0.38368; 64 0.44579; 84 0.17053 +MIX 84; 64 0.46286; 84 0.42143; 104 0.11571 +MIX 104; 84 0.81000; 104 0.19000 +MIX 4; 4 0.90712; 25 0.09288 +MIX 25; 4 0.57098; 25 0.21656; 45 0.21246 +MIX 45; 25 0.35027; 45 0.45270; 65 0.19703 +MIX 65; 45 0.38368; 65 0.44579; 85 0.17053 +MIX 85; 65 0.46286; 85 0.42143; 105 0.11571 +MIX 105; 85 0.81000; 105 0.19000 +MIX 5; 5 0.90712; 26 0.09288 +MIX 26; 5 0.57098; 26 0.21656; 46 0.21246 +MIX 46; 26 0.35027; 46 0.45270; 66 0.19703 +MIX 66; 46 0.38368; 66 0.44579; 86 0.17053 +MIX 86; 66 0.46286; 86 0.42143; 106 0.11571 +MIX 106; 86 0.81000; 106 0.19000 +MIX 6; 6 0.90712; 27 0.09288 +MIX 27; 6 0.57098; 27 0.21656; 47 0.21246 +MIX 47; 27 0.35027; 47 0.45270; 67 0.19703 +MIX 67; 47 0.38368; 67 0.44579; 87 0.17053 +MIX 87; 67 0.46286; 87 0.42143; 107 0.11571 +MIX 107; 87 0.81000; 107 0.19000 +MIX 7; 7 0.90712; 28 0.09288 +MIX 28; 7 0.57098; 28 0.21656; 48 0.21246 +MIX 48; 28 0.35027; 48 0.45270; 68 0.19703 +MIX 68; 48 0.38368; 68 0.44579; 88 0.17053 +MIX 88; 68 0.46286; 88 0.42143; 108 0.11571 +MIX 108; 88 0.81000; 108 0.19000 +MIX 8; 8 0.90712; 29 0.09288 +MIX 29; 8 0.57098; 29 0.21656; 49 0.21246 +MIX 49; 29 0.35027; 49 0.45270; 69 0.19703 +MIX 69; 49 0.38368; 69 0.44579; 89 0.17053 +MIX 89; 69 0.46286; 89 0.42143; 109 0.11571 +MIX 109; 89 0.81000; 109 0.19000 +MIX 9; 9 0.90712; 30 0.09288 +MIX 30; 9 0.57098; 30 0.21656; 50 0.21246 +MIX 50; 30 0.35027; 50 0.45270; 70 0.19703 +MIX 70; 50 0.38368; 70 0.44579; 90 0.17053 +MIX 90; 70 0.46286; 90 0.42143; 110 0.11571 +MIX 110; 90 0.81000; 110 0.19000 +MIX 10; 10 0.90712; 31 0.09288 +MIX 31; 10 0.57098; 31 0.21656; 51 0.21246 +MIX 51; 31 0.35027; 51 0.45270; 71 0.19703 +MIX 71; 51 0.38368; 71 0.44579; 91 0.17053 +MIX 91; 71 0.46286; 91 0.42143; 111 0.11571 +MIX 111; 91 0.81000; 111 0.19000 +MIX 11; 11 0.90712; 32 0.09288 +MIX 32; 11 0.57098; 32 0.21656; 52 0.21246 +MIX 52; 32 0.35027; 52 0.45270; 72 0.19703 +MIX 72; 52 0.38368; 72 0.44579; 92 0.17053 +MIX 92; 72 0.46286; 92 0.42143; 112 0.11571 +MIX 112; 92 0.81000; 112 0.19000 +MIX 12; 12 0.90712; 33 0.09288 +MIX 33; 12 0.57098; 33 0.21656; 53 0.21246 +MIX 53; 33 0.35027; 53 0.45270; 73 0.19703 +MIX 73; 53 0.38368; 73 0.44579; 93 0.17053 +MIX 93; 73 0.46286; 93 0.42143; 113 0.11571 +MIX 113; 93 0.81000; 113 0.19000 +MIX 13; 13 0.90712; 34 0.09288 +MIX 34; 13 0.57098; 34 0.21656; 54 0.21246 +MIX 54; 34 0.35027; 54 0.45270; 74 0.19703 +MIX 74; 54 0.38368; 74 0.44579; 94 0.17053 +MIX 94; 74 0.46286; 94 0.42143; 114 0.11571 +MIX 114; 94 0.81000; 114 0.19000 +MIX 14; 14 0.90712; 35 0.09288 +MIX 35; 14 0.57098; 35 0.21656; 55 0.21246 +MIX 55; 35 0.35027; 55 0.45270; 75 0.19703 +MIX 75; 55 0.38368; 75 0.44579; 95 0.17053 +MIX 95; 75 0.46286; 95 0.42143; 115 0.11571 +MIX 115; 95 0.81000; 115 0.19000 +MIX 15; 15 0.90712; 36 0.09288 +MIX 36; 15 0.57098; 36 0.21656; 56 0.21246 +MIX 56; 36 0.35027; 56 0.45270; 76 0.19703 +MIX 76; 56 0.38368; 76 0.44579; 96 0.17053 +MIX 96; 76 0.46286; 96 0.42143; 116 0.11571 +MIX 116; 96 0.81000; 116 0.19000 +MIX 16; 16 0.90712; 37 0.09288 +MIX 37; 16 0.57098; 37 0.21656; 57 0.21246 +MIX 57; 37 0.35027; 57 0.45270; 77 0.19703 +MIX 77; 57 0.38368; 77 0.44579; 97 0.17053 +MIX 97; 77 0.46286; 97 0.42143; 117 0.11571 +MIX 117; 97 0.81000; 117 0.19000 +MIX 17; 17 0.90712; 38 0.09288 +MIX 38; 17 0.57098; 38 0.21656; 58 0.21246 +MIX 58; 38 0.35027; 58 0.45270; 78 0.19703 +MIX 78; 58 0.38368; 78 0.44579; 98 0.17053 +MIX 98; 78 0.46286; 98 0.42143; 118 0.11571 +MIX 118; 98 0.81000; 118 0.19000 +MIX 18; 18 0.90712; 39 0.09288 +MIX 39; 18 0.57098; 39 0.21656; 59 0.21246 +MIX 59; 39 0.35027; 59 0.45270; 79 0.19703 +MIX 79; 59 0.38368; 79 0.44579; 99 0.17053 +MIX 99; 79 0.46286; 99 0.42143; 119 0.11571 +MIX 119; 99 0.81000; 119 0.19000 +MIX 19; 19 0.90712; 40 0.09288 +MIX 40; 19 0.57098; 40 0.21656; 60 0.21246 +MIX 60; 40 0.35027; 60 0.45270; 80 0.19703 +MIX 80; 60 0.38368; 80 0.44579; 100 0.17053 +MIX 100; 80 0.46286; 100 0.42143; 120 0.11571 +MIX 120; 100 0.81000; 120 0.19000 +MIX 20; 20 0.90712; 41 0.09288 +MIX 41; 20 0.57098; 41 0.21656; 61 0.21246 +MIX 61; 41 0.35027; 61 0.45270; 81 0.19703 +MIX 81; 61 0.38368; 81 0.44579; 101 0.17053 +MIX 101; 81 0.46286; 101 0.42143; 121 0.11571 +MIX 121; 101 0.81000; 121 0.19000 +TRANSPORT + -cells 20 + -shifts 5 + -flow_direction forward + -time_step 3600 + -boundary_conditions flux flux + -diffusion_coefficient 0.0e-9 + -lengths 0.1 + -dispersivities 0.015 + -stagnant 5 +END +SOLUTION 0 # Original solution reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +END +PRINT; -user_graph true +SELECTED_OUTPUT + -file ex13c.sel + -reset false + -distance true + -solution +USER_PUNCH + -headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 +TRANSPORT + -shifts 10 + -punch_cells 1-20 + -punch_frequency 10 +USER_GRAPH + -headings Finite_Diff Na Cl + -start + 10 plot_xy -1, -1, line_width = 0, symbol_size = 0 + 20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Plus + 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus + -end +END diff --git a/ex13ac.out b/ex13ac.out new file mode 100644 index 00000000..8656b4ee --- /dev/null +++ b/ex13ac.out @@ -0,0 +1,841 @@ + Input file: ../examples/ex13ac + Output file: ex13ac.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + Implicit definition of first-order exchange model. + SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative + END +----- +TITLE +----- + + Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + Implicit definition of first-order exchange model. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 + Na 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 192 + Density (g/cm3) = 0.99708 + Activity of water = 1.000 + Ionic strength = 1.500e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.551e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.000e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 + Iterations = 3 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.046e-007 1.001e-007 -6.981 -7.000 -0.019 + H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +Cl 1.000e-003 + Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 +N(5) 1.000e-003 + NO3- 1.000e-003 9.573e-004 -3.000 -3.019 -0.019 +Na 1.000e-003 + Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 + NaOH 6.327e-011 6.329e-011 -10.199 -10.199 0.000 +O(0) 5.111e-004 + O2 2.556e-004 2.556e-004 -3.593 -3.592 0.000 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.24 -44.39 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + Halite -7.62 -6.04 1.58 NaCl + O2(g) -0.70 -3.59 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1-41 # Column with KNO3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-41 + equilibrate 1 + X 1.e-3 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 141 + Density (g/cm3) = 0.99707 + Activity of water = 1.000 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.350e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.350e-010 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016 + H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 + KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 +O(0) 5.112e-004 + O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.24 -44.39 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -0.70 -3.59 -2.89 O2 + + +------------------------------------------------------- +Beginning of initial exchange-composition calculations. +------------------------------------------------------- + +Exchange 1. + +X 1.000e-003 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using exchange 1. Exchange assemblage after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 1.000e-003 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 + NH4X 5.032e-063 5.032e-063 5.032e-060 -0.016 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-003 1.000e-003 + N 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 13.622 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 141 + Density (g/cm3) = 0.99707 + Activity of water = 1.000 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.350e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.350e-010 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 0 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016 + H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 + KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 + NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 +N(0) 1.351e-019 + N2 6.755e-020 6.756e-020 -19.170 -19.170 0.000 +N(3) 2.119e-016 + NO2- 2.119e-016 2.044e-016 -15.674 -15.689 -0.016 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 +O(0) 5.112e-004 + O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.24 -44.39 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + N2(g) -15.91 -19.17 -3.26 N2 + NH3(g) -66.93 -65.16 1.77 NH3 + O2(g) -0.70 -3.59 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + PRINT + reset false + TRANSPORT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0e-9 + lengths 0.1 + dispersivities 0.015 + stagnant 1 6.8e-6 0.3 0.1 + END +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + SOLUTION 0 # Original solution with KNO3 reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + END + SELECTED_OUTPUT + file ex13a.sel + reset false + solution + distance true + USER_PUNCH + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH Examples 13A and 13C + -headings 1st_Order Na Cl + -chart_title "Dual Porosity, First Order and Finite Difference Approximations" + -axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 plot_xy -1, -1, line_width = 0, symbol_size = 0 + 20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Square + 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7 + -end + END + PRINT + user_graph false + TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + 5 layer stagnant zone with finite differences. + SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative + END + SOLUTION 1-121 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-121 + equilibrate 1 + X 1.e-3 + END + PRINT + reset false + MIX 1 + 1 0.90712 + 22 0.09288 + MIX 22 + 1 0.57098 + 22 0.21656 + 42 0.21246 + MIX 42 + 22 0.35027 + 42 0.45270 + 62 0.19703 + MIX 62 + 42 0.38368 + 62 0.44579 + 82 0.17053 + MIX 82 + 62 0.46286 + 82 0.42143 + 102 0.11571 + MIX 102 + 82 0.81000 + 102 0.19000 + MIX 2 + 2 0.90712 + 23 0.09288 + MIX 23 + 2 0.57098 + 23 0.21656 + 43 0.21246 + MIX 43 + 23 0.35027 + 43 0.45270 + 63 0.19703 + MIX 63 + 43 0.38368 + 63 0.44579 + 83 0.17053 + MIX 83 + 63 0.46286 + 83 0.42143 + 103 0.11571 + MIX 103 + 83 0.81000 + 103 0.19000 + MIX 3 + 3 0.90712 + 24 0.09288 + MIX 24 + 3 0.57098 + 24 0.21656 + 44 0.21246 + MIX 44 + 24 0.35027 + 44 0.45270 + 64 0.19703 + MIX 64 + 44 0.38368 + 64 0.44579 + 84 0.17053 + MIX 84 + 64 0.46286 + 84 0.42143 + 104 0.11571 + MIX 104 + 84 0.81000 + 104 0.19000 + MIX 4 + 4 0.90712 + 25 0.09288 + MIX 25 + 4 0.57098 + 25 0.21656 + 45 0.21246 + MIX 45 + 25 0.35027 + 45 0.45270 + 65 0.19703 + MIX 65 + 45 0.38368 + 65 0.44579 + 85 0.17053 + MIX 85 + 65 0.46286 + 85 0.42143 + 105 0.11571 + MIX 105 + 85 0.81000 + 105 0.19000 + MIX 5 + 5 0.90712 + 26 0.09288 + MIX 26 + 5 0.57098 + 26 0.21656 + 46 0.21246 + MIX 46 + 26 0.35027 + 46 0.45270 + 66 0.19703 + MIX 66 + 46 0.38368 + 66 0.44579 + 86 0.17053 + MIX 86 + 66 0.46286 + 86 0.42143 + 106 0.11571 + MIX 106 + 86 0.81000 + 106 0.19000 + MIX 6 + 6 0.90712 + 27 0.09288 + MIX 27 + 6 0.57098 + 27 0.21656 + 47 0.21246 + MIX 47 + 27 0.35027 + 47 0.45270 + 67 0.19703 + MIX 67 + 47 0.38368 + 67 0.44579 + 87 0.17053 + MIX 87 + 67 0.46286 + 87 0.42143 + 107 0.11571 + MIX 107 + 87 0.81000 + 107 0.19000 + MIX 7 + 7 0.90712 + 28 0.09288 + MIX 28 + 7 0.57098 + 28 0.21656 + 48 0.21246 + MIX 48 + 28 0.35027 + 48 0.45270 + 68 0.19703 + MIX 68 + 48 0.38368 + 68 0.44579 + 88 0.17053 + MIX 88 + 68 0.46286 + 88 0.42143 + 108 0.11571 + MIX 108 + 88 0.81000 + 108 0.19000 + MIX 8 + 8 0.90712 + 29 0.09288 + MIX 29 + 8 0.57098 + 29 0.21656 + 49 0.21246 + MIX 49 + 29 0.35027 + 49 0.45270 + 69 0.19703 + MIX 69 + 49 0.38368 + 69 0.44579 + 89 0.17053 + MIX 89 + 69 0.46286 + 89 0.42143 + 109 0.11571 + MIX 109 + 89 0.81000 + 109 0.19000 + MIX 9 + 9 0.90712 + 30 0.09288 + MIX 30 + 9 0.57098 + 30 0.21656 + 50 0.21246 + MIX 50 + 30 0.35027 + 50 0.45270 + 70 0.19703 + MIX 70 + 50 0.38368 + 70 0.44579 + 90 0.17053 + MIX 90 + 70 0.46286 + 90 0.42143 + 110 0.11571 + MIX 110 + 90 0.81000 + 110 0.19000 + MIX 10 + 10 0.90712 + 31 0.09288 + MIX 31 + 10 0.57098 + 31 0.21656 + 51 0.21246 + MIX 51 + 31 0.35027 + 51 0.45270 + 71 0.19703 + MIX 71 + 51 0.38368 + 71 0.44579 + 91 0.17053 + MIX 91 + 71 0.46286 + 91 0.42143 + 111 0.11571 + MIX 111 + 91 0.81000 + 111 0.19000 + MIX 11 + 11 0.90712 + 32 0.09288 + MIX 32 + 11 0.57098 + 32 0.21656 + 52 0.21246 + MIX 52 + 32 0.35027 + 52 0.45270 + 72 0.19703 + MIX 72 + 52 0.38368 + 72 0.44579 + 92 0.17053 + MIX 92 + 72 0.46286 + 92 0.42143 + 112 0.11571 + MIX 112 + 92 0.81000 + 112 0.19000 + MIX 12 + 12 0.90712 + 33 0.09288 + MIX 33 + 12 0.57098 + 33 0.21656 + 53 0.21246 + MIX 53 + 33 0.35027 + 53 0.45270 + 73 0.19703 + MIX 73 + 53 0.38368 + 73 0.44579 + 93 0.17053 + MIX 93 + 73 0.46286 + 93 0.42143 + 113 0.11571 + MIX 113 + 93 0.81000 + 113 0.19000 + MIX 13 + 13 0.90712 + 34 0.09288 + MIX 34 + 13 0.57098 + 34 0.21656 + 54 0.21246 + MIX 54 + 34 0.35027 + 54 0.45270 + 74 0.19703 + MIX 74 + 54 0.38368 + 74 0.44579 + 94 0.17053 + MIX 94 + 74 0.46286 + 94 0.42143 + 114 0.11571 + MIX 114 + 94 0.81000 + 114 0.19000 + MIX 14 + 14 0.90712 + 35 0.09288 + MIX 35 + 14 0.57098 + 35 0.21656 + 55 0.21246 + MIX 55 + 35 0.35027 + 55 0.45270 + 75 0.19703 + MIX 75 + 55 0.38368 + 75 0.44579 + 95 0.17053 + MIX 95 + 75 0.46286 + 95 0.42143 + 115 0.11571 + MIX 115 + 95 0.81000 + 115 0.19000 + MIX 15 + 15 0.90712 + 36 0.09288 + MIX 36 + 15 0.57098 + 36 0.21656 + 56 0.21246 + MIX 56 + 36 0.35027 + 56 0.45270 + 76 0.19703 + MIX 76 + 56 0.38368 + 76 0.44579 + 96 0.17053 + MIX 96 + 76 0.46286 + 96 0.42143 + 116 0.11571 + MIX 116 + 96 0.81000 + 116 0.19000 + MIX 16 + 16 0.90712 + 37 0.09288 + MIX 37 + 16 0.57098 + 37 0.21656 + 57 0.21246 + MIX 57 + 37 0.35027 + 57 0.45270 + 77 0.19703 + MIX 77 + 57 0.38368 + 77 0.44579 + 97 0.17053 + MIX 97 + 77 0.46286 + 97 0.42143 + 117 0.11571 + MIX 117 + 97 0.81000 + 117 0.19000 + MIX 17 + 17 0.90712 + 38 0.09288 + MIX 38 + 17 0.57098 + 38 0.21656 + 58 0.21246 + MIX 58 + 38 0.35027 + 58 0.45270 + 78 0.19703 + MIX 78 + 58 0.38368 + 78 0.44579 + 98 0.17053 + MIX 98 + 78 0.46286 + 98 0.42143 + 118 0.11571 + MIX 118 + 98 0.81000 + 118 0.19000 + MIX 18 + 18 0.90712 + 39 0.09288 + MIX 39 + 18 0.57098 + 39 0.21656 + 59 0.21246 + MIX 59 + 39 0.35027 + 59 0.45270 + 79 0.19703 + MIX 79 + 59 0.38368 + 79 0.44579 + 99 0.17053 + MIX 99 + 79 0.46286 + 99 0.42143 + 119 0.11571 + MIX 119 + 99 0.81000 + 119 0.19000 + MIX 19 + 19 0.90712 + 40 0.09288 + MIX 40 + 19 0.57098 + 40 0.21656 + 60 0.21246 + MIX 60 + 40 0.35027 + 60 0.45270 + 80 0.19703 + MIX 80 + 60 0.38368 + 80 0.44579 + 100 0.17053 + MIX 100 + 80 0.46286 + 100 0.42143 + 120 0.11571 + MIX 120 + 100 0.81000 + 120 0.19000 + MIX 20 + 20 0.90712 + 41 0.09288 + MIX 41 + 20 0.57098 + 41 0.21656 + 61 0.21246 + MIX 61 + 41 0.35027 + 61 0.45270 + 81 0.19703 + MIX 81 + 61 0.38368 + 81 0.44579 + 101 0.17053 + MIX 101 + 81 0.46286 + 101 0.42143 + 121 0.11571 + MIX 121 + 101 0.81000 + 121 0.19000 + TRANSPORT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0e-9 + lengths 0.1 + dispersivities 0.015 + stagnant 5 + END +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + SOLUTION 0 # Original solution reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + END + PRINT + user_graph true + SELECTED_OUTPUT + file ex13c.sel + reset false + distance true + solution + USER_PUNCH + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH + -headings Finite_Diff Na Cl + -start + 10 plot_xy -1, -1, line_width = 0, symbol_size = 0 + 20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Plus + 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus + -end + END diff --git a/ex13b b/ex13b index 6d867946..08ef3499 100644 --- a/ex13b +++ b/ex13b @@ -1,28 +1,31 @@ TITLE Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones. Explicit definition of first-order exchange factors. SOLUTION 0 # 1 mmol/l NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative # charge imbalance is no problem ... END SOLUTION 1-41 # Column with KNO3 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 -EXCHANGE 1-41 - -equil 1 - X 1.e-3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - -gamma 3.5 0.015 + K+ + X- = KX + log_k 0.0 + -gamma 3.5 0.015 +EXCHANGE 1-41 + -equil 1 + X 1.e-3 END +PRINT + -reset false + -echo_input true MIX 1; 1 .93038; 22 .06962 ;MIX 2; 2 .93038; 23 .06962; MIX 3; 3 .93038; 24 .06962 ;MIX 4; 4 .93038; 25 .06962; MIX 5; 5 .93038; 26 .06962 ;MIX 6; 6 .93038; 27 .06962; @@ -45,35 +48,44 @@ MIX 36; 15 .20886; 36 .79114 ;MIX 37; 16 .20886; 37 .7911 MIX 38; 17 .20886; 38 .79114 ;MIX 39; 18 .20886; 39 .79114; MIX 40; 19 .20886; 40 .79114 ;MIX 41; 20 .20886; 41 .79114; TRANSPORT - -cells 20 - -shifts 5 - -flow_d forward - -timest 3600 - -bcon flux flux - -diffc 0.0 - -length 0.1 - -disp 0.015 - -stag 1 -PRINT - -reset false - -echo true + -cells 20 + -shifts 5 + -flow_direction forward + -time_step 3600 + -boundary_conditions flux flux + -diffusion_coefficient 0.0e-9 + -lengths 0.1 + -dispersivities 0.015 + -stagnant 1 END SOLUTION 0 # Original solution reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 -TRANSPORT - -shifts 10 - -punch_frequency 10 - -punch_cells 1-20 -SELECTED_OUTPUT - -file ex13b.sel - -reset false - -distance true - -solution -USER_PUNCH - -head Cl_mmol Na_mmol -10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +END +SELECTED_OUTPUT + -file ex13b.sel + -reset false + -distance true + -solution +USER_PUNCH + -headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 +TRANSPORT + -shifts 10 + -punch_cells 1-20 + -punch_frequency 10 +USER_GRAPH Example 13B + -headings Distance Na Cl + -chart_title "Dual Porosity, First-Order Exchange with Explicit Mixing Factors" + -axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end END diff --git a/ex13b.out b/ex13b.out index d94f0699..a430863b 100644 --- a/ex13b.out +++ b/ex13b.out @@ -22,12 +22,12 @@ Reading input data for simulation 1. TITLE Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones. Explicit definition of first-order exchange factors. SOLUTION 0 # 1 mmol/l NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative END ----- TITLE @@ -46,9 +46,9 @@ Initial solution 0. Elements Molality Moles - Cl 1.000e-03 1.000e-03 - N(5) 1.000e-03 1.000e-03 - Na 1.000e-03 1.000e-03 + Cl 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 + Na 1.000e-003 1.000e-003 ----------------------------Description of solution---------------------------- @@ -57,37 +57,37 @@ Initial solution 0. Specific Conductance (uS/cm, 25 oC) = 192 Density (g/cm3) = 0.99708 Activity of water = 1.000 - Ionic strength = 1.500e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.551e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.500e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.551e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.000e-03 + Electrical balance (eq) = -1.000e-003 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550973e+01 + Total H = 1.110124e+002 + Total O = 5.550973e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019 - H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -Cl 1.000e-03 - Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 -N(5) 1.000e-03 - NO3- 1.000e-03 9.573e-04 -3.000 -3.019 -0.019 -Na 1.000e-03 - Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 - NaOH 6.327e-11 6.329e-11 -10.199 -10.199 0.000 -O(0) 5.111e-04 - O2 2.556e-04 2.556e-04 -3.593 -3.592 0.000 + OH- 1.046e-007 1.001e-007 -6.981 -7.000 -0.019 + H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +Cl 1.000e-003 + Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 +N(5) 1.000e-003 + NO3- 1.000e-003 9.573e-004 -3.000 -3.019 -0.019 +Na 1.000e-003 + Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 + NaOH 6.327e-011 6.329e-011 -10.199 -10.199 0.000 +O(0) 5.111e-004 + O2 2.556e-004 2.556e-004 -3.593 -3.592 0.000 ------------------------------Saturation indices------------------------------- @@ -108,18 +108,18 @@ Reading input data for simulation 2. ------------------------------------ SOLUTION 1-41 # Column with KNO3 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - EXCHANGE 1-41 - equilibrate 1 - X 1.e-3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-41 + equilibrate 1 + X 1.e-3 END ------------------------------------------- Beginning of initial solution calculations. @@ -131,8 +131,8 @@ Initial solution 1. Elements Molality Moles - K 1.000e-03 1.000e-03 - N(5) 1.000e-03 1.000e-03 + K 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 ----------------------------Description of solution---------------------------- @@ -141,35 +141,35 @@ Initial solution 1. Specific Conductance (uS/cm, 25 oC) = 141 Density (g/cm3) = 0.99707 Activity of water = 1.000 - Ionic strength = 1.000e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.350e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.350e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.350e-10 + Electrical balance (eq) = -3.350e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550973e+01 + Total H = 1.110124e+002 + Total O = 5.550973e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 - H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 -K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 - KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 -N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 -O(0) 5.112e-04 - O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 + OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016 + H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 + KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 +O(0) 5.112e-004 + O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000 ------------------------------Saturation indices------------------------------- @@ -186,12 +186,12 @@ Beginning of initial exchange-composition calculations. Exchange 1. -X 1.000e-03 mol +X 1.000e-003 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 1.000e-03 1.000e-03 1.000e+00 -0.016 + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 ----------------------------------------- Beginning of batch-reaction calculations. @@ -204,20 +204,20 @@ Using exchange 1. Exchange assemblage after simulation 2. -----------------------------Exchange composition------------------------------ -X 1.000e-03 mol +X 1.000e-003 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 1.000e-03 1.000e-03 1.000e+00 -0.016 - NH4X 5.032e-63 5.032e-63 5.032e-60 -0.016 + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 + NH4X 5.032e-063 5.032e-063 5.032e-060 -0.016 -----------------------------Solution composition------------------------------ Elements Molality Moles - K 1.000e-03 1.000e-03 - N 1.000e-03 1.000e-03 + K 1.000e-003 1.000e-003 + N 1.000e-003 1.000e-003 ----------------------------Description of solution---------------------------- @@ -226,42 +226,42 @@ X 1.000e-03 mol Specific Conductance (uS/cm, 25 oC) = 141 Density (g/cm3) = 0.99707 Activity of water = 1.000 - Ionic strength = 1.000e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.350e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.350e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.350e-10 + Electrical balance (eq) = -3.350e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.550973e+01 + Total H = 1.110124e+002 + Total O = 5.550973e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 - H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 -K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 - KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 - NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 -N(0) 1.351e-19 - N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 -N(3) 2.119e-16 - NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 -N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 -O(0) 5.112e-04 - O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 + OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016 + H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 + KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 + NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 +N(0) 1.351e-019 + N2 6.755e-020 6.756e-020 -19.170 -19.170 0.000 +N(3) 2.119e-016 + NO2- 2.119e-016 2.044e-016 -15.674 -15.689 -0.016 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 +O(0) 5.112e-004 + O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000 ------------------------------Saturation indices------------------------------- @@ -282,6 +282,8 @@ End of simulation. Reading input data for simulation 3. ------------------------------------ + PRINT + reset false MIX 1 1 .93038 22 .06962 @@ -403,36 +405,46 @@ Reading input data for simulation 3. 20 .20886 41 .79114 TRANSPORT - cells 20 - shifts 5 - flow_direction forward - timest 3600 - bcond flux flux - diffc 0.0 - length 0.1 - disp 0.015 - stagnant 1 - PRINT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0e-9 + lengths 0.1 + dispersivities 0.015 + stagnant 1 + END WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - reset false - END SOLUTION 0 # Original solution reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - TRANSPORT - shifts 10 - punch_frequency 10 - punch_cells 1-20 - SELECTED_OUTPUT - file ex13b.sel - reset false - distance true - solution - USER_PUNCH - heading Cl_mmol Na_mmol - 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + END + SELECTED_OUTPUT + file ex13b.sel + reset false + distance true + solution + USER_PUNCH + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH Example 13B + -headings Distance Na Cl + -chart_title "Dual Porosity, First-Order Exchange with Explicit Mixing Factors" + -axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end END diff --git a/ex13b.sel b/ex13b.sel index 21837b16..bf378de1 100644 --- a/ex13b.sel +++ b/ex13b.sel @@ -1,42 +1,41 @@ soln dist_x Cl_mmol Na_mmol - 0 -99 0.0000e+00 0.0000e+00 - 1 0.05 9.6495e-01 8.8504e-01 - 2 0.15 9.1812e-01 6.9360e-01 - 3 0.25 8.4451e-01 4.3288e-01 - 4 0.35 7.1652e-01 1.9734e-01 - 5 0.45 4.9952e-01 6.0705e-02 - 6 0.55 2.4048e-01 1.1785e-02 - 7 0.65 7.2813e-02 1.4039e-03 - 8 0.75 1.3132e-02 9.9324e-05 - 9 0.85 1.2882e-03 3.8318e-06 - 10 0.95 5.2941e-05 6.2140e-08 - 11 1.05 0.0000e+00 0.0000e+00 - 12 1.15 0.0000e+00 0.0000e+00 - 13 1.25 0.0000e+00 0.0000e+00 - 14 1.35 0.0000e+00 0.0000e+00 - 15 1.45 0.0000e+00 0.0000e+00 - 16 1.55 0.0000e+00 0.0000e+00 - 17 1.65 0.0000e+00 0.0000e+00 - 18 1.75 0.0000e+00 0.0000e+00 - 19 1.85 0.0000e+00 0.0000e+00 - 20 1.95 0.0000e+00 0.0000e+00 - 1 0.05 7.5889e-03 2.0249e-02 - 2 0.15 1.7993e-02 5.0943e-02 - 3 0.25 3.3135e-02 1.0209e-01 - 4 0.35 5.3590e-02 1.7480e-01 - 5 0.45 8.0158e-02 2.5484e-01 - 6 0.55 1.1395e-01 3.1308e-01 - 7 0.65 1.5766e-01 3.2277e-01 - 8 0.75 2.1666e-01 2.7969e-01 - 9 0.85 2.9573e-01 2.0468e-01 - 10 0.95 3.8768e-01 1.2727e-01 - 11 1.05 4.6467e-01 6.7581e-02 - 12 1.15 4.9243e-01 3.0745e-02 - 13 1.25 4.5811e-01 1.1988e-02 - 14 1.35 3.7620e-01 3.9981e-03 - 15 1.45 2.7323e-01 1.1366e-03 - 16 1.55 1.7416e-01 2.7440e-04 - 17 1.65 9.6075e-02 5.6039e-05 - 18 1.75 4.5211e-02 9.6477e-06 - 19 1.85 1.7934e-02 1.3954e-06 - 20 1.95 6.4870e-03 1.7678e-07 + 1 0.05 9.6495e-001 8.8504e-001 + 2 0.15 9.1812e-001 6.9360e-001 + 3 0.25 8.4451e-001 4.3288e-001 + 4 0.35 7.1652e-001 1.9734e-001 + 5 0.45 4.9952e-001 6.0705e-002 + 6 0.55 2.4048e-001 1.1785e-002 + 7 0.65 7.2813e-002 1.4039e-003 + 8 0.75 1.3132e-002 9.9324e-005 + 9 0.85 1.2882e-003 3.8318e-006 + 10 0.95 5.2941e-005 6.2140e-008 + 11 1.05 0.0000e+000 0.0000e+000 + 12 1.15 0.0000e+000 0.0000e+000 + 13 1.25 0.0000e+000 0.0000e+000 + 14 1.35 0.0000e+000 0.0000e+000 + 15 1.45 0.0000e+000 0.0000e+000 + 16 1.55 0.0000e+000 0.0000e+000 + 17 1.65 0.0000e+000 0.0000e+000 + 18 1.75 0.0000e+000 0.0000e+000 + 19 1.85 0.0000e+000 0.0000e+000 + 20 1.95 0.0000e+000 0.0000e+000 + 1 0.05 7.5889e-003 2.0249e-002 + 2 0.15 1.7993e-002 5.0943e-002 + 3 0.25 3.3135e-002 1.0209e-001 + 4 0.35 5.3590e-002 1.7480e-001 + 5 0.45 8.0158e-002 2.5484e-001 + 6 0.55 1.1395e-001 3.1308e-001 + 7 0.65 1.5766e-001 3.2277e-001 + 8 0.75 2.1666e-001 2.7969e-001 + 9 0.85 2.9573e-001 2.0468e-001 + 10 0.95 3.8768e-001 1.2727e-001 + 11 1.05 4.6467e-001 6.7581e-002 + 12 1.15 4.9243e-001 3.0745e-002 + 13 1.25 4.5811e-001 1.1988e-002 + 14 1.35 3.7620e-001 3.9981e-003 + 15 1.45 2.7323e-001 1.1366e-003 + 16 1.55 1.7416e-001 2.7440e-004 + 17 1.65 9.6075e-002 5.6039e-005 + 18 1.75 4.5211e-002 9.6477e-006 + 19 1.85 1.7934e-002 1.3954e-006 + 20 1.95 6.4870e-003 1.7678e-007 diff --git a/ex13c b/ex13c index 2382f363..f361fdd5 100644 --- a/ex13c +++ b/ex13c @@ -1,28 +1,32 @@ TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. 5 layer stagnant zone with finite differences. SOLUTION 0 # 1 mmol/l NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative + units mmol/l + pH 7.0 + + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative # charge imbalance is no problem ... END -SOLUTION 1-121 # Column with KNO3 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 -EXCHANGE 1-121 - -equil 1 - X 1.e-3 +SOLUTION 1-121 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - -gamma 3.5 0.015 + K+ + X- = KX + log_k 0.0 + -gamma 3.5 0.015 +EXCHANGE 1-121 + -equilibrate 1 + X 1.e-3 END +PRINT + -reset false + -echo_input true MIX 1; 1 0.90712; 22 0.09288 MIX 22; 1 0.57098; 22 0.21656; 42 0.21246 MIX 42; 22 0.35027; 42 0.45270; 62 0.19703 @@ -144,36 +148,44 @@ MIX 81; 61 0.38368; 81 0.44579; 101 0.17053 MIX 101; 81 0.46286; 101 0.42143; 121 0.11571 MIX 121; 101 0.81000; 121 0.19000 TRANSPORT - -cells 20 - -shifts 5 - -flow_direction forward - -timest 3600 - -tempr 3.0 - -bcond flux flux - -diffc 0.0 - -length 0.10 - -disp 0.015 - -stag 5 -PRINT - -reset false - -echo true + -cells 20 + -shifts 5 + -flow_direction forward + -time_step 3600 + -boundary_conditions flux flux + -diffusion_coefficient 0.0e-9 + -lengths 0.1 + -dispersivities 0.015 + -stagnant 5 END SOLUTION 0 # Original solution reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 -TRANSPORT - -shifts 10 - -punch_frequency 10 - -punch_cells 1-20 -SELECTED_OUTPUT - -file ex13c.sel - -reset false - -solution - -distance true -USER_PUNCH - -head Cl_mmol Na_mmol -10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +END +SELECTED_OUTPUT + -file ex13c.sel + -reset false + -distance true + -solution +USER_PUNCH + -headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 +TRANSPORT + -shifts 10 + -punch_cells 1-20 + -punch_frequency 10 +USER_GRAPH Example 13C + -headings Distance Na Cl + -chart_title "Dual Porosity, Finite-Difference Approximation" + -axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end END diff --git a/ex13c.out b/ex13c.out index 363fd29a..ccc981c0 100644 --- a/ex13c.out +++ b/ex13c.out @@ -22,12 +22,12 @@ Reading input data for simulation 1. TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. 5 layer stagnant zone with finite differences. SOLUTION 0 # 1 mmol/l NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative END ----- TITLE @@ -46,9 +46,9 @@ Initial solution 0. Elements Molality Moles - Cl 1.000e-03 1.000e-03 - N(5) 1.000e-03 1.000e-03 - Na 1.000e-03 1.000e-03 + Cl 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 + Na 1.000e-003 1.000e-003 ----------------------------Description of solution---------------------------- @@ -57,37 +57,37 @@ Initial solution 0. Specific Conductance (uS/cm, 25 oC) = 192 Density (g/cm3) = 0.99708 Activity of water = 1.000 - Ionic strength = 1.500e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.551e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.500e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.551e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.000e-03 + Electrical balance (eq) = -1.000e-003 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550973e+01 + Total H = 1.110124e+002 + Total O = 5.550973e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019 - H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -Cl 1.000e-03 - Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 -N(5) 1.000e-03 - NO3- 1.000e-03 9.573e-04 -3.000 -3.019 -0.019 -Na 1.000e-03 - Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 - NaOH 6.327e-11 6.329e-11 -10.199 -10.199 0.000 -O(0) 5.111e-04 - O2 2.556e-04 2.556e-04 -3.593 -3.592 0.000 + OH- 1.046e-007 1.001e-007 -6.981 -7.000 -0.019 + H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +Cl 1.000e-003 + Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 +N(5) 1.000e-003 + NO3- 1.000e-003 9.573e-004 -3.000 -3.019 -0.019 +Na 1.000e-003 + Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 + NaOH 6.327e-011 6.329e-011 -10.199 -10.199 0.000 +O(0) 5.111e-004 + O2 2.556e-004 2.556e-004 -3.593 -3.592 0.000 ------------------------------Saturation indices------------------------------- @@ -107,19 +107,19 @@ End of simulation. Reading input data for simulation 2. ------------------------------------ - SOLUTION 1-121 # Column with KNO3 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - EXCHANGE 1-121 - equilibrate 1 - X 1.e-3 + SOLUTION 1-121 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-121 + equilibrate 1 + X 1.e-3 END ------------------------------------------- Beginning of initial solution calculations. @@ -131,8 +131,8 @@ Initial solution 1. Elements Molality Moles - K 1.000e-03 1.000e-03 - N(5) 1.000e-03 1.000e-03 + K 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 ----------------------------Description of solution---------------------------- @@ -141,35 +141,35 @@ Initial solution 1. Specific Conductance (uS/cm, 25 oC) = 141 Density (g/cm3) = 0.99707 Activity of water = 1.000 - Ionic strength = 1.000e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.350e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.350e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.350e-10 + Electrical balance (eq) = -3.350e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550973e+01 + Total H = 1.110124e+002 + Total O = 5.550973e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 - H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 -K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 - KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 -N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 -O(0) 5.112e-04 - O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 + OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016 + H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 + KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 +O(0) 5.112e-004 + O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000 ------------------------------Saturation indices------------------------------- @@ -186,12 +186,12 @@ Beginning of initial exchange-composition calculations. Exchange 1. -X 1.000e-03 mol +X 1.000e-003 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 1.000e-03 1.000e-03 1.000e+00 -0.016 + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 ----------------------------------------- Beginning of batch-reaction calculations. @@ -204,20 +204,20 @@ Using exchange 1. Exchange assemblage after simulation 2. -----------------------------Exchange composition------------------------------ -X 1.000e-03 mol +X 1.000e-003 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 1.000e-03 1.000e-03 1.000e+00 -0.016 - NH4X 5.032e-63 5.032e-63 5.032e-60 -0.016 + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 + NH4X 5.032e-063 5.032e-063 5.032e-060 -0.016 -----------------------------Solution composition------------------------------ Elements Molality Moles - K 1.000e-03 1.000e-03 - N 1.000e-03 1.000e-03 + K 1.000e-003 1.000e-003 + N 1.000e-003 1.000e-003 ----------------------------Description of solution---------------------------- @@ -226,42 +226,42 @@ X 1.000e-03 mol Specific Conductance (uS/cm, 25 oC) = 141 Density (g/cm3) = 0.99707 Activity of water = 1.000 - Ionic strength = 1.000e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.350e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.350e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.350e-10 + Electrical balance (eq) = -3.350e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.550973e+01 + Total H = 1.110124e+002 + Total O = 5.550973e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 - H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 -K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 - KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 - NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 -N(0) 1.351e-19 - N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 -N(3) 2.119e-16 - NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 -N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 -O(0) 5.112e-04 - O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 + OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016 + H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 + KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 + NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 +N(0) 1.351e-019 + N2 6.755e-020 6.756e-020 -19.170 -19.170 0.000 +N(3) 2.119e-016 + NO2- 2.119e-016 2.044e-016 -15.674 -15.689 -0.016 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 +O(0) 5.112e-004 + O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000 ------------------------------Saturation indices------------------------------- @@ -282,6 +282,8 @@ End of simulation. Reading input data for simulation 3. ------------------------------------ + PRINT + reset false MIX 1 1 0.90712 22 0.09288 @@ -723,37 +725,46 @@ Reading input data for simulation 3. 101 0.81000 121 0.19000 TRANSPORT - cells 20 - shifts 5 - flow_direction forward - timest 3600 - tempr 3.0 - bcond flux flux - diffc 0.0 - length 0.10 - disp 0.015 - stagnant 5 - PRINT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0e-9 + lengths 0.1 + dispersivities 0.015 + stagnant 5 + END WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - reset false - END SOLUTION 0 # Original solution reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - TRANSPORT - shifts 10 - punch_frequency 10 - punch_cells 1-20 - SELECTED_OUTPUT - file ex13c.sel - reset false - solution - distance true - USER_PUNCH - heading Cl_mmol Na_mmol - 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + END + SELECTED_OUTPUT + file ex13c.sel + reset false + distance true + solution + USER_PUNCH + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH Example 13C + -headings Distance Na Cl + -chart_title "Dual Porosity, Finite-Difference Approximation" + -axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end END diff --git a/ex13c.sel b/ex13c.sel index 7969e528..28853fa1 100644 --- a/ex13c.sel +++ b/ex13c.sel @@ -1,42 +1,41 @@ soln dist_x Cl_mmol Na_mmol - 0 -99 0.0000e+00 0.0000e+00 - 1 0.05 9.7683e-01 8.8829e-01 - 2 0.15 9.4255e-01 6.9066e-01 - 3 0.25 8.7253e-01 4.2503e-01 - 4 0.35 7.2600e-01 1.9091e-01 - 5 0.45 4.8246e-01 5.8021e-02 - 6 0.55 2.2239e-01 1.1177e-02 - 7 0.65 6.5489e-02 1.3256e-03 - 8 0.75 1.1639e-02 9.3569e-05 - 9 0.85 1.1350e-03 3.6065e-06 - 10 0.95 4.6646e-05 5.8485e-08 - 11 1.05 0.0000e+00 0.0000e+00 - 12 1.15 0.0000e+00 0.0000e+00 - 13 1.25 0.0000e+00 0.0000e+00 - 14 1.35 0.0000e+00 0.0000e+00 - 15 1.45 0.0000e+00 0.0000e+00 - 16 1.55 0.0000e+00 0.0000e+00 - 17 1.65 0.0000e+00 0.0000e+00 - 18 1.75 0.0000e+00 0.0000e+00 - 19 1.85 0.0000e+00 0.0000e+00 - 20 1.95 0.0000e+00 0.0000e+00 - 1 0.05 4.7101e-03 1.6916e-02 - 2 0.15 1.0234e-02 4.9729e-02 - 3 0.25 1.8109e-02 1.0883e-01 - 4 0.35 2.9565e-02 1.9194e-01 - 5 0.45 4.7408e-02 2.7841e-01 - 6 0.55 7.7191e-02 3.3492e-01 - 7 0.65 1.2832e-01 3.3632e-01 - 8 0.75 2.1109e-01 2.8375e-01 - 9 0.85 3.2572e-01 2.0251e-01 - 10 0.95 4.4908e-01 1.2304e-01 - 11 1.05 5.3819e-01 6.3977e-02 - 12 1.15 5.5716e-01 2.8554e-02 - 13 1.25 5.0158e-01 1.0943e-02 - 14 1.35 3.9581e-01 3.5935e-03 - 15 1.45 2.7424e-01 1.0078e-03 - 16 1.55 1.6586e-01 2.4047e-04 - 17 1.65 8.6688e-02 4.8621e-05 - 18 1.75 3.8743e-02 8.3007e-06 - 19 1.85 1.4669e-02 1.1922e-06 - 20 1.95 5.0940e-03 1.5016e-07 + 1 0.05 9.7683e-001 8.8829e-001 + 2 0.15 9.4255e-001 6.9066e-001 + 3 0.25 8.7253e-001 4.2503e-001 + 4 0.35 7.2600e-001 1.9091e-001 + 5 0.45 4.8246e-001 5.8021e-002 + 6 0.55 2.2239e-001 1.1177e-002 + 7 0.65 6.5489e-002 1.3256e-003 + 8 0.75 1.1639e-002 9.3569e-005 + 9 0.85 1.1350e-003 3.6065e-006 + 10 0.95 4.6646e-005 5.8485e-008 + 11 1.05 0.0000e+000 0.0000e+000 + 12 1.15 0.0000e+000 0.0000e+000 + 13 1.25 0.0000e+000 0.0000e+000 + 14 1.35 0.0000e+000 0.0000e+000 + 15 1.45 0.0000e+000 0.0000e+000 + 16 1.55 0.0000e+000 0.0000e+000 + 17 1.65 0.0000e+000 0.0000e+000 + 18 1.75 0.0000e+000 0.0000e+000 + 19 1.85 0.0000e+000 0.0000e+000 + 20 1.95 0.0000e+000 0.0000e+000 + 1 0.05 4.7101e-003 1.6916e-002 + 2 0.15 1.0234e-002 4.9729e-002 + 3 0.25 1.8109e-002 1.0883e-001 + 4 0.35 2.9565e-002 1.9194e-001 + 5 0.45 4.7408e-002 2.7841e-001 + 6 0.55 7.7191e-002 3.3492e-001 + 7 0.65 1.2832e-001 3.3632e-001 + 8 0.75 2.1109e-001 2.8375e-001 + 9 0.85 3.2572e-001 2.0251e-001 + 10 0.95 4.4908e-001 1.2304e-001 + 11 1.05 5.3819e-001 6.3977e-002 + 12 1.15 5.5716e-001 2.8554e-002 + 13 1.25 5.0158e-001 1.0943e-002 + 14 1.35 3.9581e-001 3.5935e-003 + 15 1.45 2.7424e-001 1.0078e-003 + 16 1.55 1.6586e-001 2.4047e-004 + 17 1.65 8.6688e-002 4.8621e-005 + 18 1.75 3.8743e-002 8.3007e-006 + 19 1.85 1.4669e-002 1.1922e-006 + 20 1.95 5.0940e-003 1.5016e-007 diff --git a/ex14 b/ex14 index f6db8218..ae1676d2 100644 --- a/ex14 +++ b/ex14 @@ -1,15 +1,36 @@ +DATABASE ../database/wateq4f.dat TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions -*********** -PLEASE NOTE: This problem requires database file wateq4f.dat! - Arsenic data of Archer and Nordstrom (2002) included in - wateq4f.dat (PHREEQC Version 2.8). - Results differ from WRIR 99-4259 because of revised data. -*********** +# +# Use phreeqc.dat +# Dzombak and Morel (1990) aqueous and surface complexation models for arsenic +# are defined here +# +SURFACE_MASTER_SPECIES + Surf SurfOH SURFACE_SPECIES - Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ - log_k -15. - Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ - log_k -15. + SurfOH = SurfOH + log_k 0.0 + SurfOH + H+ = SurfOH2+ + log_k 7.29 + SurfOH = SurfO- + H+ + log_k -8.93 + SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O + log_k 29.31 + SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O + log_k 23.51 + SurfOH + AsO4-3 = SurfOHAsO4-3 + log_k 10.58 +SOLUTION_MASTER_SPECIES + As H3AsO4 -1.0 74.9216 74.9216 +SOLUTION_SPECIES + H3AsO4 = H3AsO4 + log_k 0.0 + H3AsO4 = AsO4-3 + 3H+ + log_k -20.7 + H+ + AsO4-3 = HAsO4-2 + log_k 11.50 + 2H+ + AsO4-3 = H2AsO4- + log_k 18.46 SOLUTION 1 Brine pH 5.713 pe 4.0 O2(g) -0.7 @@ -21,7 +42,7 @@ SOLUTION 1 Brine Cl 6.642 charge C .00396 S .004725 - As .05 umol/kgw + As .025 umol/kgw END USE solution 1 EQUILIBRIUM_PHASES 1 @@ -34,8 +55,8 @@ SELECTED_OUTPUT -reset false -step USER_PUNCH - -head m_Ca m_Mg m_Na umol_As pH -10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+") + -head m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs + 10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+"), SURF("As", "Surf")*1000 END PRINT # skips print of initial exchange and initial surface to the selected-output file @@ -46,7 +67,7 @@ EXCHANGE 1 SURFACE 1 -equil solution 1 # assumes 1/10 of iron is HFO - Hfo_w 0.07 600. 30. + SurfOH 0.07 600. 30. END SOLUTION 0 20 x precipitation pH 4.6 @@ -70,5 +91,14 @@ PRINT ADVECTION -cells 1 -shifts 200 - -print_frequency 20 + -print_frequency 200 +USER_GRAPH Example 14 + -headings PV As(ppb) Ca(M) Mg(M) Na(M) pH + -chart_title "Chemical Evolution of the Central Oklahoma Aquifer" + -axis_titles "PORE VOLUMES OR SHIFT NUMBER" "Log(CONCENTRATION, IN PPB OR MOLAL)" "pH" + -axis_scale x_axis 0 200 + -axis_scale y_axis 1e-6 100 auto auto Log + 10 GRAPH_X STEP_NO + 20 GRAPH_Y TOT("As") * 74.92e6, TOT("Ca"), TOT("Mg"), TOT("Na") + 30 GRAPH_SY -LA("H+") END diff --git a/ex14.out b/ex14.out index 47469643..8aab299c 100644 --- a/ex14.out +++ b/ex14.out @@ -19,18 +19,34 @@ Reading data base. Reading input data for simulation 1. ------------------------------------ + DATABASE ../database/wateq4f.dat TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions - *********** - PLEASE NOTE: This problem requires database file wateq4f.dat! - Arsenic data of Archer and Nordstrom (2002) included in - wateq4f.dat (PHREEQC Version 2.8). - Results differ from WRIR 99-4259 because of revised data. - *********** + SURFACE_MASTER_SPECIES + Surf SurfOH SURFACE_SPECIES - Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ - log_k -15. - Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ - log_k -15. + SurfOH = SurfOH + log_k 0.0 + SurfOH + H+ = SurfOH2+ + log_k 7.29 + SurfOH = SurfO- + H+ + log_k -8.93 + SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O + log_k 29.31 + SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O + log_k 23.51 + SurfOH + AsO4-3 = SurfOHAsO4-3 + log_k 10.58 + SOLUTION_MASTER_SPECIES + As H3AsO4 -1.0 74.9216 74.9216 + SOLUTION_SPECIES + H3AsO4 = H3AsO4 + log_k 0.0 + H3AsO4 = AsO4-3 + 3H+ + log_k -20.7 + H+ + AsO4-3 = HAsO4-2 + log_k 11.50 + 2H+ + AsO4-3 = H2AsO4- + log_k 18.46 SOLUTION 1 Brine pH 5.713 pe 4.0 O2(g) -0.7 @@ -42,19 +58,13 @@ Reading input data for simulation 1. Cl 6.642 charge C .00396 S .004725 - As .05 umol/kgw + As .025 umol/kgw END ----- TITLE ----- Example 14.--Transport with equilibrium_phases, exchange, and surface reactions -*********** -PLEASE NOTE: This problem requires database file wateq4f.dat! - Arsenic data of Archer and Nordstrom (2002) included in - wateq4f.dat (PHREEQC Version 2.8). - Results differ from WRIR 99-4259 because of revised data. -*********** ------------------------------------------- Beginning of initial solution calculations. @@ -66,105 +76,105 @@ Initial solution 1. Brine Elements Molality Moles - As 5.000e-08 5.000e-08 - C 3.960e-03 3.960e-03 - Ca 4.655e-01 4.655e-01 - Cl 6.642e+00 6.642e+00 Charge balance - Mg 1.609e-01 1.609e-01 - Na 5.402e+00 5.402e+00 - S 4.725e-03 4.725e-03 + As 2.500e-008 2.500e-008 + C 3.960e-003 3.960e-003 + Ca 4.655e-001 4.655e-001 + Cl 6.642e+000 6.642e+000 Charge balance + Mg 1.609e-001 1.609e-001 + Na 5.402e+000 5.402e+000 + S 4.725e-003 4.725e-003 ----------------------------Description of solution---------------------------- pH = 5.713 pe = 14.962 Equilibrium with O2(g) Activity of water = 0.785 - Ionic strength = 7.269e+00 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.333e-03 - Total CO2 (mol/kg) = 3.960e-03 + Ionic strength = 7.269e+000 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.333e-003 + Total CO2 (mol/kg) = 3.960e-003 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.245e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Electrical balance (eq) = -3.670e-010 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 - Total H = 1.110158e+02 - Total O = 5.553646e+01 + Total H = 1.110158e+002 + Total O = 5.553646e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.755e-06 1.936e-06 -5.560 -5.713 -0.153 - OH- 7.396e-10 4.056e-09 -9.131 -8.392 0.739 - H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 -As(3) 2.537e-33 - H3AsO3 2.536e-33 1.352e-32 -32.596 -31.869 0.727 - H2AsO3- 9.013e-37 4.943e-36 -36.045 -35.306 0.739 - H4AsO3+ 2.365e-39 1.297e-38 -38.626 -37.887 0.739 - HAsO3-2 0.000e+00 0.000e+00 -47.249 -44.293 2.956 - AsO3-3 0.000e+00 0.000e+00 -60.932 -54.280 6.652 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -302.484 -301.745 0.739 - As3S4(HS)2- 0.000e+00 0.000e+00 -898.883 -898.144 0.739 -As(5) 5.000e-08 - H2AsO4- 4.997e-08 2.740e-07 -7.301 -6.562 0.739 - H3AsO4 1.986e-11 1.059e-10 -10.702 -9.975 0.727 - HAsO4-2 1.082e-11 9.791e-09 -10.966 -8.009 2.956 - AsO4-3 2.522e-21 1.132e-14 -20.598 -13.946 6.652 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -143.997 -143.270 0.727 -C(4) 3.960e-03 - HCO3- 1.045e-03 6.049e-04 -2.981 -3.218 -0.238 - CaHCO3+ 1.002e-03 5.494e-03 -2.999 -2.260 0.739 - MgHCO3+ 6.754e-04 3.704e-03 -3.170 -2.431 0.739 - CO2 6.296e-04 3.357e-03 -3.201 -2.474 0.727 - NaHCO3 6.026e-04 3.213e-03 -3.220 -2.493 0.727 - CaCO3 3.278e-06 1.748e-05 -5.484 -4.758 0.727 - MgCO3 1.372e-06 7.316e-06 -5.863 -5.136 0.727 - NaCO3- 4.698e-07 2.577e-06 -6.328 -5.589 0.739 - CO3-2 1.307e-07 1.465e-08 -6.884 -7.834 -0.950 -Ca 4.655e-01 - Ca+2 4.629e-01 7.121e-01 -0.335 -0.147 0.187 - CaSO4 1.606e-03 8.565e-03 -2.794 -2.067 0.727 - CaHCO3+ 1.002e-03 5.494e-03 -2.999 -2.260 0.739 - CaCO3 3.278e-06 1.748e-05 -5.484 -4.758 0.727 - CaHSO4+ 1.772e-08 9.716e-08 -7.752 -7.012 0.739 - CaOH+ 8.731e-09 4.788e-08 -8.059 -7.320 0.739 -Cl 6.642e+00 - Cl- 6.642e+00 3.947e+00 0.822 0.596 -0.226 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 -Mg 1.609e-01 - Mg+2 1.588e-01 5.233e-01 -0.799 -0.281 0.518 - MgSO4 1.387e-03 7.395e-03 -2.858 -2.131 0.727 - MgHCO3+ 6.754e-04 3.704e-03 -3.170 -2.431 0.739 - MgCO3 1.372e-06 7.316e-06 -5.863 -5.136 0.727 - MgOH+ 1.404e-07 7.698e-07 -6.853 -6.114 0.739 -Na 5.402e+00 - Na+ 5.401e+00 9.445e+00 0.732 0.975 0.243 - NaHCO3 6.026e-04 3.213e-03 -3.220 -2.493 0.727 - NaSO4- 5.203e-04 2.854e-03 -3.284 -2.545 0.739 - NaCO3- 4.698e-07 2.577e-06 -6.328 -5.589 0.739 -O(0) 9.589e-05 - O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 -S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -140.704 -139.977 0.727 - HS- 0.000e+00 0.000e+00 -141.945 -141.206 0.739 - S5-2 0.000e+00 0.000e+00 -144.615 -145.088 -0.473 - S4-2 0.000e+00 0.000e+00 -144.764 -145.322 -0.558 - S6-2 0.000e+00 0.000e+00 -144.964 -145.374 -0.410 - S3-2 0.000e+00 0.000e+00 -148.095 -148.775 -0.680 - S2-2 0.000e+00 0.000e+00 -149.207 -150.021 -0.813 - S-2 0.000e+00 0.000e+00 -151.367 -148.411 2.956 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -302.484 -301.745 0.739 - As3S4(HS)2- 0.000e+00 0.000e+00 -898.883 -898.144 0.739 -S(6) 4.725e-03 - CaSO4 1.606e-03 8.565e-03 -2.794 -2.067 0.727 - MgSO4 1.387e-03 7.395e-03 -2.858 -2.131 0.727 - SO4-2 1.211e-03 6.028e-05 -2.917 -4.220 -1.303 - NaSO4- 5.203e-04 2.854e-03 -3.284 -2.545 0.739 - CaHSO4+ 1.772e-08 9.716e-08 -7.752 -7.012 0.739 - HSO4- 2.069e-09 1.135e-08 -8.684 -7.945 0.739 + H+ 2.755e-006 1.936e-006 -5.560 -5.713 -0.153 + OH- 7.396e-010 4.056e-009 -9.131 -8.392 0.739 + H2O 5.551e+001 7.846e-001 1.744 -0.105 0.000 +As(3) 1.105e-033 + H3AsO3 1.104e-033 5.888e-033 -32.957 -32.230 0.727 + H2AsO3- 3.925e-037 2.152e-036 -36.406 -35.667 0.739 + H4AsO3+ 1.030e-039 5.649e-039 -38.987 -38.248 0.739 + HAsO3-2 0.000e+000 0.000e+000 -47.611 -44.654 2.956 + AsO3-3 0.000e+000 0.000e+000 -61.293 -54.641 6.652 + AsS(OH)(HS)- 0.000e+000 0.000e+000 -302.845 -302.106 0.739 + As3S4(HS)2- 0.000e+000 0.000e+000 -899.967 -899.227 0.739 +As(5) 2.500e-008 + H2AsO4- 2.498e-008 1.370e-007 -7.602 -6.863 0.739 + H3AsO4 8.647e-012 4.611e-011 -11.063 -10.336 0.727 + HAsO4-2 8.576e-012 7.758e-009 -11.067 -8.110 2.956 + AsO4-3 2.823e-021 1.267e-014 -20.549 -13.897 6.652 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -143.997 -143.270 0.727 +C(4) 3.960e-003 + HCO3- 1.045e-003 6.049e-004 -2.981 -3.218 -0.238 + CaHCO3+ 1.002e-003 5.494e-003 -2.999 -2.260 0.739 + MgHCO3+ 6.754e-004 3.704e-003 -3.170 -2.431 0.739 + CO2 6.296e-004 3.357e-003 -3.201 -2.474 0.727 + NaHCO3 6.026e-004 3.213e-003 -3.220 -2.493 0.727 + CaCO3 3.278e-006 1.748e-005 -5.484 -4.758 0.727 + MgCO3 1.372e-006 7.316e-006 -5.863 -5.136 0.727 + NaCO3- 4.698e-007 2.577e-006 -6.328 -5.589 0.739 + CO3-2 1.307e-007 1.465e-008 -6.884 -7.834 -0.950 +Ca 4.655e-001 + Ca+2 4.629e-001 7.121e-001 -0.335 -0.147 0.187 + CaSO4 1.606e-003 8.565e-003 -2.794 -2.067 0.727 + CaHCO3+ 1.002e-003 5.494e-003 -2.999 -2.260 0.739 + CaCO3 3.278e-006 1.748e-005 -5.484 -4.758 0.727 + CaHSO4+ 1.772e-008 9.716e-008 -7.752 -7.012 0.739 + CaOH+ 8.731e-009 4.788e-008 -8.059 -7.320 0.739 +Cl 6.642e+000 + Cl- 6.642e+000 3.947e+000 0.822 0.596 -0.226 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -45.226 -44.499 0.727 +Mg 1.609e-001 + Mg+2 1.588e-001 5.233e-001 -0.799 -0.281 0.518 + MgSO4 1.387e-003 7.395e-003 -2.858 -2.131 0.727 + MgHCO3+ 6.754e-004 3.704e-003 -3.170 -2.431 0.739 + MgCO3 1.372e-006 7.316e-006 -5.863 -5.136 0.727 + MgOH+ 1.404e-007 7.698e-007 -6.853 -6.114 0.739 +Na 5.402e+000 + Na+ 5.401e+000 9.445e+000 0.732 0.975 0.243 + NaHCO3 6.026e-004 3.213e-003 -3.220 -2.493 0.727 + NaSO4- 5.203e-004 2.854e-003 -3.284 -2.545 0.739 + NaCO3- 4.698e-007 2.577e-006 -6.328 -5.589 0.739 +O(0) 9.589e-005 + O2 4.795e-005 2.556e-004 -4.319 -3.592 0.727 +S(-2) 0.000e+000 + H2S 0.000e+000 0.000e+000 -140.704 -139.977 0.727 + HS- 0.000e+000 0.000e+000 -141.945 -141.206 0.739 + S5-2 0.000e+000 0.000e+000 -144.615 -145.088 -0.473 + S4-2 0.000e+000 0.000e+000 -144.764 -145.322 -0.558 + S6-2 0.000e+000 0.000e+000 -144.964 -145.374 -0.410 + S3-2 0.000e+000 0.000e+000 -148.095 -148.775 -0.680 + S2-2 0.000e+000 0.000e+000 -149.207 -150.021 -0.813 + S-2 0.000e+000 0.000e+000 -151.367 -148.411 2.956 + AsS(OH)(HS)- 0.000e+000 0.000e+000 -302.845 -302.106 0.739 + As3S4(HS)2- 0.000e+000 0.000e+000 -899.967 -899.227 0.739 +S(6) 4.725e-003 + CaSO4 1.606e-003 8.565e-003 -2.794 -2.067 0.727 + MgSO4 1.387e-003 7.395e-003 -2.858 -2.131 0.727 + SO4-2 1.211e-003 6.028e-005 -2.917 -4.220 -1.303 + NaSO4- 5.203e-004 2.854e-003 -3.284 -2.545 0.739 + CaHSO4+ 1.772e-008 9.716e-008 -7.752 -7.012 0.739 + HSO4- 2.069e-009 1.135e-008 -8.684 -7.945 0.739 ------------------------------Saturation indices------------------------------- @@ -172,16 +182,16 @@ S(6) 4.725e-03 Anhydrite -0.01 -4.37 -4.36 CaSO4 Aragonite 0.35 -7.98 -8.34 CaCO3 - Arsenolite -62.04 -63.42 -1.38 As2O3 + Arsenolite -62.76 -64.14 -1.38 As2O3 Artinite -7.10 2.50 9.60 MgCO3:Mg(OH)2:3H2O - As2O5(cr) -27.86 -19.63 8.23 As2O5 - As2S3(am) -458.96 -503.86 -44.90 As2S3 - As_native -81.04 -93.58 -12.53 As + As2O5(cr) -28.58 -20.36 8.23 As2O5 + As2S3(am) -459.68 -504.58 -44.90 As2S3 + As_native -81.41 -93.94 -12.53 As Brucite -5.91 10.93 16.84 Mg(OH)2 - Ca3(AsO4)2:4w -9.85 -28.76 -18.91 Ca3(AsO4)2:4H2O + Ca3(AsO4)2:4w -9.75 -28.66 -18.91 Ca3(AsO4)2:4H2O Calcite 0.50 -7.98 -8.48 CaCO3 CH4(g) -140.41 -143.27 -2.86 CH4 - Claudetite -62.08 -63.42 -1.34 As2O3 + Claudetite -62.80 -64.14 -1.34 As2O3 CO2(g) -1.01 -2.47 -1.47 CO2 Dolomite 0.99 -16.10 -17.09 CaMg(CO3)2 Dolomite(d) 0.44 -16.10 -16.54 CaMg(CO3)2 @@ -199,12 +209,12 @@ S(6) 4.725e-03 Natron -5.63 -6.94 -1.31 Na2CO3:10H2O Nesquehonite -2.81 -8.43 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 - Orpiment -457.56 -503.86 -46.30 As2S3 + Orpiment -458.28 -504.58 -46.30 As2S3 Portlandite -11.73 11.07 22.80 Ca(OH)2 - Realgar -179.20 -199.15 -19.94 AsS + Realgar -179.56 -199.51 -19.94 AsS Sulfur -103.46 -118.49 -15.03 S Thenardite -2.09 -2.27 -0.18 Na2SO4 - Thermonatrite -6.11 -5.99 0.12 Na2CO3:H2O + Thermonatrite -6.11 -5.99 0.13 Na2CO3:H2O Trona -7.54 -8.34 -0.80 NaHCO3:Na2CO3:2H2O @@ -226,8 +236,8 @@ Reading input data for simulation 2. reset false step USER_PUNCH - heading m_Ca m_Mg m_Na umol_As pH - 10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+") + heading m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs + 10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+"), SURF("As", "Surf")*1000 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -243,112 +253,112 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.00 -8.48 -8.48 1.000e-01 1.020e-01 1.982e-03 -Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04 +Calcite 0.00 -8.48 -8.48 1.000e-001 1.020e-001 1.982e-003 +Dolomite -0.00 -17.09 -17.09 1.600e+000 1.599e+000 -7.679e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles - As 5.000e-08 5.000e-08 - C 3.514e-03 3.514e-03 - Ca 4.643e-01 4.643e-01 - Cl 6.642e+00 6.642e+00 - Mg 1.617e-01 1.617e-01 - Na 5.402e+00 5.402e+00 - S 4.725e-03 4.725e-03 + As 2.500e-008 2.500e-008 + C 3.514e-003 3.514e-003 + Ca 4.643e-001 4.643e-001 + Cl 6.642e+000 6.642e+000 + Mg 1.617e-001 1.617e-001 + Na 5.402e+000 5.402e+000 + S 4.725e-003 4.725e-003 ----------------------------Description of solution---------------------------- pH = 5.350 Charge balance pe = 15.325 Adjusted to redox equilibrium Activity of water = 0.785 - Ionic strength = 7.269e+00 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.441e-03 - Total CO2 (mol/kg) = 3.514e-03 + Ionic strength = 7.269e+000 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.441e-003 + Total CO2 (mol/kg) = 3.514e-003 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.252e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Electrical balance (eq) = -3.670e-010 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 4 - Total H = 1.110158e+02 - Total O = 5.553513e+01 + Total H = 1.110158e+002 + Total O = 5.553513e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 6.361e-06 4.471e-06 -5.196 -5.350 -0.153 - OH- 3.204e-10 1.757e-09 -9.494 -8.755 0.739 - H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 -As(3) 5.853e-33 - H3AsO3 5.852e-33 3.120e-32 -32.233 -31.506 0.727 - H2AsO3- 9.010e-37 4.941e-36 -36.045 -35.306 0.739 - H4AsO3+ 1.260e-38 6.912e-38 -37.899 -37.160 0.739 - HAsO3-2 0.000e+00 0.000e+00 -47.613 -44.657 2.956 - AsO3-3 0.000e+00 0.000e+00 -61.659 -55.007 6.652 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -301.031 -300.292 0.739 - As3S4(HS)2- 0.000e+00 0.000e+00 -893.799 -893.060 0.739 -As(5) 5.000e-08 - H2AsO4- 4.995e-08 2.739e-07 -7.301 -6.562 0.739 - H3AsO4 4.583e-11 2.443e-10 -10.339 -9.612 0.727 - HAsO4-2 4.687e-12 4.238e-09 -11.329 -8.373 2.956 - AsO4-3 4.733e-22 2.122e-15 -21.325 -14.673 6.652 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -143.767 -143.040 0.727 -C(4) 3.514e-03 - CO2 1.068e-03 5.694e-03 -2.971 -2.245 0.727 - HCO3- 7.680e-04 4.444e-04 -3.115 -3.352 -0.238 - CaHCO3+ 7.345e-04 4.028e-03 -3.134 -2.395 0.739 - MgHCO3+ 4.991e-04 2.737e-03 -3.302 -2.563 0.739 - NaHCO3 4.428e-04 2.361e-03 -3.354 -2.627 0.727 - CaCO3 1.041e-06 5.550e-06 -5.983 -5.256 0.727 - MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 - NaCO3- 1.495e-07 8.199e-07 -6.825 -6.086 0.739 - CO3-2 4.158e-08 4.662e-09 -7.381 -8.331 -0.950 -Ca 4.643e-01 - Ca+2 4.619e-01 7.106e-01 -0.335 -0.148 0.187 - CaSO4 1.601e-03 8.538e-03 -2.796 -2.069 0.727 - CaHCO3+ 7.345e-04 4.028e-03 -3.134 -2.395 0.739 - CaCO3 1.041e-06 5.550e-06 -5.983 -5.256 0.727 - CaHSO4+ 4.078e-08 2.236e-07 -7.390 -6.650 0.739 - CaOH+ 3.774e-09 2.069e-08 -8.423 -7.684 0.739 -Cl 6.642e+00 - Cl- 6.642e+00 3.947e+00 0.822 0.596 -0.226 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 -Mg 1.617e-01 - Mg+2 1.598e-01 5.263e-01 -0.796 -0.279 0.518 - MgSO4 1.394e-03 7.430e-03 -2.856 -2.129 0.727 - MgHCO3+ 4.991e-04 2.737e-03 -3.302 -2.563 0.739 - MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 - MgOH+ 6.115e-08 3.353e-07 -7.214 -6.475 0.739 -Na 5.402e+00 - Na+ 5.401e+00 9.445e+00 0.732 0.975 0.243 - NaSO4- 5.199e-04 2.851e-03 -3.284 -2.545 0.739 - NaHCO3 4.428e-04 2.361e-03 -3.354 -2.627 0.727 - NaCO3- 1.495e-07 8.199e-07 -6.825 -6.086 0.739 -O(0) 9.589e-05 - O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 -S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -139.978 -139.251 0.727 - HS- 0.000e+00 0.000e+00 -141.582 -140.843 0.739 - S5-2 0.000e+00 0.000e+00 -144.616 -145.088 -0.473 - S4-2 0.000e+00 0.000e+00 -144.765 -145.322 -0.558 - S6-2 0.000e+00 0.000e+00 -144.964 -145.374 -0.410 - S3-2 0.000e+00 0.000e+00 -148.095 -148.775 -0.680 - S2-2 0.000e+00 0.000e+00 -149.208 -150.021 -0.813 - S-2 0.000e+00 0.000e+00 -151.367 -148.411 2.956 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -301.031 -300.292 0.739 - As3S4(HS)2- 0.000e+00 0.000e+00 -893.799 -893.060 0.739 -S(6) 4.725e-03 - CaSO4 1.601e-03 8.538e-03 -2.796 -2.069 0.727 - MgSO4 1.394e-03 7.430e-03 -2.856 -2.129 0.727 - SO4-2 1.210e-03 6.022e-05 -2.917 -4.220 -1.303 - NaSO4- 5.199e-04 2.851e-03 -3.284 -2.545 0.739 - CaHSO4+ 4.078e-08 2.236e-07 -7.390 -6.650 0.739 - HSO4- 4.774e-09 2.618e-08 -8.321 -7.582 0.739 + H+ 6.361e-006 4.471e-006 -5.196 -5.350 -0.153 + OH- 3.204e-010 1.757e-009 -9.494 -8.755 0.739 + H2O 5.551e+001 7.846e-001 1.744 -0.105 0.000 +As(3) 2.549e-033 + H3AsO3 2.549e-033 1.359e-032 -32.594 -31.867 0.727 + H2AsO3- 3.924e-037 2.152e-036 -36.406 -35.667 0.739 + H4AsO3+ 5.489e-039 3.010e-038 -38.260 -37.521 0.739 + HAsO3-2 0.000e+000 0.000e+000 -47.974 -45.018 2.956 + AsO3-3 0.000e+000 0.000e+000 -62.020 -55.368 6.652 + AsS(OH)(HS)- 0.000e+000 0.000e+000 -301.392 -300.653 0.739 + As3S4(HS)2- 0.000e+000 0.000e+000 -894.882 -894.143 0.739 +As(5) 2.500e-008 + H2AsO4- 2.498e-008 1.370e-007 -7.602 -6.863 0.739 + H3AsO4 1.996e-011 1.064e-010 -10.700 -9.973 0.727 + HAsO4-2 3.715e-012 3.359e-009 -11.430 -8.474 2.956 + AsO4-3 5.299e-022 2.376e-015 -21.276 -14.624 6.652 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -143.767 -143.040 0.727 +C(4) 3.514e-003 + CO2 1.068e-003 5.694e-003 -2.971 -2.245 0.727 + HCO3- 7.680e-004 4.444e-004 -3.115 -3.352 -0.238 + CaHCO3+ 7.345e-004 4.028e-003 -3.134 -2.395 0.739 + MgHCO3+ 4.991e-004 2.737e-003 -3.302 -2.563 0.739 + NaHCO3 4.428e-004 2.361e-003 -3.354 -2.627 0.727 + CaCO3 1.041e-006 5.550e-006 -5.983 -5.256 0.727 + MgCO3 4.392e-007 2.341e-006 -6.357 -5.631 0.727 + NaCO3- 1.495e-007 8.199e-007 -6.825 -6.086 0.739 + CO3-2 4.158e-008 4.662e-009 -7.381 -8.331 -0.950 +Ca 4.643e-001 + Ca+2 4.619e-001 7.106e-001 -0.335 -0.148 0.187 + CaSO4 1.601e-003 8.538e-003 -2.796 -2.069 0.727 + CaHCO3+ 7.345e-004 4.028e-003 -3.134 -2.395 0.739 + CaCO3 1.041e-006 5.550e-006 -5.983 -5.256 0.727 + CaHSO4+ 4.078e-008 2.236e-007 -7.390 -6.650 0.739 + CaOH+ 3.774e-009 2.069e-008 -8.423 -7.684 0.739 +Cl 6.642e+000 + Cl- 6.642e+000 3.947e+000 0.822 0.596 -0.226 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -45.226 -44.499 0.727 +Mg 1.617e-001 + Mg+2 1.598e-001 5.263e-001 -0.796 -0.279 0.518 + MgSO4 1.394e-003 7.430e-003 -2.856 -2.129 0.727 + MgHCO3+ 4.991e-004 2.737e-003 -3.302 -2.563 0.739 + MgCO3 4.392e-007 2.341e-006 -6.357 -5.631 0.727 + MgOH+ 6.115e-008 3.353e-007 -7.214 -6.475 0.739 +Na 5.402e+000 + Na+ 5.401e+000 9.445e+000 0.732 0.975 0.243 + NaSO4- 5.199e-004 2.851e-003 -3.284 -2.545 0.739 + NaHCO3 4.428e-004 2.361e-003 -3.354 -2.627 0.727 + NaCO3- 1.495e-007 8.199e-007 -6.825 -6.086 0.739 +O(0) 9.589e-005 + O2 4.795e-005 2.556e-004 -4.319 -3.592 0.727 +S(-2) 0.000e+000 + H2S 0.000e+000 0.000e+000 -139.978 -139.251 0.727 + HS- 0.000e+000 0.000e+000 -141.582 -140.843 0.739 + S5-2 0.000e+000 0.000e+000 -144.616 -145.088 -0.473 + S4-2 0.000e+000 0.000e+000 -144.765 -145.322 -0.558 + S6-2 0.000e+000 0.000e+000 -144.964 -145.374 -0.410 + S3-2 0.000e+000 0.000e+000 -148.095 -148.775 -0.680 + S2-2 0.000e+000 0.000e+000 -149.208 -150.021 -0.813 + S-2 0.000e+000 0.000e+000 -151.367 -148.411 2.956 + AsS(OH)(HS)- 0.000e+000 0.000e+000 -301.392 -300.653 0.739 + As3S4(HS)2- 0.000e+000 0.000e+000 -894.882 -894.143 0.739 +S(6) 4.725e-003 + CaSO4 1.601e-003 8.538e-003 -2.796 -2.069 0.727 + MgSO4 1.394e-003 7.430e-003 -2.856 -2.129 0.727 + SO4-2 1.210e-003 6.022e-005 -2.917 -4.220 -1.303 + NaSO4- 5.199e-004 2.851e-003 -3.284 -2.545 0.739 + CaHSO4+ 4.078e-008 2.236e-007 -7.390 -6.650 0.739 + HSO4- 4.774e-009 2.618e-008 -8.321 -7.582 0.739 ------------------------------Saturation indices------------------------------- @@ -356,16 +366,16 @@ S(6) 4.725e-03 Anhydrite -0.01 -4.37 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Arsenolite -61.32 -62.70 -1.38 As2O3 + Arsenolite -62.04 -63.42 -1.38 As2O3 Artinite -8.32 1.28 9.60 MgCO3:Mg(OH)2:3H2O - As2O5(cr) -27.14 -18.91 8.23 As2O5 - As2S3(am) -456.06 -500.96 -44.90 As2S3 - As_native -80.68 -93.21 -12.53 As + As2O5(cr) -27.86 -19.63 8.23 As2O5 + As2S3(am) -456.78 -501.68 -44.90 As2S3 + As_native -81.04 -93.57 -12.53 As Brucite -6.63 10.21 16.84 Mg(OH)2 - Ca3(AsO4)2:4w -11.31 -30.21 -18.91 Ca3(AsO4)2:4H2O - Calcite -0.00 -8.48 -8.48 CaCO3 + Ca3(AsO4)2:4w -11.21 -30.12 -18.91 Ca3(AsO4)2:4H2O + Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -140.18 -143.04 -2.86 CH4 - Claudetite -61.36 -62.70 -1.34 As2O3 + Claudetite -62.08 -63.42 -1.34 As2O3 CO2(g) -0.78 -2.24 -1.47 CO2 Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 @@ -383,12 +393,12 @@ S(6) 4.725e-03 Natron -6.12 -7.43 -1.31 Na2CO3:10H2O Nesquehonite -3.31 -8.93 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 - Orpiment -454.66 -500.96 -46.30 As2S3 + Orpiment -455.38 -501.68 -46.30 As2S3 Portlandite -12.46 10.34 22.80 Ca(OH)2 - Realgar -178.11 -198.06 -19.94 AsS + Realgar -178.47 -198.42 -19.94 AsS Sulfur -102.74 -117.76 -15.03 S Thenardite -2.09 -2.27 -0.18 Na2SO4 - Thermonatrite -6.61 -6.49 0.12 Na2CO3:H2O + Thermonatrite -6.61 -6.49 0.13 Na2CO3:H2O Trona -8.17 -8.97 -0.80 NaHCO3:Na2CO3:2H2O @@ -407,7 +417,7 @@ Reading input data for simulation 3. X 1.0 SURFACE 1 equilibrate solution 1 - Hfo_w 0.07 600. 30. + SurfOH 0.07 600. 30. END ------------------------------------------------------- Beginning of initial exchange-composition calculations. @@ -415,15 +425,15 @@ Beginning of initial exchange-composition calculations. Exchange 1. -X 1.000e+00 mol +X 1.000e+000 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - NaX 9.355e-01 9.355e-01 9.355e-01 0.000 - CaX2 2.199e-02 4.398e-02 4.398e-02 0.000 - MgX2 1.028e-02 2.055e-02 2.055e-02 0.000 - HX 4.428e-06 4.428e-06 4.428e-06 0.000 + NaX 9.355e-001 9.355e-001 9.355e-001 0.000 + CaX2 2.199e-002 4.398e-002 4.398e-002 0.000 + MgX2 1.028e-002 2.055e-002 2.055e-002 0.000 + HX 4.428e-006 4.428e-006 4.428e-006 0.000 ------------------------------------------------------ Beginning of initial surface-composition calculations. @@ -431,31 +441,27 @@ Beginning of initial surface-composition calculations. Surface 1. -Hfo - 6.234e-02 Surface charge, eq - 3.342e-01 sigma, C/m**2 - 4.729e-02 psi, V - -1.841e+00 -F*psi/RT - 1.587e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 1.800e+04 m**2 for 3.000e+01 g +Surf + 6.331e-002 Surface charge, eq + 3.394e-001 sigma, C/m**2 + 4.787e-002 psi, V + -1.863e+000 -F*psi/RT + 1.552e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 1.800e+004 m**2 for 3.000e+001 g -Hfo_w - 7.000e-02 moles +Surf + 7.000e-002 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH2+ 6.388e-02 0.913 6.388e-02 -1.195 - Hfo_wOH 4.617e-03 0.066 4.616e-03 -2.336 - Hfo_wSO4- 6.015e-04 0.009 6.015e-04 -3.221 - Hfo_wHAsO4- 5.089e-04 0.007 5.089e-04 -3.293 - Hfo_wH2AsO4 2.279e-04 0.003 2.279e-04 -3.642 - Hfo_wOHAsO4-3 9.316e-05 0.001 9.316e-05 -4.031 - Hfo_wOHSO4-2 6.805e-05 0.001 6.805e-05 -4.167 - Hfo_wO- 7.643e-06 0.000 7.643e-06 -5.117 - Hfo_wOCa+ 1.165e-13 0.000 1.165e-13 -12.934 - Hfo_wOMg+ 8.626e-14 0.000 8.626e-14 -13.064 + SurfOH2+ 6.426e-002 0.918 6.426e-002 -1.192 + SurfOH 4.750e-003 0.068 4.750e-003 -2.323 + SurfHAsO4- 5.996e-004 0.009 5.996e-004 -3.222 + SurfH2AsO4 2.625e-004 0.004 2.625e-004 -3.581 + SurfOHAsO4-3 1.148e-004 0.002 1.148e-004 -3.940 + SurfO- 8.044e-006 0.000 8.044e-006 -5.095 ------------------ End of simulation. @@ -492,89 +498,89 @@ Initial solution 0. 20 x precipitation Elements Molality Moles - C 1.096e-05 1.096e-05 - Ca 1.916e-04 1.916e-04 - Cl 1.337e-04 1.337e-04 - Mg 3.580e-05 3.580e-05 - Na 1.227e-04 1.227e-04 - S 2.351e-04 2.351e-04 Charge balance + C 1.096e-005 1.096e-005 + Ca 1.916e-004 1.916e-004 + Cl 1.337e-004 1.337e-004 + Mg 3.580e-005 3.580e-005 + Na 1.227e-004 1.227e-004 + S 2.351e-004 2.351e-004 Charge balance ----------------------------Description of solution---------------------------- pH = 4.600 pe = 16.022 Equilibrium with O2(g) Activity of water = 1.000 - Ionic strength = 1.035e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.630e-05 - Total CO2 (mol/kg) = 1.096e-05 + Ionic strength = 1.035e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -2.630e-005 + Total CO2 (mol/kg) = 1.096e-005 Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.170e-16 + Electrical balance (eq) = 8.174e-016 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 - Total H = 1.110125e+02 - Total O = 5.550769e+01 + Total H = 1.110125e+002 + Total O = 5.550769e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015 - OH- 4.132e-10 3.985e-10 -9.384 -9.400 -0.016 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 -C(4) 1.096e-05 - CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 - HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.015 - CaHCO3+ 4.049e-10 3.905e-10 -9.393 -9.408 -0.016 - MgHCO3+ 6.905e-11 6.660e-11 -10.161 -10.177 -0.016 - NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 - CO3-2 4.105e-13 3.559e-13 -12.387 -12.449 -0.062 - CaCO3 9.575e-14 9.577e-14 -13.019 -13.019 0.000 - MgCO3 1.014e-14 1.014e-14 -13.994 -13.994 0.000 - NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016 -Ca 1.916e-04 - Ca+2 1.853e-04 1.606e-04 -3.732 -3.794 -0.062 - CaSO4 6.296e-06 6.297e-06 -5.201 -5.201 0.000 - CaHSO4+ 9.608e-10 9.267e-10 -9.017 -9.033 -0.016 - CaHCO3+ 4.049e-10 3.905e-10 -9.393 -9.408 -0.016 - CaOH+ 1.100e-12 1.061e-12 -11.958 -11.974 -0.016 - CaCO3 9.575e-14 9.577e-14 -13.019 -13.019 0.000 -Cl 1.337e-04 - Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 -Mg 3.580e-05 - Mg+2 3.442e-05 2.986e-05 -4.463 -4.525 -0.062 - MgSO4 1.375e-06 1.375e-06 -5.862 -5.862 0.000 - MgHCO3+ 6.905e-11 6.660e-11 -10.161 -10.177 -0.016 - MgOH+ 4.475e-12 4.316e-12 -11.349 -11.365 -0.016 - MgCO3 1.014e-14 1.014e-14 -13.994 -13.994 0.000 -Na 1.227e-04 - Na+ 1.225e-04 1.182e-04 -3.912 -3.927 -0.016 - NaSO4- 1.207e-07 1.164e-07 -6.918 -6.934 -0.016 - NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 - NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016 -O(0) 5.112e-04 - O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 -S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -137.238 -137.238 0.000 - HS- 0.000e+00 0.000e+00 -139.564 -139.580 -0.016 - S5-2 0.000e+00 0.000e+00 -144.517 -144.575 -0.058 - S4-2 0.000e+00 0.000e+00 -144.749 -144.809 -0.059 - S6-2 0.000e+00 0.000e+00 -144.804 -144.861 -0.057 - S-2 0.000e+00 0.000e+00 -147.835 -147.898 -0.063 - S3-2 0.000e+00 0.000e+00 -148.201 -148.262 -0.060 - S2-2 0.000e+00 0.000e+00 -149.446 -149.508 -0.061 -S(6) 2.351e-04 - SO4-2 2.268e-04 1.965e-04 -3.644 -3.707 -0.062 - CaSO4 6.296e-06 6.297e-06 -5.201 -5.201 0.000 - MgSO4 1.375e-06 1.375e-06 -5.862 -5.862 0.000 - HSO4- 4.975e-07 4.798e-07 -6.303 -6.319 -0.016 - NaSO4- 1.207e-07 1.164e-07 -6.918 -6.934 -0.016 - CaHSO4+ 9.608e-10 9.267e-10 -9.017 -9.033 -0.016 + H+ 2.600e-005 2.512e-005 -4.585 -4.600 -0.015 + OH- 4.132e-010 3.985e-010 -9.384 -9.400 -0.016 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -145.553 -145.553 0.000 +C(4) 1.096e-005 + CO2 1.076e-005 1.076e-005 -4.968 -4.968 0.000 + HCO3- 1.975e-007 1.906e-007 -6.704 -6.720 -0.015 + CaHCO3+ 4.049e-010 3.905e-010 -9.393 -9.408 -0.016 + MgHCO3+ 6.905e-011 6.660e-011 -10.161 -10.177 -0.016 + NaHCO3 1.267e-011 1.267e-011 -10.897 -10.897 0.000 + CO3-2 4.105e-013 3.559e-013 -12.387 -12.449 -0.062 + CaCO3 9.575e-014 9.577e-014 -13.019 -13.019 0.000 + MgCO3 1.014e-014 1.014e-014 -13.994 -13.994 0.000 + NaCO3- 8.122e-016 7.833e-016 -15.090 -15.106 -0.016 +Ca 1.916e-004 + Ca+2 1.853e-004 1.606e-004 -3.732 -3.794 -0.062 + CaSO4 6.296e-006 6.297e-006 -5.201 -5.201 0.000 + CaHSO4+ 9.608e-010 9.267e-010 -9.017 -9.033 -0.016 + CaHCO3+ 4.049e-010 3.905e-010 -9.393 -9.408 -0.016 + CaOH+ 1.100e-012 1.061e-012 -11.958 -11.974 -0.016 + CaCO3 9.575e-014 9.577e-014 -13.019 -13.019 0.000 +Cl 1.337e-004 + Cl- 1.337e-004 1.289e-004 -3.874 -3.890 -0.016 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 +Mg 3.580e-005 + Mg+2 3.442e-005 2.986e-005 -4.463 -4.525 -0.062 + MgSO4 1.375e-006 1.375e-006 -5.862 -5.862 0.000 + MgHCO3+ 6.905e-011 6.660e-011 -10.161 -10.177 -0.016 + MgOH+ 4.475e-012 4.316e-012 -11.349 -11.365 -0.016 + MgCO3 1.014e-014 1.014e-014 -13.994 -13.994 0.000 +Na 1.227e-004 + Na+ 1.225e-004 1.182e-004 -3.912 -3.927 -0.016 + NaSO4- 1.207e-007 1.164e-007 -6.918 -6.934 -0.016 + NaHCO3 1.267e-011 1.267e-011 -10.897 -10.897 0.000 + NaCO3- 8.122e-016 7.833e-016 -15.090 -15.106 -0.016 +O(0) 5.112e-004 + O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000 +S(-2) 0.000e+000 + H2S 0.000e+000 0.000e+000 -137.238 -137.238 0.000 + HS- 0.000e+000 0.000e+000 -139.564 -139.580 -0.016 + S5-2 0.000e+000 0.000e+000 -144.517 -144.575 -0.058 + S4-2 0.000e+000 0.000e+000 -144.749 -144.809 -0.059 + S6-2 0.000e+000 0.000e+000 -144.804 -144.861 -0.057 + S-2 0.000e+000 0.000e+000 -147.835 -147.898 -0.063 + S3-2 0.000e+000 0.000e+000 -148.201 -148.262 -0.060 + S2-2 0.000e+000 0.000e+000 -149.446 -149.508 -0.061 +S(6) 2.351e-004 + SO4-2 2.268e-004 1.965e-004 -3.644 -3.707 -0.062 + CaSO4 6.296e-006 6.297e-006 -5.201 -5.201 0.000 + MgSO4 1.375e-006 1.375e-006 -5.862 -5.862 0.000 + HSO4- 4.975e-007 4.798e-007 -6.303 -6.319 -0.016 + NaSO4- 1.207e-007 1.164e-007 -6.918 -6.934 -0.016 + CaHSO4+ 9.608e-010 9.267e-010 -9.017 -9.033 -0.016 ------------------------------Saturation indices------------------------------- @@ -606,7 +612,7 @@ S(6) 2.351e-04 Portlandite -17.39 5.41 22.80 Ca(OH)2 Sulfur -100.83 -115.85 -15.03 S Thenardite -11.38 -11.56 -0.18 Na2SO4 - Thermonatrite -20.43 -20.30 0.12 Na2CO3:H2O + Thermonatrite -20.43 -20.30 0.13 Na2CO3:H2O Trona -30.16 -30.95 -0.80 NaHCO3:Na2CO3:2H2O @@ -624,97 +630,97 @@ Using pure phase assemblage 0. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.443e-04 -CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.067e-03 -Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 +Calcite 0.00 -8.48 -8.48 1.000e-001 9.966e-002 -3.443e-004 +CO2(g) -1.50 -2.97 -1.47 1.000e+001 9.996e+000 -4.067e-003 +Dolomite 0.00 -17.09 -17.09 1.600e+000 1.599e+000 -1.349e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.120e-03 7.119e-03 - Ca 1.885e-03 1.885e-03 - Cl 1.337e-04 1.337e-04 - Mg 1.385e-03 1.384e-03 - Na 1.227e-04 1.227e-04 - S 2.351e-04 2.351e-04 + C 7.120e-003 7.119e-003 + Ca 1.885e-003 1.885e-003 + Cl 1.337e-004 1.337e-004 + Mg 1.385e-003 1.384e-003 + Na 1.227e-004 1.227e-004 + S 2.351e-004 2.351e-004 ----------------------------Description of solution---------------------------- pH = 7.047 Charge balance pe = 13.575 Adjusted to redox equilibrium Activity of water = 1.000 - Ionic strength = 9.629e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.057e-03 - Total CO2 (mol/kg) = 7.120e-03 + Ionic strength = 9.629e-003 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 6.057e-003 + Total CO2 (mol/kg) = 7.120e-003 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.213e-15 + Electrical balance (eq) = 2.234e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 - Total H = 1.110125e+02 - Total O = 5.552495e+01 + Total H = 1.110125e+002 + Total O = 5.552495e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.234e-07 1.115e-07 -6.909 -6.953 -0.044 - H+ 9.814e-08 8.977e-08 -7.008 -7.047 -0.039 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 -C(4) 7.120e-03 - HCO3- 5.883e-03 5.333e-03 -2.230 -2.273 -0.043 - CO2 1.074e-03 1.077e-03 -2.969 -2.968 0.001 - CaHCO3+ 8.950e-05 8.087e-05 -4.048 -4.092 -0.044 - MgHCO3+ 6.082e-05 5.496e-05 -4.216 -4.260 -0.044 - CaCO3 5.537e-06 5.550e-06 -5.257 -5.256 0.001 - CO3-2 4.124e-06 2.786e-06 -5.385 -5.555 -0.170 - MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 - NaHCO3 3.310e-07 3.317e-07 -6.480 -6.479 0.001 - NaCO3- 6.351e-09 5.738e-09 -8.197 -8.241 -0.044 -Ca 1.885e-03 - Ca+2 1.761e-03 1.189e-03 -2.754 -2.925 -0.171 - CaHCO3+ 8.950e-05 8.087e-05 -4.048 -4.092 -0.044 - CaSO4 2.881e-05 2.887e-05 -4.540 -4.539 0.001 - CaCO3 5.537e-06 5.550e-06 -5.257 -5.256 0.001 - CaOH+ 2.432e-09 2.198e-09 -8.614 -8.658 -0.044 - CaHSO4+ 1.681e-11 1.518e-11 -10.775 -10.819 -0.044 -Cl 1.337e-04 - Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 -Mg 1.385e-03 - Mg+2 1.296e-03 8.806e-04 -2.887 -3.055 -0.168 - MgHCO3+ 6.082e-05 5.496e-05 -4.216 -4.260 -0.044 - MgSO4 2.507e-05 2.513e-05 -4.601 -4.600 0.001 - MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 - MgOH+ 3.941e-08 3.561e-08 -7.404 -7.448 -0.044 -Na 1.227e-04 - Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.044 - NaHCO3 3.310e-07 3.317e-07 -6.480 -6.479 0.001 - NaSO4- 7.467e-08 6.747e-08 -7.127 -7.171 -0.044 - NaCO3- 6.351e-09 5.738e-09 -8.197 -8.241 -0.044 -O(0) 5.112e-04 - O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.192 -142.236 -0.044 - H2S 0.000e+00 0.000e+00 -142.342 -142.341 0.001 - S5-2 0.000e+00 0.000e+00 -144.640 -144.784 -0.144 - S4-2 0.000e+00 0.000e+00 -144.867 -145.018 -0.151 - S6-2 0.000e+00 0.000e+00 -144.933 -145.070 -0.138 - S-2 0.000e+00 0.000e+00 -147.931 -148.107 -0.176 - S3-2 0.000e+00 0.000e+00 -148.312 -148.471 -0.159 - S2-2 0.000e+00 0.000e+00 -149.552 -149.717 -0.165 -S(6) 2.351e-04 - SO4-2 1.811e-04 1.217e-04 -3.742 -3.915 -0.173 - CaSO4 2.881e-05 2.887e-05 -4.540 -4.539 0.001 - MgSO4 2.507e-05 2.513e-05 -4.601 -4.600 0.001 - NaSO4- 7.467e-08 6.747e-08 -7.127 -7.171 -0.044 - HSO4- 1.176e-09 1.062e-09 -8.930 -8.974 -0.044 - CaHSO4+ 1.681e-11 1.518e-11 -10.775 -10.819 -0.044 + OH- 1.234e-007 1.115e-007 -6.909 -6.953 -0.044 + H+ 9.814e-008 8.977e-008 -7.008 -7.047 -0.039 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -143.556 -143.555 0.001 +C(4) 7.120e-003 + HCO3- 5.883e-003 5.333e-003 -2.230 -2.273 -0.043 + CO2 1.074e-003 1.077e-003 -2.969 -2.968 0.001 + CaHCO3+ 8.950e-005 8.087e-005 -4.048 -4.092 -0.044 + MgHCO3+ 6.082e-005 5.496e-005 -4.216 -4.260 -0.044 + CaCO3 5.537e-006 5.550e-006 -5.257 -5.256 0.001 + CO3-2 4.124e-006 2.786e-006 -5.385 -5.555 -0.170 + MgCO3 2.336e-006 2.341e-006 -5.631 -5.631 0.001 + NaHCO3 3.310e-007 3.317e-007 -6.480 -6.479 0.001 + NaCO3- 6.351e-009 5.738e-009 -8.197 -8.241 -0.044 +Ca 1.885e-003 + Ca+2 1.761e-003 1.189e-003 -2.754 -2.925 -0.171 + CaHCO3+ 8.950e-005 8.087e-005 -4.048 -4.092 -0.044 + CaSO4 2.881e-005 2.887e-005 -4.540 -4.539 0.001 + CaCO3 5.537e-006 5.550e-006 -5.257 -5.256 0.001 + CaOH+ 2.432e-009 2.198e-009 -8.614 -8.658 -0.044 + CaHSO4+ 1.681e-011 1.518e-011 -10.775 -10.819 -0.044 +Cl 1.337e-004 + Cl- 1.337e-004 1.206e-004 -3.874 -3.919 -0.045 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.395 -44.394 0.001 +Mg 1.385e-003 + Mg+2 1.296e-003 8.806e-004 -2.887 -3.055 -0.168 + MgHCO3+ 6.082e-005 5.496e-005 -4.216 -4.260 -0.044 + MgSO4 2.507e-005 2.513e-005 -4.601 -4.600 0.001 + MgCO3 2.336e-006 2.341e-006 -5.631 -5.631 0.001 + MgOH+ 3.941e-008 3.561e-008 -7.404 -7.448 -0.044 +Na 1.227e-004 + Na+ 1.223e-004 1.106e-004 -3.913 -3.956 -0.044 + NaHCO3 3.310e-007 3.317e-007 -6.480 -6.479 0.001 + NaSO4- 7.467e-008 6.747e-008 -7.127 -7.171 -0.044 + NaCO3- 6.351e-009 5.738e-009 -8.197 -8.241 -0.044 +O(0) 5.112e-004 + O2 2.556e-004 2.562e-004 -3.592 -3.591 0.001 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -142.192 -142.236 -0.044 + H2S 0.000e+000 0.000e+000 -142.342 -142.341 0.001 + S5-2 0.000e+000 0.000e+000 -144.640 -144.784 -0.144 + S4-2 0.000e+000 0.000e+000 -144.867 -145.018 -0.151 + S6-2 0.000e+000 0.000e+000 -144.933 -145.070 -0.138 + S-2 0.000e+000 0.000e+000 -147.931 -148.107 -0.176 + S3-2 0.000e+000 0.000e+000 -148.312 -148.471 -0.159 + S2-2 0.000e+000 0.000e+000 -149.552 -149.717 -0.165 +S(6) 2.351e-004 + SO4-2 1.811e-004 1.217e-004 -3.742 -3.915 -0.173 + CaSO4 2.881e-005 2.887e-005 -4.540 -4.539 0.001 + MgSO4 2.507e-005 2.513e-005 -4.601 -4.600 0.001 + NaSO4- 7.467e-008 6.747e-008 -7.127 -7.171 -0.044 + HSO4- 1.176e-009 1.062e-009 -8.930 -8.974 -0.044 + CaHSO4+ 1.681e-011 1.518e-011 -10.775 -10.819 -0.044 ------------------------------Saturation indices------------------------------- @@ -724,10 +730,10 @@ S(6) 2.351e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Artinite -7.17 2.43 9.60 MgCO3:Mg(OH)2:3H2O Brucite -5.80 11.04 16.84 Mg(OH)2 - Calcite -0.00 -8.48 -8.48 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -140.69 -143.55 -2.86 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 - Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 + Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -4.83 -6.97 -2.14 MgSO4:7H2O Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O @@ -746,7 +752,7 @@ S(6) 2.351e-04 Portlandite -11.63 11.17 22.80 Ca(OH)2 Sulfur -105.93 -120.96 -15.03 S Thenardite -11.65 -11.83 -0.18 Na2SO4 - Thermonatrite -13.59 -13.47 0.12 Na2CO3:H2O + Thermonatrite -13.59 -13.47 0.13 Na2CO3:H2O Trona -18.90 -19.70 -0.80 NaHCO3:Na2CO3:2H2O @@ -763,7 +769,16 @@ Reading input data for simulation 5. ADVECTION cells 1 shifts 200 - print_frequency 20 + print_frequency 200 + USER_GRAPH Example 14 + -headings PV As(ppb) Ca(M) Mg(M) Na(M) pH + -chart_title "Chemical Evolution of the Central Oklahoma Aquifer" + -axis_titles "PORE VOLUMES OR SHIFT NUMBER" "Log(CONCENTRATION, IN PPB OR MOLAL)" "pH" + -axis_scale x_axis 0 200 + -axis_scale y_axis 1e-6 100 auto auto Log + 10 GRAPH_X STEP_NO + 20 GRAPH_Y TOT("As") * 74.92e6, TOT("Ca"), TOT("Mg"), TOT("Na") + 30 GRAPH_SY -LA("H+") END ------------------------------------ Beginning of advection calculations. @@ -789,209 +804,6 @@ Beginning of advection time step 17, cumulative pore volumes 17.000000. Beginning of advection time step 18, cumulative pore volumes 18.000000. Beginning of advection time step 19, cumulative pore volumes 19.000000. Beginning of advection time step 20, cumulative pore volumes 20.000000. - -Cell 1. - -Using solution 1. Solution after simulation 4. -Using exchange 1. Exchange assemblage after simulation 5. -Using surface 1. Surface assemblage after simulation 5. -Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite 0.00 -8.48 -8.48 5.212e-02 5.085e-02 -1.272e-03 -Dolomite 0.00 -17.09 -17.09 1.576e+00 1.575e+00 -1.774e-04 - -------------------------------Surface composition------------------------------ - -Hfo - -2.907e-03 Surface charge, eq - -1.559e-02 sigma, C/m**2 - -5.497e-02 psi, V - 2.140e+00 -F*psi/RT - 8.498e+00 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 1.800e+04 m**2 for 3.000e+01 g - - -Hfo_w - 7.000e-02 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 5.310e-02 0.759 5.310e-02 -1.275 - Hfo_wO- 8.255e-03 0.118 8.256e-03 -2.083 - Hfo_wOH2+ 7.823e-03 0.112 7.824e-03 -2.107 - Hfo_wOHAsO4-3 8.244e-04 0.012 8.245e-04 -3.084 - Hfo_wOHSO4-2 6.801e-07 0.000 6.802e-07 -6.167 - Hfo_wHAsO4- 4.008e-07 0.000 4.008e-07 -6.397 - Hfo_wSO4- 5.024e-08 0.000 5.024e-08 -7.299 - Hfo_wH2AsO4 1.911e-09 0.000 1.911e-09 -8.719 - Hfo_wOCa+ 4.391e-12 0.000 4.391e-12 -11.357 - Hfo_wOMg+ 3.252e-12 0.000 3.252e-12 -11.488 - Hfo_wH2AsO3 3.953e-34 0.000 3.953e-34 -33.403 - ------------------------------Exchange composition------------------------------ - -X 1.000e+00 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - NaX 6.110e-01 6.110e-01 6.110e-01 -0.000 - CaX2 1.325e-01 2.651e-01 2.651e-01 -0.000 - MgX2 6.194e-02 1.239e-01 1.239e-01 -0.000 - HX 6.196e-07 6.196e-07 6.196e-07 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 1.542e-07 1.542e-07 - C 8.747e-03 8.746e-03 - Ca 1.972e-05 1.972e-05 - Cl 1.337e-04 1.337e-04 - Mg 1.279e-05 1.279e-05 - Na 9.850e-03 9.850e-03 - S 2.350e-04 2.350e-04 - -----------------------------Description of solution---------------------------- - - pH = 9.051 Charge balance - pe = 11.571 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 1.065e-02 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 9.399e-03 - Total CO2 (mol/kg) = 8.747e-03 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -8.721e-05 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.44 - Iterations = 13 - Total H = 1.110124e+02 - Total O = 5.552983e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - OH- 1.251e-05 1.125e-05 -4.903 -4.949 -0.046 - H+ 9.756e-10 8.892e-10 -9.011 -9.051 -0.040 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -As(3) 5.452e-38 - H3AsO3 2.889e-38 2.896e-38 -37.539 -37.538 0.001 - H2AsO3- 2.563e-38 2.305e-38 -37.591 -37.637 -0.046 - HAsO3-2 0.000e+00 0.000e+00 -43.102 -43.286 -0.184 - H4AsO3+ 0.000e+00 0.000e+00 -46.848 -46.894 -0.046 - AsO3-3 0.000e+00 0.000e+00 -49.521 -49.935 -0.414 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -316.805 -316.851 -0.046 - As3S4(HS)2- 0.000e+00 0.000e+00 -950.407 -950.453 -0.046 -As(5) 1.542e-07 - HAsO4-2 1.521e-07 9.955e-08 -6.818 -7.002 -0.184 - H2AsO4- 1.423e-09 1.280e-09 -8.847 -8.893 -0.046 - AsO4-3 6.505e-10 2.506e-10 -9.187 -9.601 -0.414 - H3AsO4 2.265e-16 2.270e-16 -15.645 -15.644 0.001 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.426 -145.425 0.001 -C(4) 8.747e-03 - HCO3- 8.041e-03 7.259e-03 -2.095 -2.139 -0.044 - CO3-2 5.765e-04 3.828e-04 -3.239 -3.417 -0.178 - NaCO3- 6.950e-05 6.252e-05 -4.158 -4.204 -0.046 - NaHCO3 3.571e-05 3.580e-05 -4.447 -4.446 0.001 - CO2 1.448e-05 1.452e-05 -4.839 -4.838 0.001 - CaCO3 5.536e-06 5.550e-06 -5.257 -5.256 0.001 - MgCO3 2.336e-06 2.341e-06 -5.632 -5.631 0.001 - CaHCO3+ 8.907e-07 8.011e-07 -6.050 -6.096 -0.046 - MgHCO3+ 6.052e-07 5.444e-07 -6.218 -6.264 -0.046 -Ca 1.972e-05 - Ca+2 1.304e-05 8.653e-06 -4.885 -5.063 -0.178 - CaCO3 5.536e-06 5.550e-06 -5.257 -5.256 0.001 - CaHCO3+ 8.907e-07 8.011e-07 -6.050 -6.096 -0.046 - CaSO4 2.584e-07 2.590e-07 -6.588 -6.587 0.001 - CaOH+ 1.795e-09 1.614e-09 -8.746 -8.792 -0.046 - CaHSO4+ 1.500e-15 1.349e-15 -14.824 -14.870 -0.046 -Cl 1.337e-04 - Cl- 1.337e-04 1.200e-04 -3.874 -3.921 -0.047 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.396 -44.394 0.001 -Mg 1.279e-05 - Mg+2 9.592e-06 6.409e-06 -5.018 -5.193 -0.175 - MgCO3 2.336e-06 2.341e-06 -5.632 -5.631 0.001 - MgHCO3+ 6.052e-07 5.444e-07 -6.218 -6.264 -0.046 - MgSO4 2.249e-07 2.254e-07 -6.648 -6.647 0.001 - MgOH+ 2.909e-08 2.616e-08 -7.536 -7.582 -0.046 -Na 9.850e-03 - Na+ 9.738e-03 8.769e-03 -2.012 -2.057 -0.045 - NaCO3- 6.950e-05 6.252e-05 -4.158 -4.204 -0.046 - NaHCO3 3.571e-05 3.580e-05 -4.447 -4.446 0.001 - NaSO4- 7.331e-06 6.594e-06 -5.135 -5.181 -0.046 -O(0) 5.112e-04 - O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -144.104 -144.150 -0.046 - S5-2 0.000e+00 0.000e+00 -144.544 -144.694 -0.149 - S4-2 0.000e+00 0.000e+00 -144.771 -144.928 -0.157 - S6-2 0.000e+00 0.000e+00 -144.837 -144.980 -0.143 - H2S 0.000e+00 0.000e+00 -146.260 -146.259 0.001 - S-2 0.000e+00 0.000e+00 -147.833 -148.017 -0.184 - S3-2 0.000e+00 0.000e+00 -148.215 -148.381 -0.165 - S2-2 0.000e+00 0.000e+00 -149.454 -149.627 -0.172 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -316.805 -316.851 -0.046 - As3S4(HS)2- 0.000e+00 0.000e+00 -950.407 -950.453 -0.046 -S(6) 2.350e-04 - SO4-2 2.272e-04 1.500e-04 -3.644 -3.824 -0.180 - NaSO4- 7.331e-06 6.594e-06 -5.135 -5.181 -0.046 - CaSO4 2.584e-07 2.590e-07 -6.588 -6.587 0.001 - MgSO4 2.249e-07 2.254e-07 -6.648 -6.647 0.001 - HSO4- 1.442e-11 1.297e-11 -10.841 -10.887 -0.046 - CaHSO4+ 1.500e-15 1.349e-15 -14.824 -14.870 -0.046 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -4.53 -8.89 -4.36 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Arsenolite -73.70 -75.08 -1.38 As2O3 - Artinite -5.30 4.30 9.60 MgCO3:Mg(OH)2:3H2O - As2O5(cr) -39.52 -31.29 8.23 As2O5 - As2S3(am) -489.78 -534.68 -44.90 As2S3 - As_native -86.87 -99.40 -12.53 As - Brucite -3.93 12.91 16.84 Mg(OH)2 - Ca3(AsO4)2:4w -15.49 -34.39 -18.91 Ca3(AsO4)2:4H2O - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.57 -145.43 -2.86 CH4 - Claudetite -73.74 -75.08 -1.34 As2O3 - CO2(g) -3.37 -4.84 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 - Epsomite -6.88 -9.02 -2.14 MgSO4:7H2O - Gypsum -4.31 -8.89 -4.58 CaSO4:2H2O - H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -145.26 -146.26 -1.00 H2S - Halite -7.56 -5.98 1.58 NaCl - Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 - Hydromagnesite -12.77 -21.53 -8.76 Mg5(CO3)4(OH)2:4H2O - Magnesite -0.58 -8.61 -8.03 MgCO3 - Mirabilite -6.83 -7.94 -1.11 Na2SO4:10H2O - Nahcolite -3.65 -4.20 -0.55 NaHCO3 - Natron -6.22 -7.53 -1.31 Na2CO3:10H2O - Nesquehonite -2.99 -8.61 -5.62 MgCO3:3H2O - O2(g) -0.70 -3.59 -2.89 O2 - Orpiment -488.38 -534.68 -46.30 As2S3 - Portlandite -9.76 13.04 22.80 Ca(OH)2 - Realgar -191.42 -211.36 -19.94 AsS - Sulfur -109.85 -124.87 -15.03 S - Thenardite -7.76 -7.94 -0.18 Na2SO4 - Thermonatrite -7.66 -7.53 0.12 Na2CO3:H2O - Trona -10.93 -11.73 -0.80 NaHCO3:Na2CO3:2H2O - - Beginning of advection time step 21, cumulative pore volumes 21.000000. Beginning of advection time step 22, cumulative pore volumes 22.000000. Beginning of advection time step 23, cumulative pore volumes 23.000000. @@ -1012,209 +824,6 @@ Beginning of advection time step 37, cumulative pore volumes 37.000000. Beginning of advection time step 38, cumulative pore volumes 38.000000. Beginning of advection time step 39, cumulative pore volumes 39.000000. Beginning of advection time step 40, cumulative pore volumes 40.000000. - -Cell 1. - -Using solution 1. Solution after simulation 4. -Using exchange 1. Exchange assemblage after simulation 5. -Using surface 1. Surface assemblage after simulation 5. -Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite 0.00 -8.48 -8.48 2.832e-02 2.720e-02 -1.117e-03 -Dolomite 0.00 -17.09 -17.09 1.573e+00 1.573e+00 -5.221e-05 - -------------------------------Surface composition------------------------------ - -Hfo - -1.480e-03 Surface charge, eq - -7.936e-03 sigma, C/m**2 - -3.318e-02 psi, V - 1.291e+00 -F*psi/RT - 3.638e+00 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 1.800e+04 m**2 for 3.000e+01 g - - -Hfo_w - 7.000e-02 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 5.308e-02 0.758 5.308e-02 -1.275 - Hfo_wOH2+ 8.547e-03 0.122 8.548e-03 -2.068 - Hfo_wO- 7.550e-03 0.108 7.551e-03 -2.122 - Hfo_wOHAsO4-3 8.229e-04 0.012 8.229e-04 -3.085 - Hfo_wOHSO4-2 3.772e-06 0.000 3.772e-06 -5.423 - Hfo_wHAsO4- 4.779e-07 0.000 4.779e-07 -6.321 - Hfo_wSO4- 3.045e-07 0.000 3.046e-07 -6.516 - Hfo_wH2AsO4 2.490e-09 0.000 2.490e-09 -8.604 - Hfo_wOCa+ 1.877e-12 0.000 1.877e-12 -11.727 - Hfo_wOMg+ 1.390e-12 0.000 1.390e-12 -11.857 - Hfo_wH2AsO3 5.152e-34 0.000 5.152e-34 -33.288 - ------------------------------Exchange composition------------------------------ - -X 1.000e+00 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - NaX 4.267e-01 4.267e-01 4.267e-01 -0.000 - CaX2 1.954e-01 3.907e-01 3.907e-01 -0.000 - MgX2 9.130e-02 1.826e-01 1.826e-01 -0.000 - HX 1.203e-06 1.203e-06 1.203e-06 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 3.060e-08 3.059e-08 - C 8.341e-03 8.341e-03 - Ca 4.111e-05 4.111e-05 - Cl 1.337e-04 1.337e-04 - Mg 2.852e-05 2.851e-05 - Na 8.966e-03 8.965e-03 - S 2.347e-04 2.347e-04 - -----------------------------Description of solution---------------------------- - - pH = 8.644 Charge balance - pe = 11.978 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 9.555e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 8.564e-03 - Total CO2 (mol/kg) = 8.341e-03 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.232e-05 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.34 - Iterations = 11 - Total H = 1.110124e+02 - Total O = 5.552861e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - OH- 4.877e-06 4.408e-06 -5.312 -5.356 -0.044 - H+ 2.481e-09 2.270e-09 -8.605 -8.644 -0.039 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -As(3) 5.069e-38 - H3AsO3 3.767e-38 3.775e-38 -37.424 -37.423 0.001 - H2AsO3- 1.302e-38 1.177e-38 -37.885 -37.929 -0.044 - HAsO3-2 0.000e+00 0.000e+00 -43.810 -43.985 -0.176 - H4AsO3+ 0.000e+00 0.000e+00 -46.328 -46.372 -0.044 - AsO3-3 0.000e+00 0.000e+00 -50.646 -51.041 -0.395 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -315.455 -315.499 -0.044 - As3S4(HS)2- 0.000e+00 0.000e+00 -945.541 -945.585 -0.044 -As(5) 3.060e-08 - HAsO4-2 2.983e-08 1.991e-08 -7.525 -7.701 -0.176 - H2AsO4- 7.228e-10 6.533e-10 -9.141 -9.185 -0.044 - AsO4-3 4.875e-11 1.963e-11 -10.312 -10.707 -0.395 - H3AsO4 2.953e-16 2.959e-16 -15.530 -15.529 0.001 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.019 -145.018 0.001 -C(4) 8.341e-03 - HCO3- 8.013e-03 7.267e-03 -2.096 -2.139 -0.042 - CO3-2 2.219e-04 1.501e-04 -3.654 -3.824 -0.170 - CO2 3.702e-05 3.711e-05 -4.432 -4.431 0.001 - NaHCO3 3.284e-05 3.292e-05 -4.484 -4.483 0.001 - NaCO3- 2.491e-05 2.251e-05 -4.604 -4.648 -0.044 - CaCO3 5.537e-06 5.550e-06 -5.257 -5.256 0.001 - MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 - CaHCO3+ 2.263e-06 2.045e-06 -5.645 -5.689 -0.044 - MgHCO3+ 1.538e-06 1.390e-06 -5.813 -5.857 -0.044 -Ca 4.111e-05 - Ca+2 3.264e-05 2.207e-05 -4.486 -4.656 -0.170 - CaCO3 5.537e-06 5.550e-06 -5.257 -5.256 0.001 - CaHCO3+ 2.263e-06 2.045e-06 -5.645 -5.689 -0.044 - CaSO4 6.701e-07 6.716e-07 -6.174 -6.173 0.001 - CaOH+ 1.784e-09 1.613e-09 -8.749 -8.792 -0.044 - CaHSO4+ 9.883e-15 8.933e-15 -14.005 -14.049 -0.044 -Cl 1.337e-04 - Cl- 1.337e-04 1.207e-04 -3.874 -3.918 -0.045 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 -Mg 2.852e-05 - Mg+2 2.403e-05 1.635e-05 -4.619 -4.787 -0.167 - MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 - MgHCO3+ 1.538e-06 1.390e-06 -5.813 -5.857 -0.044 - MgSO4 5.832e-07 5.845e-07 -6.234 -6.233 0.001 - MgOH+ 2.891e-08 2.613e-08 -7.539 -7.583 -0.044 -Na 8.966e-03 - Na+ 8.901e-03 8.054e-03 -2.051 -2.094 -0.043 - NaHCO3 3.284e-05 3.292e-05 -4.484 -4.483 0.001 - NaCO3- 2.491e-05 2.251e-05 -4.604 -4.648 -0.044 - NaSO4- 6.812e-06 6.158e-06 -5.167 -5.211 -0.044 -O(0) 5.112e-04 - O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -143.691 -143.735 -0.044 - S5-2 0.000e+00 0.000e+00 -144.543 -144.686 -0.144 - S4-2 0.000e+00 0.000e+00 -144.770 -144.920 -0.151 - S6-2 0.000e+00 0.000e+00 -144.835 -144.972 -0.137 - H2S 0.000e+00 0.000e+00 -145.438 -145.438 0.001 - S-2 0.000e+00 0.000e+00 -147.834 -148.009 -0.176 - S3-2 0.000e+00 0.000e+00 -148.215 -148.373 -0.158 - S2-2 0.000e+00 0.000e+00 -149.455 -149.619 -0.165 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -315.455 -315.499 -0.044 - As3S4(HS)2- 0.000e+00 0.000e+00 -945.541 -945.585 -0.044 -S(6) 2.347e-04 - SO4-2 2.266e-04 1.525e-04 -3.645 -3.817 -0.172 - NaSO4- 6.812e-06 6.158e-06 -5.167 -5.211 -0.044 - CaSO4 6.701e-07 6.716e-07 -6.174 -6.173 0.001 - MgSO4 5.832e-07 5.845e-07 -6.234 -6.233 0.001 - HSO4- 3.725e-11 3.367e-11 -10.429 -10.473 -0.044 - CaHSO4+ 9.883e-15 8.933e-15 -14.005 -14.049 -0.044 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -4.11 -8.47 -4.36 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Arsenolite -73.47 -74.85 -1.38 As2O3 - Artinite -5.71 3.89 9.60 MgCO3:Mg(OH)2:3H2O - As2O5(cr) -39.29 -31.06 8.23 As2O5 - As2S3(am) -487.08 -531.98 -44.90 As2S3 - As_native -86.76 -99.29 -12.53 As - Brucite -4.34 12.50 16.84 Mg(OH)2 - Ca3(AsO4)2:4w -16.48 -35.38 -18.91 Ca3(AsO4)2:4H2O - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.16 -145.02 -2.86 CH4 - Claudetite -73.51 -74.85 -1.34 As2O3 - CO2(g) -2.96 -4.43 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 - Epsomite -6.46 -8.60 -2.14 MgSO4:7H2O - Gypsum -3.89 -8.47 -4.58 CaSO4:2H2O - H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -144.44 -145.44 -1.00 H2S - Halite -7.59 -6.01 1.58 NaCl - Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 - Hydromagnesite -13.18 -21.94 -8.76 Mg5(CO3)4(OH)2:4H2O - Magnesite -0.58 -8.61 -8.03 MgCO3 - Mirabilite -6.89 -8.01 -1.11 Na2SO4:10H2O - Nahcolite -3.68 -4.23 -0.55 NaHCO3 - Natron -6.70 -8.01 -1.31 Na2CO3:10H2O - Nesquehonite -2.99 -8.61 -5.62 MgCO3:3H2O - O2(g) -0.70 -3.59 -2.89 O2 - Orpiment -485.68 -531.98 -46.30 As2S3 - Portlandite -10.17 12.63 22.80 Ca(OH)2 - Realgar -190.48 -210.42 -19.94 AsS - Sulfur -109.03 -124.05 -15.03 S - Thenardite -7.83 -8.00 -0.18 Na2SO4 - Thermonatrite -8.14 -8.01 0.12 Na2CO3:H2O - Trona -11.45 -12.24 -0.80 NaHCO3:Na2CO3:2H2O - - Beginning of advection time step 41, cumulative pore volumes 41.000000. Beginning of advection time step 42, cumulative pore volumes 42.000000. Beginning of advection time step 43, cumulative pore volumes 43.000000. @@ -1235,209 +844,6 @@ Beginning of advection time step 57, cumulative pore volumes 57.000000. Beginning of advection time step 58, cumulative pore volumes 58.000000. Beginning of advection time step 59, cumulative pore volumes 59.000000. Beginning of advection time step 60, cumulative pore volumes 60.000000. - -Cell 1. - -Using solution 1. Solution after simulation 4. -Using exchange 1. Exchange assemblage after simulation 5. -Using surface 1. Surface assemblage after simulation 5. -Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite 0.00 -8.48 -8.48 7.030e-03 6.028e-03 -1.002e-03 -Dolomite 0.00 -17.09 -17.09 1.573e+00 1.573e+00 1.267e-05 - -------------------------------Surface composition------------------------------ - -Hfo - -2.886e-04 Surface charge, eq - -1.547e-03 sigma, C/m**2 - -7.102e-03 psi, V - 2.764e-01 -F*psi/RT - 1.318e+00 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 1.800e+04 m**2 for 3.000e+01 g - - -Hfo_w - 7.000e-02 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 5.296e-02 0.757 5.296e-02 -1.276 - Hfo_wOH2+ 9.213e-03 0.132 9.213e-03 -2.036 - Hfo_wO- 6.974e-03 0.100 6.975e-03 -2.156 - Hfo_wOHAsO4-3 8.225e-04 0.012 8.226e-04 -3.085 - Hfo_wOHSO4-2 2.832e-05 0.000 2.833e-05 -4.548 - Hfo_wSO4- 2.470e-06 0.000 2.470e-06 -5.607 - Hfo_wHAsO4- 5.574e-07 0.000 5.574e-07 -6.254 - Hfo_wH2AsO4 3.138e-09 0.000 3.138e-09 -8.503 - Hfo_wOCa+ 6.903e-13 0.000 6.904e-13 -12.161 - Hfo_wOMg+ 5.113e-13 0.000 5.114e-13 -12.291 - Hfo_wH2AsO3 6.492e-34 0.000 6.492e-34 -33.188 - ------------------------------Exchange composition------------------------------ - -X 1.000e+00 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - NaX 2.571e-01 2.571e-01 2.571e-01 -0.000 - CaX2 2.531e-01 5.063e-01 5.063e-01 -0.000 - MgX2 1.183e-01 2.366e-01 2.366e-01 -0.000 - HX 2.343e-06 2.343e-06 2.343e-06 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 4.506e-09 4.505e-09 - C 8.097e-03 8.096e-03 - Ca 1.123e-04 1.123e-04 - Cl 1.337e-04 1.337e-04 - Mg 8.089e-05 8.089e-05 - Na 8.229e-03 8.229e-03 - S 2.318e-04 2.318e-04 - -----------------------------Description of solution---------------------------- - - pH = 8.170 Charge balance - pe = 12.453 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 9.032e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 8.078e-03 - Total CO2 (mol/kg) = 8.097e-03 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.959e-05 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.35 - Iterations = 11 - Total H = 1.110124e+02 - Total O = 5.552787e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - OH- 1.632e-06 1.479e-06 -5.787 -5.830 -0.043 - H+ 7.382e-09 6.767e-09 -8.132 -8.170 -0.038 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -As(3) 5.308e-38 - H3AsO3 4.758e-38 4.768e-38 -37.323 -37.322 0.001 - H2AsO3- 5.505e-39 4.988e-39 -38.259 -38.302 -0.043 - HAsO3-2 0.000e+00 0.000e+00 -44.661 -44.832 -0.171 - H4AsO3+ 0.000e+00 0.000e+00 -45.753 -45.796 -0.043 - AsO3-3 0.000e+00 0.000e+00 -51.977 -52.363 -0.385 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -313.942 -313.985 -0.043 - As3S4(HS)2- 0.000e+00 0.000e+00 -940.051 -940.093 -0.043 -As(5) 4.506e-09 - HAsO4-2 4.198e-09 2.830e-09 -8.377 -8.548 -0.171 - H2AsO4- 3.055e-10 2.768e-10 -9.515 -9.558 -0.043 - AsO4-3 2.274e-12 9.362e-13 -11.643 -12.029 -0.385 - H3AsO4 3.729e-16 3.737e-16 -15.428 -15.427 0.001 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -144.551 -144.551 0.001 -C(4) 8.097e-03 - HCO3- 7.859e-03 7.144e-03 -2.105 -2.146 -0.041 - CO2 1.085e-04 1.087e-04 -3.965 -3.964 0.001 - CO3-2 7.251e-05 4.951e-05 -4.140 -4.305 -0.166 - NaHCO3 2.977e-05 2.983e-05 -4.526 -4.525 0.001 - NaCO3- 7.555e-06 6.846e-06 -5.122 -5.165 -0.043 - CaHCO3+ 6.728e-06 6.097e-06 -5.172 -5.215 -0.043 - CaCO3 5.538e-06 5.550e-06 -5.257 -5.256 0.001 - MgHCO3+ 4.572e-06 4.143e-06 -5.340 -5.383 -0.043 - MgCO3 2.337e-06 2.341e-06 -5.631 -5.631 0.001 -Ca 1.123e-04 - Ca+2 9.805e-05 6.691e-05 -4.009 -4.175 -0.166 - CaHCO3+ 6.728e-06 6.097e-06 -5.172 -5.215 -0.043 - CaCO3 5.538e-06 5.550e-06 -5.257 -5.256 0.001 - CaSO4 2.008e-06 2.013e-06 -5.697 -5.696 0.001 - CaOH+ 1.810e-09 1.640e-09 -8.742 -8.785 -0.043 - CaHSO4+ 8.806e-14 7.979e-14 -13.055 -13.098 -0.043 -Cl 1.337e-04 - Cl- 1.337e-04 1.210e-04 -3.874 -3.917 -0.044 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 -Mg 8.089e-05 - Mg+2 7.221e-05 4.956e-05 -4.141 -4.305 -0.163 - MgHCO3+ 4.572e-06 4.143e-06 -5.340 -5.383 -0.043 - MgCO3 2.337e-06 2.341e-06 -5.631 -5.631 0.001 - MgSO4 1.748e-06 1.752e-06 -5.757 -5.757 0.001 - MgOH+ 2.934e-08 2.658e-08 -7.533 -7.575 -0.043 -Na 8.229e-03 - Na+ 8.186e-03 7.425e-03 -2.087 -2.129 -0.042 - NaHCO3 2.977e-05 2.983e-05 -4.526 -4.525 0.001 - NaCO3- 7.555e-06 6.846e-06 -5.122 -5.165 -0.043 - NaSO4- 6.192e-06 5.611e-06 -5.208 -5.251 -0.043 -O(0) 5.112e-04 - O2 2.556e-04 2.561e-04 -3.592 -3.592 0.001 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -143.223 -143.266 -0.043 - H2S 0.000e+00 0.000e+00 -144.495 -144.494 0.001 - S5-2 0.000e+00 0.000e+00 -144.550 -144.691 -0.141 - S4-2 0.000e+00 0.000e+00 -144.778 -144.925 -0.148 - S6-2 0.000e+00 0.000e+00 -144.843 -144.977 -0.135 - S-2 0.000e+00 0.000e+00 -147.843 -148.014 -0.171 - S3-2 0.000e+00 0.000e+00 -148.223 -148.378 -0.155 - S2-2 0.000e+00 0.000e+00 -149.463 -149.624 -0.161 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -313.942 -313.985 -0.043 - As3S4(HS)2- 0.000e+00 0.000e+00 -940.051 -940.093 -0.043 -S(6) 2.318e-04 - SO4-2 2.219e-04 1.508e-04 -3.654 -3.822 -0.168 - NaSO4- 6.192e-06 5.611e-06 -5.208 -5.251 -0.043 - CaSO4 2.008e-06 2.013e-06 -5.697 -5.696 0.001 - MgSO4 1.748e-06 1.752e-06 -5.757 -5.757 0.001 - HSO4- 1.095e-10 9.919e-11 -9.961 -10.004 -0.043 - CaHSO4+ 8.806e-14 7.979e-14 -13.055 -13.098 -0.043 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -3.64 -8.00 -4.36 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Arsenolite -73.26 -74.64 -1.38 As2O3 - Artinite -6.18 3.42 9.60 MgCO3:Mg(OH)2:3H2O - As2O5(cr) -39.08 -30.85 8.23 As2O5 - As2S3(am) -484.05 -528.95 -44.90 As2S3 - As_native -86.66 -99.19 -12.53 As - Brucite -4.81 12.03 16.84 Mg(OH)2 - Ca3(AsO4)2:4w -17.68 -36.58 -18.91 Ca3(AsO4)2:4H2O - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -141.69 -144.55 -2.86 CH4 - Claudetite -73.30 -74.64 -1.34 As2O3 - CO2(g) -2.50 -3.96 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 - Epsomite -5.99 -8.13 -2.14 MgSO4:7H2O - Gypsum -3.42 -8.00 -4.58 CaSO4:2H2O - H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -143.50 -144.49 -1.00 H2S - Halite -7.63 -6.05 1.58 NaCl - Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 - Hydromagnesite -13.65 -22.41 -8.76 Mg5(CO3)4(OH)2:4H2O - Magnesite -0.58 -8.61 -8.03 MgCO3 - Mirabilite -6.97 -8.08 -1.11 Na2SO4:10H2O - Nahcolite -3.73 -4.28 -0.55 NaHCO3 - Natron -7.25 -8.57 -1.31 Na2CO3:10H2O - Nesquehonite -2.99 -8.61 -5.62 MgCO3:3H2O - O2(g) -0.70 -3.59 -2.89 O2 - Orpiment -482.65 -528.95 -46.30 As2S3 - Portlandite -10.64 12.16 22.80 Ca(OH)2 - Realgar -189.44 -209.38 -19.94 AsS - Sulfur -108.08 -123.11 -15.03 S - Thenardite -7.90 -8.08 -0.18 Na2SO4 - Thermonatrite -8.69 -8.56 0.12 Na2CO3:H2O - Trona -12.04 -12.84 -0.80 NaHCO3:Na2CO3:2H2O - - Beginning of advection time step 61, cumulative pore volumes 61.000000. Beginning of advection time step 62, cumulative pore volumes 62.000000. Beginning of advection time step 63, cumulative pore volumes 63.000000. @@ -1458,209 +864,6 @@ Beginning of advection time step 77, cumulative pore volumes 77.000000. Beginning of advection time step 78, cumulative pore volumes 78.000000. Beginning of advection time step 79, cumulative pore volumes 79.000000. Beginning of advection time step 80, cumulative pore volumes 80.000000. - -Cell 1. - -Using solution 1. Solution after simulation 4. -Using exchange 1. Exchange assemblage after simulation 5. -Using surface 1. Surface assemblage after simulation 5. -Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 -Dolomite -0.00 -17.09 -17.09 1.568e+00 1.568e+00 -3.004e-04 - -------------------------------Surface composition------------------------------ - -Hfo - 9.677e-04 Surface charge, eq - 5.188e-03 sigma, C/m**2 - 2.356e-02 psi, V - -9.170e-01 -F*psi/RT - 3.997e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 1.800e+04 m**2 for 3.000e+01 g - - -Hfo_w - 7.000e-02 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 5.250e-02 0.750 5.251e-02 -1.280 - Hfo_wOH2+ 1.019e-02 0.146 1.019e-02 -1.992 - Hfo_wO- 6.199e-03 0.089 6.199e-03 -2.208 - Hfo_wOHAsO4-3 8.223e-04 0.012 8.224e-04 -3.085 - Hfo_wOHSO4-2 2.636e-04 0.004 2.636e-04 -3.579 - Hfo_wSO4- 2.564e-05 0.000 2.564e-05 -4.591 - Hfo_wHAsO4- 6.933e-07 0.000 6.933e-07 -6.159 - Hfo_wH2AsO4 4.353e-09 0.000 4.353e-09 -8.361 - Hfo_wOCa+ 2.176e-13 0.000 2.176e-13 -12.662 - Hfo_wOMg+ 1.711e-13 0.000 1.712e-13 -12.767 - Hfo_wH2AsO3 9.007e-34 0.000 9.007e-34 -33.045 - ------------------------------Exchange composition------------------------------ - -X 1.000e+00 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 2.972e-01 5.944e-01 5.944e-01 0.000 - MgX2 1.475e-01 2.950e-01 2.950e-01 0.000 - NaX 1.106e-01 1.106e-01 1.106e-01 0.000 - HX 4.756e-06 4.756e-06 4.756e-06 0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 5.470e-10 5.469e-10 - C 7.720e-03 7.720e-03 - Ca 4.118e-04 4.117e-04 - Cl 1.337e-04 1.337e-04 - Mg 3.198e-04 3.198e-04 - Na 6.400e-03 6.399e-03 - S 2.072e-04 2.072e-04 - -----------------------------Description of solution---------------------------- - - pH = 7.604 Charge balance - pe = 13.018 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 8.663e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 7.379e-03 - Total CO2 (mol/kg) = 7.720e-03 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.390e-05 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.41 - Iterations = 12 - Total H = 1.110123e+02 - Total O = 5.552664e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - OH- 4.429e-07 4.020e-07 -6.354 -6.396 -0.042 - H+ 2.712e-08 2.490e-08 -7.567 -7.604 -0.037 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -As(3) 6.868e-38 - H3AsO3 6.659e-38 6.672e-38 -37.177 -37.176 0.001 - H2AsO3- 2.090e-39 1.897e-39 -38.680 -38.722 -0.042 - H4AsO3+ 0.000e+00 0.000e+00 -45.043 -45.085 -0.042 - HAsO3-2 0.000e+00 0.000e+00 -45.650 -45.818 -0.168 - AsO3-3 0.000e+00 0.000e+00 -53.536 -53.914 -0.378 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -312.228 -312.270 -0.042 - As3S4(HS)2- 0.000e+00 0.000e+00 -933.774 -933.816 -0.042 -As(5) 5.470e-10 - HAsO4-2 4.309e-10 2.926e-10 -9.366 -9.534 -0.168 - H2AsO4- 1.160e-10 1.053e-10 -9.936 -9.978 -0.042 - AsO4-3 6.288e-14 2.631e-14 -13.202 -13.580 -0.378 - H3AsO4 5.219e-16 5.230e-16 -15.282 -15.282 0.001 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -144.019 -144.018 0.001 -C(4) 7.720e-03 - HCO3- 7.261e-03 6.611e-03 -2.139 -2.180 -0.041 - CO2 3.694e-04 3.702e-04 -3.432 -3.432 0.001 - CaHCO3+ 2.398e-05 2.177e-05 -4.620 -4.662 -0.042 - NaHCO3 2.149e-05 2.153e-05 -4.668 -4.667 0.001 - CO3-2 1.812e-05 1.245e-05 -4.742 -4.905 -0.163 - MgHCO3+ 1.730e-05 1.571e-05 -4.762 -4.804 -0.042 - CaCO3 5.375e-06 5.385e-06 -5.270 -5.269 0.001 - MgCO3 2.408e-06 2.413e-06 -5.618 -5.617 0.001 - NaCO3- 1.479e-06 1.343e-06 -5.830 -5.872 -0.042 -Ca 4.118e-04 - Ca+2 3.757e-04 2.581e-04 -3.425 -3.588 -0.163 - CaHCO3+ 2.398e-05 2.177e-05 -4.620 -4.662 -0.042 - CaSO4 6.687e-06 6.700e-06 -5.175 -5.174 0.001 - CaCO3 5.375e-06 5.385e-06 -5.270 -5.269 0.001 - CaOH+ 1.895e-09 1.720e-09 -8.722 -8.764 -0.042 - CaHSO4+ 1.077e-12 9.772e-13 -11.968 -12.010 -0.042 -Cl 1.337e-04 - Cl- 1.337e-04 1.212e-04 -3.874 -3.917 -0.043 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 -Mg 3.198e-04 - Mg+2 2.939e-04 2.030e-04 -3.532 -3.692 -0.161 - MgHCO3+ 1.730e-05 1.571e-05 -4.762 -4.804 -0.042 - MgSO4 6.180e-06 6.192e-06 -5.209 -5.208 0.001 - MgCO3 2.408e-06 2.413e-06 -5.618 -5.617 0.001 - MgOH+ 3.261e-08 2.960e-08 -7.487 -7.529 -0.042 -Na 6.400e-03 - Na+ 6.373e-03 5.791e-03 -2.196 -2.237 -0.042 - NaHCO3 2.149e-05 2.153e-05 -4.668 -4.667 0.001 - NaSO4- 4.160e-06 3.776e-06 -5.381 -5.423 -0.042 - NaCO3- 1.479e-06 1.343e-06 -5.830 -5.872 -0.042 -O(0) 5.112e-04 - O2 2.556e-04 2.561e-04 -3.592 -3.592 0.001 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.722 -142.764 -0.042 - H2S 0.000e+00 0.000e+00 -143.427 -143.426 0.001 - S5-2 0.000e+00 0.000e+00 -144.617 -144.755 -0.139 - S4-2 0.000e+00 0.000e+00 -144.844 -144.989 -0.145 - S6-2 0.000e+00 0.000e+00 -144.908 -145.041 -0.133 - S-2 0.000e+00 0.000e+00 -147.910 -148.078 -0.168 - S3-2 0.000e+00 0.000e+00 -148.290 -148.442 -0.152 - S2-2 0.000e+00 0.000e+00 -149.530 -149.688 -0.158 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -312.228 -312.270 -0.042 - As3S4(HS)2- 0.000e+00 0.000e+00 -933.774 -933.816 -0.042 -S(6) 2.072e-04 - SO4-2 1.902e-04 1.301e-04 -3.721 -3.886 -0.165 - CaSO4 6.687e-06 6.700e-06 -5.175 -5.174 0.001 - MgSO4 6.180e-06 6.192e-06 -5.209 -5.208 0.001 - NaSO4- 4.160e-06 3.776e-06 -5.381 -5.423 -0.042 - HSO4- 3.469e-10 3.149e-10 -9.460 -9.502 -0.042 - CaHSO4+ 1.077e-12 9.772e-13 -11.968 -12.010 -0.042 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -3.11 -7.47 -4.36 CaSO4 - Aragonite -0.16 -8.49 -8.34 CaCO3 - Arsenolite -72.97 -74.35 -1.38 As2O3 - Artinite -6.68 2.92 9.60 MgCO3:Mg(OH)2:3H2O - As2O5(cr) -38.79 -30.56 8.23 As2O5 - As2S3(am) -480.55 -525.45 -44.90 As2S3 - As_native -86.51 -99.04 -12.53 As - Brucite -5.32 11.52 16.84 Mg(OH)2 - Ca3(AsO4)2:4w -19.02 -37.92 -18.91 Ca3(AsO4)2:4H2O - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -141.16 -144.02 -2.86 CH4 - Claudetite -73.01 -74.35 -1.34 As2O3 - CO2(g) -1.96 -3.43 -1.47 CO2 - Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 - Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 - Epsomite -5.44 -7.58 -2.14 MgSO4:7H2O - Gypsum -2.89 -7.47 -4.58 CaSO4:2H2O - H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -142.43 -143.43 -1.00 H2S - Halite -7.74 -6.15 1.58 NaCl - Huntite -4.32 -34.28 -29.97 CaMg3(CO3)4 - Hydromagnesite -14.11 -22.87 -8.76 Mg5(CO3)4(OH)2:4H2O - Magnesite -0.57 -8.60 -8.03 MgCO3 - Mirabilite -7.25 -8.36 -1.11 Na2SO4:10H2O - Nahcolite -3.87 -4.42 -0.55 NaHCO3 - Natron -8.07 -9.38 -1.31 Na2CO3:10H2O - Nesquehonite -2.98 -8.60 -5.62 MgCO3:3H2O - O2(g) -0.70 -3.59 -2.89 O2 - Orpiment -479.15 -525.45 -46.30 As2S3 - Portlandite -11.18 11.62 22.80 Ca(OH)2 - Realgar -188.22 -208.17 -19.94 AsS - Sulfur -107.02 -122.04 -15.03 S - Thenardite -8.18 -8.36 -0.18 Na2SO4 - Thermonatrite -9.50 -9.38 0.12 Na2CO3:H2O - Trona -13.00 -13.80 -0.80 NaHCO3:Na2CO3:2H2O - - Beginning of advection time step 81, cumulative pore volumes 81.000000. Beginning of advection time step 82, cumulative pore volumes 82.000000. Beginning of advection time step 83, cumulative pore volumes 83.000000. @@ -1681,209 +884,6 @@ Beginning of advection time step 97, cumulative pore volumes 97.000000. Beginning of advection time step 98, cumulative pore volumes 98.000000. Beginning of advection time step 99, cumulative pore volumes 99.000000. Beginning of advection time step 100, cumulative pore volumes 100.000000. - -Cell 1. - -Using solution 1. Solution after simulation 4. -Using exchange 1. Exchange assemblage after simulation 5. -Using surface 1. Surface assemblage after simulation 5. -Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00 -Dolomite -0.00 -17.09 -17.09 1.565e+00 1.565e+00 -5.456e-05 - -------------------------------Surface composition------------------------------ - -Hfo - 2.005e-03 Surface charge, eq - 1.075e-02 sigma, C/m**2 - 4.415e-02 psi, V - -1.719e+00 -F*psi/RT - 1.793e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 1.800e+04 m**2 for 3.000e+01 g - - -Hfo_w - 7.000e-02 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 5.116e-02 0.731 5.116e-02 -1.291 - Hfo_wOH2+ 1.176e-02 0.168 1.177e-02 -1.929 - Hfo_wO- 5.096e-03 0.073 5.097e-03 -2.293 - Hfo_wOHSO4-2 1.038e-03 0.015 1.038e-03 -2.984 - Hfo_wOHAsO4-3 8.220e-04 0.012 8.221e-04 -3.085 - Hfo_wSO4- 1.197e-04 0.002 1.197e-04 -3.922 - Hfo_wHAsO4- 9.734e-07 0.000 9.735e-07 -6.012 - Hfo_wH2AsO4 7.244e-09 0.000 7.244e-09 -8.140 - Hfo_wOCa+ 1.086e-13 0.000 1.086e-13 -12.964 - Hfo_wOMg+ 8.842e-14 0.000 8.843e-14 -13.053 - Hfo_wH2AsO3 1.499e-33 0.000 1.499e-33 -32.824 - ------------------------------Exchange composition------------------------------ - -X 1.000e+00 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 3.218e-01 6.437e-01 6.437e-01 0.000 - MgX2 1.654e-01 3.308e-01 3.308e-01 0.000 - NaX 2.548e-02 2.548e-02 2.548e-02 0.000 - HX 7.530e-06 7.530e-06 7.530e-06 0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 1.811e-10 1.810e-10 - C 7.229e-03 7.228e-03 - Ca 1.222e-03 1.222e-03 - Cl 1.337e-04 1.337e-04 - Mg 9.867e-04 9.866e-04 - Na 2.461e-03 2.461e-03 - S 1.889e-04 1.888e-04 - -----------------------------Description of solution---------------------------- - - pH = 7.182 Charge balance - pe = 13.440 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 8.921e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.402e-03 - Total CO2 (mol/kg) = 7.229e-03 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.426e-05 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26 - Iterations = 9 - Total H = 1.110123e+02 - Total O = 5.552510e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - OH- 1.678e-07 1.522e-07 -6.775 -6.818 -0.043 - H+ 7.172e-08 6.577e-08 -7.144 -7.182 -0.038 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -As(3) 1.151e-37 - H3AsO3 1.137e-37 1.140e-37 -36.944 -36.943 0.001 - H2AsO3- 1.353e-39 1.227e-39 -38.869 -38.911 -0.043 - H4AsO3+ 0.000e+00 0.000e+00 -44.388 -44.430 -0.043 - HAsO3-2 0.000e+00 0.000e+00 -46.259 -46.429 -0.170 - AsO3-3 0.000e+00 0.000e+00 -54.564 -54.947 -0.383 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.908 -310.951 -0.043 - As3S4(HS)2- 0.000e+00 0.000e+00 -928.973 -929.016 -0.043 -As(5) 1.811e-10 - HAsO4-2 1.060e-10 7.159e-11 -9.975 -10.145 -0.170 - H2AsO4- 7.507e-11 6.806e-11 -10.125 -10.167 -0.043 - AsO4-3 5.890e-15 2.437e-15 -14.230 -14.613 -0.383 - H3AsO4 8.914e-16 8.932e-16 -15.050 -15.049 0.001 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -143.662 -143.662 0.001 -C(4) 7.229e-03 - HCO3- 6.259e-03 5.692e-03 -2.204 -2.245 -0.041 - CO2 8.402e-04 8.419e-04 -3.076 -3.075 0.001 - CaHCO3+ 6.233e-05 5.651e-05 -4.205 -4.248 -0.043 - MgHCO3+ 4.658e-05 4.223e-05 -4.332 -4.374 -0.043 - NaHCO3 7.110e-06 7.125e-06 -5.148 -5.147 0.001 - CO3-2 5.932e-06 4.058e-06 -5.227 -5.392 -0.165 - CaCO3 5.281e-06 5.292e-06 -5.277 -5.276 0.001 - MgCO3 2.450e-06 2.455e-06 -5.611 -5.610 0.001 - NaCO3- 1.856e-07 1.682e-07 -6.732 -6.774 -0.043 -Ca 1.222e-03 - Ca+2 1.138e-03 7.784e-04 -2.944 -3.109 -0.165 - CaHCO3+ 6.233e-05 5.651e-05 -4.205 -4.248 -0.043 - CaSO4 1.640e-05 1.644e-05 -4.785 -4.784 0.001 - CaCO3 5.281e-06 5.292e-06 -5.277 -5.276 0.001 - CaOH+ 2.166e-09 1.964e-09 -8.664 -8.707 -0.043 - CaHSO4+ 6.986e-12 6.334e-12 -11.156 -11.198 -0.043 -Cl 1.337e-04 - Cl- 1.337e-04 1.210e-04 -3.874 -3.917 -0.043 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 -Mg 9.867e-04 - Mg+2 9.219e-04 6.340e-04 -3.035 -3.198 -0.163 - MgHCO3+ 4.658e-05 4.223e-05 -4.332 -4.374 -0.043 - MgSO4 1.570e-05 1.573e-05 -4.804 -4.803 0.001 - MgCO3 2.450e-06 2.455e-06 -5.611 -5.610 0.001 - MgOH+ 3.860e-08 3.499e-08 -7.413 -7.456 -0.043 -Na 2.461e-03 - Na+ 2.453e-03 2.226e-03 -2.610 -2.652 -0.042 - NaHCO3 7.110e-06 7.125e-06 -5.148 -5.147 0.001 - NaSO4- 1.302e-06 1.181e-06 -5.885 -5.928 -0.043 - NaCO3- 1.856e-07 1.682e-07 -6.732 -6.774 -0.043 -O(0) 5.112e-04 - O2 2.556e-04 2.561e-04 -3.592 -3.592 0.001 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.389 -142.432 -0.043 - H2S 0.000e+00 0.000e+00 -142.673 -142.672 0.001 - S5-2 0.000e+00 0.000e+00 -144.705 -144.845 -0.140 - S4-2 0.000e+00 0.000e+00 -144.932 -145.079 -0.147 - S6-2 0.000e+00 0.000e+00 -144.997 -145.131 -0.134 - S-2 0.000e+00 0.000e+00 -147.998 -148.168 -0.170 - S3-2 0.000e+00 0.000e+00 -148.378 -148.532 -0.154 - S2-2 0.000e+00 0.000e+00 -149.618 -149.778 -0.160 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.908 -310.951 -0.043 - As3S4(HS)2- 0.000e+00 0.000e+00 -928.973 -929.016 -0.043 -S(6) 1.889e-04 - SO4-2 1.554e-04 1.058e-04 -3.808 -3.975 -0.167 - CaSO4 1.640e-05 1.644e-05 -4.785 -4.784 0.001 - MgSO4 1.570e-05 1.573e-05 -4.804 -4.803 0.001 - NaSO4- 1.302e-06 1.181e-06 -5.885 -5.928 -0.043 - HSO4- 7.465e-10 6.768e-10 -9.127 -9.170 -0.043 - CaHSO4+ 6.986e-12 6.334e-12 -11.156 -11.198 -0.043 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -2.72 -7.08 -4.36 CaSO4 - Aragonite -0.16 -8.50 -8.34 CaCO3 - Arsenolite -72.51 -73.89 -1.38 As2O3 - Artinite -7.02 2.58 9.60 MgCO3:Mg(OH)2:3H2O - As2O5(cr) -38.33 -30.10 8.23 As2O5 - As2S3(am) -477.83 -522.73 -44.90 As2S3 - As_native -86.28 -98.81 -12.53 As - Brucite -5.67 11.17 16.84 Mg(OH)2 - Ca3(AsO4)2:4w -19.65 -38.55 -18.91 Ca3(AsO4)2:4H2O - Calcite -0.02 -8.50 -8.48 CaCO3 - CH4(g) -140.80 -143.66 -2.86 CH4 - Claudetite -72.55 -73.89 -1.34 As2O3 - CO2(g) -1.61 -3.07 -1.47 CO2 - Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 - Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 - Epsomite -5.03 -7.17 -2.14 MgSO4:7H2O - Gypsum -2.50 -7.08 -4.58 CaSO4:2H2O - H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -141.68 -142.67 -1.00 H2S - Halite -8.15 -6.57 1.58 NaCl - Huntite -4.30 -34.27 -29.97 CaMg3(CO3)4 - Hydromagnesite -14.43 -23.19 -8.76 Mg5(CO3)4(OH)2:4H2O - Magnesite -0.56 -8.59 -8.03 MgCO3 - Mirabilite -8.17 -9.28 -1.11 Na2SO4:10H2O - Nahcolite -4.35 -4.90 -0.55 NaHCO3 - Natron -9.39 -10.70 -1.31 Na2CO3:10H2O - Nesquehonite -2.97 -8.59 -5.62 MgCO3:3H2O - O2(g) -0.70 -3.59 -2.89 O2 - Orpiment -476.43 -522.73 -46.30 As2S3 - Portlandite -11.55 11.25 22.80 Ca(OH)2 - Realgar -187.23 -207.18 -19.94 AsS - Sulfur -106.26 -121.29 -15.03 S - Thenardite -9.10 -9.28 -0.18 Na2SO4 - Thermonatrite -10.82 -10.70 0.12 Na2CO3:H2O - Trona -14.80 -15.59 -0.80 NaHCO3:Na2CO3:2H2O - - Beginning of advection time step 101, cumulative pore volumes 101.000000. Beginning of advection time step 102, cumulative pore volumes 102.000000. Beginning of advection time step 103, cumulative pore volumes 103.000000. @@ -1904,209 +904,6 @@ Beginning of advection time step 117, cumulative pore volumes 117.000000. Beginning of advection time step 118, cumulative pore volumes 118.000000. Beginning of advection time step 119, cumulative pore volumes 119.000000. Beginning of advection time step 120, cumulative pore volumes 120.000000. - -Cell 1. - -Using solution 1. Solution after simulation 4. -Using exchange 1. Exchange assemblage after simulation 5. -Using surface 1. Surface assemblage after simulation 5. -Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00 -Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.153e-06 - -------------------------------Surface composition------------------------------ - -Hfo - 2.333e-03 Surface charge, eq - 1.251e-02 sigma, C/m**2 - 4.866e-02 psi, V - -1.894e+00 -F*psi/RT - 1.505e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 1.800e+04 m**2 for 3.000e+01 g - - -Hfo_w - 7.000e-02 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 5.018e-02 0.717 5.018e-02 -1.299 - Hfo_wOH2+ 1.268e-02 0.181 1.268e-02 -1.897 - Hfo_wO- 4.548e-03 0.065 4.548e-03 -2.342 - Hfo_wOHSO4-2 1.569e-03 0.022 1.569e-03 -2.804 - Hfo_wOHAsO4-3 8.218e-04 0.012 8.219e-04 -3.085 - Hfo_wSO4- 1.988e-04 0.003 1.988e-04 -3.702 - Hfo_wHAsO4- 1.176e-06 0.000 1.176e-06 -5.930 - Hfo_wH2AsO4 9.617e-09 0.000 9.618e-09 -8.017 - Hfo_wOCa+ 9.482e-14 0.000 9.482e-14 -13.023 - Hfo_wOMg+ 7.699e-14 0.000 7.699e-14 -13.114 - Hfo_wH2AsO3 1.990e-33 0.000 1.990e-33 -32.701 - ------------------------------Exchange composition------------------------------ - -X 1.000e+00 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 3.292e-01 6.584e-01 6.584e-01 -0.000 - MgX2 1.687e-01 3.373e-01 3.373e-01 -0.000 - NaX 4.301e-03 4.301e-03 4.301e-03 -0.000 - HX 8.461e-06 8.461e-06 8.461e-06 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 1.623e-10 1.623e-10 - C 7.117e-03 7.117e-03 - Ca 1.709e-03 1.709e-03 - Cl 1.337e-04 1.337e-04 - Mg 1.376e-03 1.376e-03 - Na 4.854e-04 4.853e-04 - S 2.190e-04 2.189e-04 - -----------------------------Description of solution---------------------------- - - pH = 7.065 Charge balance - pe = 13.557 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 9.464e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.091e-03 - Total CO2 (mol/kg) = 7.117e-03 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.811e-06 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 10 - Total H = 1.110124e+02 - Total O = 5.552488e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - OH- 1.285e-07 1.162e-07 -6.891 -6.935 -0.044 - H+ 9.412e-08 8.614e-08 -7.026 -7.065 -0.038 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -As(3) 1.553e-37 - H3AsO3 1.539e-37 1.542e-37 -36.813 -36.812 0.001 - H2AsO3- 1.402e-39 1.268e-39 -38.853 -38.897 -0.044 - H4AsO3+ 0.000e+00 0.000e+00 -44.138 -44.182 -0.044 - HAsO3-2 0.000e+00 0.000e+00 -46.357 -46.532 -0.175 - AsO3-3 0.000e+00 0.000e+00 -54.774 -55.167 -0.393 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.353 -310.397 -0.044 - As3S4(HS)2- 0.000e+00 0.000e+00 -927.077 -927.121 -0.044 -As(5) 1.623e-10 - HAsO4-2 8.450e-11 5.650e-11 -10.073 -10.248 -0.175 - H2AsO4- 7.779e-11 7.035e-11 -10.109 -10.153 -0.044 - AsO4-3 3.632e-15 1.468e-15 -14.440 -14.833 -0.393 - H3AsO4 1.206e-15 1.209e-15 -14.918 -14.918 0.001 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -143.570 -143.570 0.001 -C(4) 7.117e-03 - HCO3- 5.922e-03 5.373e-03 -2.228 -2.270 -0.042 - CO2 1.039e-03 1.041e-03 -2.984 -2.983 0.001 - CaHCO3+ 8.197e-05 7.412e-05 -4.086 -4.130 -0.044 - MgHCO3+ 6.106e-05 5.522e-05 -4.214 -4.258 -0.044 - CaCO3 5.289e-06 5.300e-06 -5.277 -5.276 0.001 - CO3-2 4.317e-06 2.925e-06 -5.365 -5.534 -0.169 - MgCO3 2.446e-06 2.452e-06 -5.612 -5.611 0.001 - NaHCO3 1.320e-06 1.323e-06 -5.879 -5.878 0.001 - NaCO3- 2.638e-08 2.385e-08 -7.579 -7.622 -0.044 -Ca 1.709e-03 - Ca+2 1.597e-03 1.082e-03 -2.797 -2.966 -0.169 - CaHCO3+ 8.197e-05 7.412e-05 -4.086 -4.130 -0.044 - CaSO4 2.473e-05 2.478e-05 -4.607 -4.606 0.001 - CaCO3 5.289e-06 5.300e-06 -5.277 -5.276 0.001 - CaOH+ 2.304e-09 2.083e-09 -8.638 -8.681 -0.044 - CaHSO4+ 1.383e-11 1.251e-11 -10.859 -10.903 -0.044 -Cl 1.337e-04 - Cl- 1.337e-04 1.207e-04 -3.874 -3.918 -0.044 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 -Mg 1.376e-03 - Mg+2 1.289e-03 8.783e-04 -2.890 -3.056 -0.167 - MgHCO3+ 6.106e-05 5.522e-05 -4.214 -4.258 -0.044 - MgSO4 2.359e-05 2.364e-05 -4.627 -4.626 0.001 - MgCO3 2.446e-06 2.452e-06 -5.612 -5.611 0.001 - MgOH+ 4.093e-08 3.701e-08 -7.388 -7.432 -0.044 -Na 4.854e-04 - Na+ 4.837e-04 4.379e-04 -3.315 -3.359 -0.043 - NaHCO3 1.320e-06 1.323e-06 -5.879 -5.878 0.001 - NaSO4- 2.787e-07 2.520e-07 -6.555 -6.599 -0.044 - NaCO3- 2.638e-08 2.385e-08 -7.579 -7.622 -0.044 -O(0) 5.112e-04 - O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.236 -142.279 -0.044 - H2S 0.000e+00 0.000e+00 -142.403 -142.402 0.001 - S5-2 0.000e+00 0.000e+00 -144.666 -144.810 -0.143 - S4-2 0.000e+00 0.000e+00 -144.893 -145.044 -0.150 - S6-2 0.000e+00 0.000e+00 -144.959 -145.096 -0.137 - S-2 0.000e+00 0.000e+00 -147.958 -148.133 -0.175 - S3-2 0.000e+00 0.000e+00 -148.339 -148.497 -0.158 - S2-2 0.000e+00 0.000e+00 -149.578 -149.743 -0.164 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.353 -310.397 -0.044 - As3S4(HS)2- 0.000e+00 0.000e+00 -927.077 -927.121 -0.044 -S(6) 2.190e-04 - SO4-2 1.704e-04 1.148e-04 -3.769 -3.940 -0.171 - CaSO4 2.473e-05 2.478e-05 -4.607 -4.606 0.001 - MgSO4 2.359e-05 2.364e-05 -4.627 -4.626 0.001 - NaSO4- 2.787e-07 2.520e-07 -6.555 -6.599 -0.044 - HSO4- 1.064e-09 9.618e-10 -8.973 -9.017 -0.044 - CaHSO4+ 1.383e-11 1.251e-11 -10.859 -10.903 -0.044 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -2.55 -6.91 -4.36 CaSO4 - Aragonite -0.16 -8.50 -8.34 CaCO3 - Arsenolite -72.24 -73.62 -1.38 As2O3 - Artinite -7.12 2.48 9.60 MgCO3:Mg(OH)2:3H2O - As2O5(cr) -38.06 -29.83 8.23 As2O5 - As2S3(am) -476.76 -521.66 -44.90 As2S3 - As_native -86.15 -98.68 -12.53 As - Brucite -5.77 11.07 16.84 Mg(OH)2 - Ca3(AsO4)2:4w -19.66 -38.56 -18.91 Ca3(AsO4)2:4H2O - Calcite -0.02 -8.50 -8.48 CaCO3 - CH4(g) -140.71 -143.57 -2.86 CH4 - Claudetite -72.28 -73.62 -1.34 As2O3 - CO2(g) -1.51 -2.98 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 - Epsomite -4.86 -7.00 -2.14 MgSO4:7H2O - Gypsum -2.33 -6.91 -4.58 CaSO4:2H2O - H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -141.41 -142.40 -1.00 H2S - Halite -8.86 -7.28 1.58 NaCl - Huntite -4.30 -34.27 -29.97 CaMg3(CO3)4 - Hydromagnesite -14.53 -23.29 -8.76 Mg5(CO3)4(OH)2:4H2O - Magnesite -0.56 -8.59 -8.03 MgCO3 - Mirabilite -9.54 -10.66 -1.11 Na2SO4:10H2O - Nahcolite -5.08 -5.63 -0.55 NaHCO3 - Natron -10.94 -12.25 -1.31 Na2CO3:10H2O - Nesquehonite -2.97 -8.59 -5.62 MgCO3:3H2O - O2(g) -0.70 -3.59 -2.89 O2 - Orpiment -475.36 -521.66 -46.30 As2S3 - Portlandite -11.64 11.16 22.80 Ca(OH)2 - Realgar -186.83 -206.78 -19.94 AsS - Sulfur -105.99 -121.02 -15.03 S - Thenardite -10.48 -10.66 -0.18 Na2SO4 - Thermonatrite -12.38 -12.25 0.12 Na2CO3:H2O - Trona -17.08 -17.88 -0.80 NaHCO3:Na2CO3:2H2O - - Beginning of advection time step 121, cumulative pore volumes 121.000000. Beginning of advection time step 122, cumulative pore volumes 122.000000. Beginning of advection time step 123, cumulative pore volumes 123.000000. @@ -2127,209 +924,6 @@ Beginning of advection time step 137, cumulative pore volumes 137.000000. Beginning of advection time step 138, cumulative pore volumes 138.000000. Beginning of advection time step 139, cumulative pore volumes 139.000000. Beginning of advection time step 140, cumulative pore volumes 140.000000. - -Cell 1. - -Using solution 1. Solution after simulation 4. -Using exchange 1. Exchange assemblage after simulation 5. -Using surface 1. Surface assemblage after simulation 5. -Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00 -Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 2.132e-06 - -------------------------------Surface composition------------------------------ - -Hfo - 2.378e-03 Surface charge, eq - 1.275e-02 sigma, C/m**2 - 4.912e-02 psi, V - -1.912e+00 -F*psi/RT - 1.478e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 1.800e+04 m**2 for 3.000e+01 g - - -Hfo_w - 7.000e-02 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 4.994e-02 0.713 4.994e-02 -1.302 - Hfo_wOH2+ 1.289e-02 0.184 1.289e-02 -1.890 - Hfo_wO- 4.431e-03 0.063 4.431e-03 -2.353 - Hfo_wOHSO4-2 1.698e-03 0.024 1.698e-03 -2.770 - Hfo_wOHAsO4-3 8.218e-04 0.012 8.218e-04 -3.085 - Hfo_wSO4- 2.198e-04 0.003 2.198e-04 -3.658 - Hfo_wHAsO4- 1.226e-06 0.000 1.227e-06 -5.911 - Hfo_wH2AsO4 1.025e-08 0.000 1.025e-08 -7.989 - Hfo_wOCa+ 9.387e-14 0.000 9.387e-14 -13.027 - Hfo_wOMg+ 7.538e-14 0.000 7.538e-14 -13.123 - Hfo_wH2AsO3 2.120e-33 0.000 2.120e-33 -32.674 - ------------------------------Exchange composition------------------------------ - -X 1.000e+00 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 3.314e-01 6.627e-01 6.627e-01 0.000 - MgX2 1.679e-01 3.358e-01 3.358e-01 0.000 - NaX 1.435e-03 1.435e-03 1.435e-03 0.000 - HX 8.602e-06 8.602e-06 8.602e-06 0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 1.640e-10 1.639e-10 - C 7.115e-03 7.115e-03 - Ca 1.806e-03 1.805e-03 - Cl 1.337e-04 1.337e-04 - Mg 1.438e-03 1.438e-03 - Na 1.658e-04 1.658e-04 - S 2.323e-04 2.323e-04 - -----------------------------Description of solution---------------------------- - - pH = 7.048 Charge balance - pe = 13.574 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 9.599e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.055e-03 - Total CO2 (mol/kg) = 7.115e-03 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.682e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 10 - Total H = 1.110125e+02 - Total O = 5.552492e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - OH- 1.236e-07 1.117e-07 -6.908 -6.952 -0.044 - H+ 9.795e-08 8.960e-08 -7.009 -7.048 -0.039 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -As(3) 1.662e-37 - H3AsO3 1.648e-37 1.651e-37 -36.783 -36.782 0.001 - H2AsO3- 1.444e-39 1.305e-39 -38.841 -38.885 -0.044 - H4AsO3+ 0.000e+00 0.000e+00 -44.091 -44.135 -0.044 - HAsO3-2 0.000e+00 0.000e+00 -46.361 -46.537 -0.176 - AsO3-3 0.000e+00 0.000e+00 -54.793 -55.189 -0.396 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.231 -310.275 -0.044 - As3S4(HS)2- 0.000e+00 0.000e+00 -926.677 -926.720 -0.044 -As(5) 1.640e-10 - HAsO4-2 8.383e-11 5.591e-11 -10.077 -10.253 -0.176 - H2AsO4- 8.012e-11 7.240e-11 -10.096 -10.140 -0.044 - AsO4-3 3.475e-15 1.397e-15 -14.459 -14.855 -0.396 - H3AsO4 1.291e-15 1.294e-15 -14.889 -14.888 0.001 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -143.557 -143.556 0.001 -C(4) 7.115e-03 - HCO3- 5.882e-03 5.333e-03 -2.230 -2.273 -0.043 - CO2 1.072e-03 1.075e-03 -2.970 -2.969 0.001 - CaHCO3+ 8.579e-05 7.752e-05 -4.067 -4.111 -0.044 - MgHCO3+ 6.320e-05 5.711e-05 -4.199 -4.243 -0.044 - CaCO3 5.318e-06 5.330e-06 -5.274 -5.273 0.001 - CO3-2 4.130e-06 2.792e-06 -5.384 -5.554 -0.170 - MgCO3 2.433e-06 2.438e-06 -5.614 -5.613 0.001 - NaHCO3 4.474e-07 4.484e-07 -6.349 -6.348 0.001 - NaCO3- 8.600e-09 7.772e-09 -8.065 -8.109 -0.044 -Ca 1.806e-03 - Ca+2 1.687e-03 1.140e-03 -2.773 -2.943 -0.170 - CaHCO3+ 8.579e-05 7.752e-05 -4.067 -4.111 -0.044 - CaSO4 2.733e-05 2.739e-05 -4.563 -4.562 0.001 - CaCO3 5.318e-06 5.330e-06 -5.274 -5.273 0.001 - CaOH+ 2.336e-09 2.111e-09 -8.632 -8.676 -0.044 - CaHSO4+ 1.591e-11 1.437e-11 -10.798 -10.842 -0.044 -Cl 1.337e-04 - Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 -Mg 1.438e-03 - Mg+2 1.346e-03 9.152e-04 -2.871 -3.038 -0.168 - MgHCO3+ 6.320e-05 5.711e-05 -4.199 -4.243 -0.044 - MgSO4 2.578e-05 2.584e-05 -4.589 -4.588 0.001 - MgCO3 2.433e-06 2.438e-06 -5.614 -5.613 0.001 - MgOH+ 4.103e-08 3.708e-08 -7.387 -7.431 -0.044 -Na 1.658e-04 - Na+ 1.653e-04 1.495e-04 -3.782 -3.825 -0.043 - NaHCO3 4.474e-07 4.484e-07 -6.349 -6.348 0.001 - NaSO4- 9.987e-08 9.025e-08 -7.001 -7.045 -0.044 - NaCO3- 8.600e-09 7.772e-09 -8.065 -8.109 -0.044 -O(0) 5.112e-04 - O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.198 -142.242 -0.044 - H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001 - S5-2 0.000e+00 0.000e+00 -144.645 -144.789 -0.144 - S4-2 0.000e+00 0.000e+00 -144.872 -145.023 -0.151 - S6-2 0.000e+00 0.000e+00 -144.937 -145.075 -0.138 - S-2 0.000e+00 0.000e+00 -147.936 -148.112 -0.176 - S3-2 0.000e+00 0.000e+00 -148.317 -148.476 -0.159 - S2-2 0.000e+00 0.000e+00 -149.557 -149.722 -0.165 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.231 -310.275 -0.044 - As3S4(HS)2- 0.000e+00 0.000e+00 -926.677 -926.720 -0.044 -S(6) 2.323e-04 - SO4-2 1.791e-04 1.204e-04 -3.747 -3.919 -0.172 - CaSO4 2.733e-05 2.739e-05 -4.563 -4.562 0.001 - MgSO4 2.578e-05 2.584e-05 -4.589 -4.588 0.001 - NaSO4- 9.987e-08 9.025e-08 -7.001 -7.045 -0.044 - HSO4- 1.161e-09 1.049e-09 -8.935 -8.979 -0.044 - CaHSO4+ 1.591e-11 1.437e-11 -10.798 -10.842 -0.044 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -2.50 -6.86 -4.36 CaSO4 - Aragonite -0.16 -8.50 -8.34 CaCO3 - Arsenolite -72.18 -73.56 -1.38 As2O3 - Artinite -7.14 2.46 9.60 MgCO3:Mg(OH)2:3H2O - As2O5(cr) -38.00 -29.78 8.23 As2O5 - As2S3(am) -476.53 -521.43 -44.90 As2S3 - As_native -86.12 -98.65 -12.53 As - Brucite -5.78 11.06 16.84 Mg(OH)2 - Ca3(AsO4)2:4w -19.63 -38.54 -18.91 Ca3(AsO4)2:4H2O - Calcite -0.02 -8.50 -8.48 CaCO3 - CH4(g) -140.70 -143.56 -2.86 CH4 - Claudetite -72.22 -73.56 -1.34 As2O3 - CO2(g) -1.50 -2.97 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 - Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O - Gypsum -2.28 -6.86 -4.58 CaSO4:2H2O - H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -141.35 -142.35 -1.00 H2S - Halite -9.33 -7.74 1.58 NaCl - Huntite -4.31 -34.28 -29.97 CaMg3(CO3)4 - Hydromagnesite -14.55 -23.31 -8.76 Mg5(CO3)4(OH)2:4H2O - Magnesite -0.56 -8.59 -8.03 MgCO3 - Mirabilite -10.46 -11.57 -1.11 Na2SO4:10H2O - Nahcolite -5.55 -6.10 -0.55 NaHCO3 - Natron -11.89 -13.21 -1.31 Na2CO3:10H2O - Nesquehonite -2.97 -8.59 -5.62 MgCO3:3H2O - O2(g) -0.70 -3.59 -2.89 O2 - Orpiment -475.13 -521.43 -46.30 As2S3 - Portlandite -11.65 11.15 22.80 Ca(OH)2 - Realgar -186.75 -206.69 -19.94 AsS - Sulfur -105.94 -120.96 -15.03 S - Thenardite -11.39 -11.57 -0.18 Na2SO4 - Thermonatrite -13.33 -13.20 0.12 Na2CO3:H2O - Trona -18.51 -19.30 -0.80 NaHCO3:Na2CO3:2H2O - - Beginning of advection time step 141, cumulative pore volumes 141.000000. Beginning of advection time step 142, cumulative pore volumes 142.000000. Beginning of advection time step 143, cumulative pore volumes 143.000000. @@ -2350,209 +944,6 @@ Beginning of advection time step 157, cumulative pore volumes 157.000000. Beginning of advection time step 158, cumulative pore volumes 158.000000. Beginning of advection time step 159, cumulative pore volumes 159.000000. Beginning of advection time step 160, cumulative pore volumes 160.000000. - -Cell 1. - -Using solution 1. Solution after simulation 4. -Using exchange 1. Exchange assemblage after simulation 5. -Using surface 1. Surface assemblage after simulation 5. -Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00 -Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.465e-06 - -------------------------------Surface composition------------------------------ - -Hfo - 2.383e-03 Surface charge, eq - 1.278e-02 sigma, C/m**2 - 4.916e-02 psi, V - -1.914e+00 -F*psi/RT - 1.476e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 1.800e+04 m**2 for 3.000e+01 g - - -Hfo_w - 7.000e-02 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 4.990e-02 0.713 4.990e-02 -1.302 - Hfo_wOH2+ 1.292e-02 0.185 1.292e-02 -1.889 - Hfo_wO- 4.414e-03 0.063 4.415e-03 -2.355 - Hfo_wOHSO4-2 1.717e-03 0.025 1.717e-03 -2.765 - Hfo_wOHAsO4-3 8.218e-04 0.012 8.218e-04 -3.085 - Hfo_wSO4- 2.229e-04 0.003 2.229e-04 -3.652 - Hfo_wHAsO4- 1.234e-06 0.000 1.234e-06 -5.909 - Hfo_wH2AsO4 1.034e-08 0.000 1.034e-08 -7.985 - Hfo_wOCa+ 9.423e-14 0.000 9.423e-14 -13.026 - Hfo_wOMg+ 7.486e-14 0.000 7.487e-14 -13.126 - Hfo_wH2AsO3 2.139e-33 0.000 2.139e-33 -32.670 - ------------------------------Exchange composition------------------------------ - -X 1.000e+00 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 3.327e-01 6.654e-01 6.654e-01 0.000 - MgX2 1.668e-01 3.335e-01 3.335e-01 0.000 - NaX 1.101e-03 1.101e-03 1.101e-03 0.000 - HX 8.612e-06 8.612e-06 8.612e-06 0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 1.645e-10 1.645e-10 - C 7.117e-03 7.116e-03 - Ca 1.825e-03 1.825e-03 - Cl 1.337e-04 1.337e-04 - Mg 1.438e-03 1.438e-03 - Na 1.276e-04 1.276e-04 - S 2.347e-04 2.347e-04 - -----------------------------Description of solution---------------------------- - - pH = 7.046 Charge balance - pe = 13.576 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 9.619e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.052e-03 - Total CO2 (mol/kg) = 7.117e-03 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.135e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110125e+02 - Total O = 5.552494e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - OH- 1.231e-07 1.112e-07 -6.910 -6.954 -0.044 - H+ 9.840e-08 9.000e-08 -7.007 -7.046 -0.039 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -As(3) 1.678e-37 - H3AsO3 1.664e-37 1.667e-37 -36.779 -36.778 0.001 - H2AsO3- 1.451e-39 1.312e-39 -38.838 -38.882 -0.044 - H4AsO3+ 0.000e+00 0.000e+00 -44.085 -44.129 -0.044 - HAsO3-2 0.000e+00 0.000e+00 -46.360 -46.536 -0.176 - AsO3-3 0.000e+00 0.000e+00 -54.795 -55.191 -0.396 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.213 -310.257 -0.044 - As3S4(HS)2- 0.000e+00 0.000e+00 -926.619 -926.663 -0.044 -As(5) 1.645e-10 - HAsO4-2 8.392e-11 5.595e-11 -10.076 -10.252 -0.176 - H2AsO4- 8.055e-11 7.279e-11 -10.094 -10.138 -0.044 - AsO4-3 3.465e-15 1.392e-15 -14.460 -14.856 -0.396 - H3AsO4 1.304e-15 1.307e-15 -14.885 -14.884 0.001 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -143.555 -143.554 0.001 -C(4) 7.117e-03 - HCO3- 5.878e-03 5.330e-03 -2.231 -2.273 -0.043 - CO2 1.076e-03 1.079e-03 -2.968 -2.967 0.001 - CaHCO3+ 8.665e-05 7.829e-05 -4.062 -4.106 -0.044 - MgHCO3+ 6.315e-05 5.707e-05 -4.200 -4.244 -0.044 - CaCO3 5.347e-06 5.358e-06 -5.272 -5.271 0.001 - CO3-2 4.110e-06 2.777e-06 -5.386 -5.556 -0.170 - MgCO3 2.420e-06 2.425e-06 -5.616 -5.615 0.001 - NaHCO3 3.441e-07 3.449e-07 -6.463 -6.462 0.001 - NaCO3- 6.585e-09 5.951e-09 -8.181 -8.225 -0.044 -Ca 1.825e-03 - Ca+2 1.706e-03 1.152e-03 -2.768 -2.939 -0.171 - CaHCO3+ 8.665e-05 7.829e-05 -4.062 -4.106 -0.044 - CaSO4 2.787e-05 2.793e-05 -4.555 -4.554 0.001 - CaCO3 5.347e-06 5.358e-06 -5.272 -5.271 0.001 - CaOH+ 2.350e-09 2.123e-09 -8.629 -8.673 -0.044 - CaHSO4+ 1.630e-11 1.473e-11 -10.788 -10.832 -0.044 -Cl 1.337e-04 - Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 -Mg 1.438e-03 - Mg+2 1.347e-03 9.151e-04 -2.871 -3.039 -0.168 - MgHCO3+ 6.315e-05 5.707e-05 -4.200 -4.244 -0.044 - MgSO4 2.601e-05 2.607e-05 -4.585 -4.584 0.001 - MgCO3 2.420e-06 2.425e-06 -5.616 -5.615 0.001 - MgOH+ 4.085e-08 3.691e-08 -7.389 -7.433 -0.044 -Na 1.276e-04 - Na+ 1.272e-04 1.151e-04 -3.895 -3.939 -0.044 - NaHCO3 3.441e-07 3.449e-07 -6.463 -6.462 0.001 - NaSO4- 7.756e-08 7.009e-08 -7.110 -7.154 -0.044 - NaCO3- 6.585e-09 5.951e-09 -8.181 -8.225 -0.044 -O(0) 5.112e-04 - O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.192 -142.236 -0.044 - H2S 0.000e+00 0.000e+00 -142.341 -142.340 0.001 - S5-2 0.000e+00 0.000e+00 -144.641 -144.785 -0.144 - S4-2 0.000e+00 0.000e+00 -144.868 -145.019 -0.151 - S6-2 0.000e+00 0.000e+00 -144.933 -145.071 -0.138 - S-2 0.000e+00 0.000e+00 -147.932 -148.108 -0.176 - S3-2 0.000e+00 0.000e+00 -148.313 -148.472 -0.159 - S2-2 0.000e+00 0.000e+00 -149.553 -149.718 -0.165 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.213 -310.257 -0.044 - As3S4(HS)2- 0.000e+00 0.000e+00 -926.619 -926.663 -0.044 -S(6) 2.347e-04 - SO4-2 1.808e-04 1.215e-04 -3.743 -3.915 -0.172 - CaSO4 2.787e-05 2.793e-05 -4.555 -4.554 0.001 - MgSO4 2.601e-05 2.607e-05 -4.585 -4.584 0.001 - NaSO4- 7.756e-08 7.009e-08 -7.110 -7.154 -0.044 - HSO4- 1.177e-09 1.063e-09 -8.929 -8.973 -0.044 - CaHSO4+ 1.630e-11 1.473e-11 -10.788 -10.832 -0.044 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -2.49 -6.85 -4.36 CaSO4 - Aragonite -0.16 -8.50 -8.34 CaCO3 - Arsenolite -72.18 -73.56 -1.38 As2O3 - Artinite -7.14 2.46 9.60 MgCO3:Mg(OH)2:3H2O - As2O5(cr) -38.00 -29.77 8.23 As2O5 - As2S3(am) -476.50 -521.40 -44.90 As2S3 - As_native -86.11 -98.64 -12.53 As - Brucite -5.79 11.05 16.84 Mg(OH)2 - Ca3(AsO4)2:4w -19.62 -38.53 -18.91 Ca3(AsO4)2:4H2O - Calcite -0.02 -8.50 -8.48 CaCO3 - CH4(g) -140.69 -143.55 -2.86 CH4 - Claudetite -72.22 -73.56 -1.34 As2O3 - CO2(g) -1.50 -2.97 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 - Epsomite -4.81 -6.95 -2.14 MgSO4:7H2O - Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O - H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -141.34 -142.34 -1.00 H2S - Halite -9.44 -7.86 1.58 NaCl - Huntite -4.31 -34.28 -29.97 CaMg3(CO3)4 - Hydromagnesite -14.57 -23.33 -8.76 Mg5(CO3)4(OH)2:4H2O - Magnesite -0.57 -8.59 -8.03 MgCO3 - Mirabilite -10.68 -11.79 -1.11 Na2SO4:10H2O - Nahcolite -5.66 -6.21 -0.55 NaHCO3 - Natron -12.12 -13.44 -1.31 Na2CO3:10H2O - Nesquehonite -2.97 -8.60 -5.62 MgCO3:3H2O - O2(g) -0.70 -3.59 -2.89 O2 - Orpiment -475.10 -521.40 -46.30 As2S3 - Portlandite -11.65 11.15 22.80 Ca(OH)2 - Realgar -186.74 -206.68 -19.94 AsS - Sulfur -105.93 -120.96 -15.03 S - Thenardite -11.61 -11.79 -0.18 Na2SO4 - Thermonatrite -13.56 -13.43 0.12 Na2CO3:H2O - Trona -18.85 -19.65 -0.80 NaHCO3:Na2CO3:2H2O - - Beginning of advection time step 161, cumulative pore volumes 161.000000. Beginning of advection time step 162, cumulative pore volumes 162.000000. Beginning of advection time step 163, cumulative pore volumes 163.000000. @@ -2573,209 +964,6 @@ Beginning of advection time step 177, cumulative pore volumes 177.000000. Beginning of advection time step 178, cumulative pore volumes 178.000000. Beginning of advection time step 179, cumulative pore volumes 179.000000. Beginning of advection time step 180, cumulative pore volumes 180.000000. - -Cell 1. - -Using solution 1. Solution after simulation 4. -Using exchange 1. Exchange assemblage after simulation 5. -Using surface 1. Surface assemblage after simulation 5. -Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 -Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.206e-06 - -------------------------------Surface composition------------------------------ - -Hfo - 2.384e-03 Surface charge, eq - 1.278e-02 sigma, C/m**2 - 4.916e-02 psi, V - -1.913e+00 -F*psi/RT - 1.476e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 1.800e+04 m**2 for 3.000e+01 g - - -Hfo_w - 7.000e-02 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 4.990e-02 0.713 4.990e-02 -1.302 - Hfo_wOH2+ 1.292e-02 0.185 1.293e-02 -1.889 - Hfo_wO- 4.413e-03 0.063 4.413e-03 -2.355 - Hfo_wOHSO4-2 1.719e-03 0.025 1.719e-03 -2.765 - Hfo_wOHAsO4-3 8.218e-04 0.012 8.218e-04 -3.085 - Hfo_wSO4- 2.232e-04 0.003 2.232e-04 -3.651 - Hfo_wHAsO4- 1.235e-06 0.000 1.235e-06 -5.908 - Hfo_wH2AsO4 1.035e-08 0.000 1.035e-08 -7.985 - Hfo_wOCa+ 9.467e-14 0.000 9.468e-14 -13.024 - Hfo_wOMg+ 7.451e-14 0.000 7.452e-14 -13.128 - Hfo_wH2AsO3 2.141e-33 0.000 2.141e-33 -32.669 - ------------------------------Exchange composition------------------------------ - -X 1.000e+00 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 3.337e-01 6.675e-01 6.675e-01 0.000 - MgX2 1.657e-01 3.315e-01 3.315e-01 0.000 - NaX 1.062e-03 1.062e-03 1.062e-03 0.000 - HX 8.606e-06 8.606e-06 8.606e-06 0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 1.646e-10 1.646e-10 - C 7.117e-03 7.117e-03 - Ca 1.835e-03 1.834e-03 - Cl 1.337e-04 1.337e-04 - Mg 1.432e-03 1.432e-03 - Na 1.233e-04 1.233e-04 - S 2.351e-04 2.351e-04 - -----------------------------Description of solution---------------------------- - - pH = 7.046 Charge balance - pe = 13.577 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 9.623e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.053e-03 - Total CO2 (mol/kg) = 7.117e-03 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.004e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 10 - Total H = 1.110125e+02 - Total O = 5.552494e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - OH- 1.230e-07 1.112e-07 -6.910 -6.954 -0.044 - H+ 9.842e-08 9.002e-08 -7.007 -7.046 -0.039 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -As(3) 1.680e-37 - H3AsO3 1.665e-37 1.669e-37 -36.779 -36.778 0.001 - H2AsO3- 1.453e-39 1.312e-39 -38.838 -38.882 -0.044 - H4AsO3+ 0.000e+00 0.000e+00 -44.084 -44.128 -0.044 - HAsO3-2 0.000e+00 0.000e+00 -46.360 -46.536 -0.176 - AsO3-3 0.000e+00 0.000e+00 -54.794 -55.191 -0.396 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.211 -310.255 -0.044 - As3S4(HS)2- 0.000e+00 0.000e+00 -926.613 -926.657 -0.044 -As(5) 1.646e-10 - HAsO4-2 8.397e-11 5.598e-11 -10.076 -10.252 -0.176 - H2AsO4- 8.061e-11 7.284e-11 -10.094 -10.138 -0.044 - AsO4-3 3.467e-15 1.392e-15 -14.460 -14.856 -0.396 - H3AsO4 1.305e-15 1.308e-15 -14.884 -14.883 0.001 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -143.555 -143.554 0.001 -C(4) 7.117e-03 - HCO3- 5.878e-03 5.330e-03 -2.231 -2.273 -0.043 - CO2 1.077e-03 1.079e-03 -2.968 -2.967 0.001 - CaHCO3+ 8.707e-05 7.868e-05 -4.060 -4.104 -0.044 - MgHCO3+ 6.287e-05 5.681e-05 -4.202 -4.246 -0.044 - CaCO3 5.372e-06 5.384e-06 -5.270 -5.269 0.001 - CO3-2 4.109e-06 2.777e-06 -5.386 -5.556 -0.170 - MgCO3 2.408e-06 2.414e-06 -5.618 -5.617 0.001 - NaHCO3 3.323e-07 3.331e-07 -6.478 -6.477 0.001 - NaCO3- 6.359e-09 5.746e-09 -8.197 -8.241 -0.044 -Ca 1.835e-03 - Ca+2 1.714e-03 1.157e-03 -2.766 -2.937 -0.171 - CaHCO3+ 8.707e-05 7.868e-05 -4.060 -4.104 -0.044 - CaSO4 2.804e-05 2.810e-05 -4.552 -4.551 0.001 - CaCO3 5.372e-06 5.384e-06 -5.270 -5.269 0.001 - CaOH+ 2.361e-09 2.133e-09 -8.627 -8.671 -0.044 - CaHSO4+ 1.640e-11 1.482e-11 -10.785 -10.829 -0.044 -Cl 1.337e-04 - Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 -Mg 1.432e-03 - Mg+2 1.341e-03 9.110e-04 -2.873 -3.040 -0.168 - MgHCO3+ 6.287e-05 5.681e-05 -4.202 -4.246 -0.044 - MgSO4 2.593e-05 2.599e-05 -4.586 -4.585 0.001 - MgCO3 2.408e-06 2.414e-06 -5.618 -5.617 0.001 - MgOH+ 4.065e-08 3.673e-08 -7.391 -7.435 -0.044 -Na 1.233e-04 - Na+ 1.228e-04 1.111e-04 -3.911 -3.954 -0.044 - NaHCO3 3.323e-07 3.331e-07 -6.478 -6.477 0.001 - NaSO4- 7.500e-08 6.777e-08 -7.125 -7.169 -0.044 - NaCO3- 6.359e-09 5.746e-09 -8.197 -8.241 -0.044 -O(0) 5.112e-04 - O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.191 -142.235 -0.044 - H2S 0.000e+00 0.000e+00 -142.340 -142.339 0.001 - S5-2 0.000e+00 0.000e+00 -144.640 -144.785 -0.144 - S4-2 0.000e+00 0.000e+00 -144.867 -145.019 -0.151 - S6-2 0.000e+00 0.000e+00 -144.933 -145.071 -0.138 - S-2 0.000e+00 0.000e+00 -147.931 -148.108 -0.176 - S3-2 0.000e+00 0.000e+00 -148.313 -148.472 -0.159 - S2-2 0.000e+00 0.000e+00 -149.552 -149.718 -0.165 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.211 -310.255 -0.044 - As3S4(HS)2- 0.000e+00 0.000e+00 -926.613 -926.657 -0.044 -S(6) 2.351e-04 - SO4-2 1.810e-04 1.217e-04 -3.742 -3.915 -0.173 - CaSO4 2.804e-05 2.810e-05 -4.552 -4.551 0.001 - MgSO4 2.593e-05 2.599e-05 -4.586 -4.585 0.001 - NaSO4- 7.500e-08 6.777e-08 -7.125 -7.169 -0.044 - HSO4- 1.179e-09 1.065e-09 -8.929 -8.973 -0.044 - CaHSO4+ 1.640e-11 1.482e-11 -10.785 -10.829 -0.044 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -2.49 -6.85 -4.36 CaSO4 - Aragonite -0.16 -8.49 -8.34 CaCO3 - Arsenolite -72.17 -73.55 -1.38 As2O3 - Artinite -7.15 2.45 9.60 MgCO3:Mg(OH)2:3H2O - As2O5(cr) -37.99 -29.77 8.23 As2O5 - As2S3(am) -476.50 -521.40 -44.90 As2S3 - As_native -86.11 -98.64 -12.53 As - Brucite -5.79 11.05 16.84 Mg(OH)2 - Ca3(AsO4)2:4w -19.62 -38.52 -18.91 Ca3(AsO4)2:4H2O - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -140.69 -143.55 -2.86 CH4 - Claudetite -72.21 -73.55 -1.34 As2O3 - CO2(g) -1.50 -2.97 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 - Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O - Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O - H2(g) -41.24 -44.39 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -141.34 -142.34 -1.00 H2S - Halite -9.45 -7.87 1.58 NaCl - Huntite -4.32 -34.28 -29.97 CaMg3(CO3)4 - Hydromagnesite -14.58 -23.34 -8.76 Mg5(CO3)4(OH)2:4H2O - Magnesite -0.57 -8.60 -8.03 MgCO3 - Mirabilite -10.71 -11.82 -1.11 Na2SO4:10H2O - Nahcolite -5.68 -6.23 -0.55 NaHCO3 - Natron -12.15 -13.47 -1.31 Na2CO3:10H2O - Nesquehonite -2.98 -8.60 -5.62 MgCO3:3H2O - O2(g) -0.70 -3.59 -2.89 O2 - Orpiment -475.10 -521.40 -46.30 As2S3 - Portlandite -11.65 11.15 22.80 Ca(OH)2 - Realgar -186.74 -206.68 -19.94 AsS - Sulfur -105.93 -120.95 -15.03 S - Thenardite -11.64 -11.82 -0.18 Na2SO4 - Thermonatrite -13.59 -13.46 0.12 Na2CO3:H2O - Trona -18.90 -19.69 -0.80 NaHCO3:Na2CO3:2H2O - - Beginning of advection time step 181, cumulative pore volumes 181.000000. Beginning of advection time step 182, cumulative pore volumes 182.000000. Beginning of advection time step 183, cumulative pore volumes 183.000000. @@ -2809,153 +997,148 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 -Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.046e-06 +Calcite -0.01 -8.49 -8.48 0.000e+000 0 0.000e+000 +Dolomite 0.00 -17.09 -17.09 1.564e+000 1.564e+000 1.077e-006 ------------------------------Surface composition------------------------------ -Hfo - 2.383e-03 Surface charge, eq - 1.278e-02 sigma, C/m**2 - 4.915e-02 psi, V - -1.913e+00 -F*psi/RT - 1.476e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 1.800e+04 m**2 for 3.000e+01 g +Surf + 2.699e-003 Surface charge, eq + 1.447e-002 sigma, C/m**2 + 5.403e-002 psi, V + -2.103e+000 -F*psi/RT + 1.221e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 1.800e+004 m**2 for 3.000e+001 g -Hfo_w - 7.000e-02 moles +Surf + 7.000e-002 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 4.990e-02 0.713 4.990e-02 -1.302 - Hfo_wOH2+ 1.292e-02 0.185 1.292e-02 -1.889 - Hfo_wO- 4.413e-03 0.063 4.414e-03 -2.355 - Hfo_wOHSO4-2 1.719e-03 0.025 1.719e-03 -2.765 - Hfo_wOHAsO4-3 8.218e-04 0.012 8.218e-04 -3.085 - Hfo_wSO4- 2.231e-04 0.003 2.232e-04 -3.651 - Hfo_wHAsO4- 1.234e-06 0.000 1.234e-06 -5.909 - Hfo_wH2AsO4 1.035e-08 0.000 1.035e-08 -7.985 - Hfo_wOCa+ 9.507e-14 0.000 9.508e-14 -13.022 - Hfo_wOMg+ 7.422e-14 0.000 7.422e-14 -13.129 - Hfo_wH2AsO3 2.140e-33 0.000 2.141e-33 -32.669 + SurfOH 5.225e-002 0.746 5.225e-002 -1.282 + SurfOH2+ 1.119e-002 0.160 1.120e-002 -1.951 + SurfO- 5.586e-003 0.080 5.587e-003 -2.253 + SurfOHAsO4-3 9.695e-004 0.014 9.696e-004 -3.013 + SurfHAsO4- 9.966e-007 0.000 9.967e-007 -6.001 + SurfH2AsO4 6.910e-009 0.000 6.910e-009 -8.160 -----------------------------Exchange composition------------------------------ -X 1.000e+00 mol +X 1.000e+000 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - CaX2 3.346e-01 6.693e-01 6.693e-01 0.000 - MgX2 1.648e-01 3.297e-01 3.297e-01 0.000 - NaX 1.058e-03 1.058e-03 1.058e-03 0.000 - HX 8.599e-06 8.599e-06 8.599e-06 0.000 + CaX2 3.346e-001 6.692e-001 6.692e-001 -0.000 + MgX2 1.649e-001 3.298e-001 3.298e-001 -0.000 + NaX 1.058e-003 1.058e-003 1.058e-003 -0.000 + HX 8.600e-006 8.600e-006 8.600e-006 -0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - As 1.646e-10 1.646e-10 - C 7.117e-03 7.117e-03 - Ca 1.841e-03 1.841e-03 - Cl 1.337e-04 1.337e-04 - Mg 1.426e-03 1.426e-03 - Na 1.228e-04 1.228e-04 - S 2.351e-04 2.351e-04 + As 6.090e-011 6.090e-011 + C 7.117e-003 7.117e-003 + Ca 1.841e-003 1.841e-003 + Cl 1.337e-004 1.337e-004 + Mg 1.426e-003 1.426e-003 + Na 1.228e-004 1.228e-004 + S 2.351e-004 2.351e-004 ----------------------------Description of solution---------------------------- pH = 7.046 Charge balance pe = 13.576 Adjusted to redox equilibrium Activity of water = 1.000 - Ionic strength = 9.624e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.053e-03 - Total CO2 (mol/kg) = 7.117e-03 + Ionic strength = 9.623e-003 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 6.053e-003 + Total CO2 (mol/kg) = 7.117e-003 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.225e-08 + Electrical balance (eq) = 1.998e-008 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 10 - Total H = 1.110125e+02 - Total O = 5.552494e+01 + Iterations = 12 + Total H = 1.110125e+002 + Total O = 5.552494e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.231e-07 1.112e-07 -6.910 -6.954 -0.044 - H+ 9.839e-08 9.000e-08 -7.007 -7.046 -0.039 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -As(3) 1.679e-37 - H3AsO3 1.665e-37 1.669e-37 -36.779 -36.778 0.001 - H2AsO3- 1.453e-39 1.313e-39 -38.838 -38.882 -0.044 - H4AsO3+ 0.000e+00 0.000e+00 -44.084 -44.128 -0.044 - HAsO3-2 0.000e+00 0.000e+00 -46.360 -46.536 -0.176 - AsO3-3 0.000e+00 0.000e+00 -54.794 -55.190 -0.396 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.212 -310.256 -0.044 - As3S4(HS)2- 0.000e+00 0.000e+00 -926.614 -926.658 -0.044 -As(5) 1.646e-10 - HAsO4-2 8.400e-11 5.600e-11 -10.076 -10.252 -0.176 - H2AsO4- 8.061e-11 7.284e-11 -10.094 -10.138 -0.044 - AsO4-3 3.469e-15 1.393e-15 -14.460 -14.856 -0.396 - H3AsO4 1.305e-15 1.308e-15 -14.884 -14.883 0.001 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -143.555 -143.554 0.001 -C(4) 7.117e-03 - HCO3- 5.879e-03 5.330e-03 -2.231 -2.273 -0.043 - CO2 1.076e-03 1.079e-03 -2.968 -2.967 0.001 - CaHCO3+ 8.741e-05 7.898e-05 -4.058 -4.102 -0.044 - MgHCO3+ 6.260e-05 5.656e-05 -4.203 -4.247 -0.044 - CaCO3 5.394e-06 5.406e-06 -5.268 -5.267 0.001 - CO3-2 4.111e-06 2.778e-06 -5.386 -5.556 -0.170 - MgCO3 2.398e-06 2.404e-06 -5.620 -5.619 0.001 - NaHCO3 3.310e-07 3.317e-07 -6.480 -6.479 0.001 - NaCO3- 6.335e-09 5.724e-09 -8.198 -8.242 -0.044 -Ca 1.841e-03 - Ca+2 1.721e-03 1.162e-03 -2.764 -2.935 -0.171 - CaHCO3+ 8.741e-05 7.898e-05 -4.058 -4.102 -0.044 - CaSO4 2.815e-05 2.821e-05 -4.551 -4.550 0.001 - CaCO3 5.394e-06 5.406e-06 -5.268 -5.267 0.001 - CaOH+ 2.371e-09 2.142e-09 -8.625 -8.669 -0.044 - CaHSO4+ 1.646e-11 1.487e-11 -10.784 -10.828 -0.044 -Cl 1.337e-04 - Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 -Mg 1.426e-03 - Mg+2 1.335e-03 9.069e-04 -2.875 -3.042 -0.168 - MgHCO3+ 6.260e-05 5.656e-05 -4.203 -4.247 -0.044 - MgSO4 2.582e-05 2.587e-05 -4.588 -4.587 0.001 - MgCO3 2.398e-06 2.404e-06 -5.620 -5.619 0.001 - MgOH+ 4.049e-08 3.658e-08 -7.393 -7.437 -0.044 -Na 1.228e-04 - Na+ 1.224e-04 1.107e-04 -3.912 -3.956 -0.044 - NaHCO3 3.310e-07 3.317e-07 -6.480 -6.479 0.001 - NaSO4- 7.471e-08 6.751e-08 -7.127 -7.171 -0.044 - NaCO3- 6.335e-09 5.724e-09 -8.198 -8.242 -0.044 -O(0) 5.112e-04 - O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.191 -142.235 -0.044 - H2S 0.000e+00 0.000e+00 -142.340 -142.339 0.001 - S5-2 0.000e+00 0.000e+00 -144.640 -144.784 -0.144 - S4-2 0.000e+00 0.000e+00 -144.867 -145.018 -0.151 - S6-2 0.000e+00 0.000e+00 -144.933 -145.070 -0.138 - S-2 0.000e+00 0.000e+00 -147.931 -148.107 -0.176 - S3-2 0.000e+00 0.000e+00 -148.313 -148.471 -0.159 - S2-2 0.000e+00 0.000e+00 -149.552 -149.717 -0.165 - AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.212 -310.256 -0.044 - As3S4(HS)2- 0.000e+00 0.000e+00 -926.614 -926.658 -0.044 -S(6) 2.351e-04 - SO4-2 1.811e-04 1.217e-04 -3.742 -3.915 -0.173 - CaSO4 2.815e-05 2.821e-05 -4.551 -4.550 0.001 - MgSO4 2.582e-05 2.587e-05 -4.588 -4.587 0.001 - NaSO4- 7.471e-08 6.751e-08 -7.127 -7.171 -0.044 - HSO4- 1.178e-09 1.065e-09 -8.929 -8.973 -0.044 - CaHSO4+ 1.646e-11 1.487e-11 -10.784 -10.828 -0.044 + OH- 1.231e-007 1.112e-007 -6.910 -6.954 -0.044 + H+ 9.839e-008 9.000e-008 -7.007 -7.046 -0.039 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 +As(3) 4.168e-038 + H3AsO3 4.131e-038 4.141e-038 -37.384 -37.383 0.001 + H2AsO3- 3.605e-040 3.257e-040 -39.443 -39.487 -0.044 + H4AsO3+ 0.000e+000 0.000e+000 -44.690 -44.734 -0.044 + HAsO3-2 0.000e+000 0.000e+000 -46.965 -47.141 -0.176 + AsO3-3 0.000e+000 0.000e+000 -55.399 -55.796 -0.396 + AsS(OH)(HS)- 0.000e+000 0.000e+000 -310.817 -310.861 -0.044 + As3S4(HS)2- 0.000e+000 0.000e+000 -928.430 -928.475 -0.044 +As(5) 6.090e-011 + HAsO4-2 3.793e-011 2.529e-011 -10.421 -10.597 -0.176 + H2AsO4- 2.297e-011 2.075e-011 -10.639 -10.683 -0.044 + AsO4-3 2.213e-015 8.885e-016 -14.655 -15.051 -0.396 + H3AsO4 3.239e-016 3.246e-016 -15.490 -15.489 0.001 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -143.555 -143.554 0.001 +C(4) 7.117e-003 + HCO3- 5.879e-003 5.330e-003 -2.231 -2.273 -0.043 + CO2 1.076e-003 1.079e-003 -2.968 -2.967 0.001 + CaHCO3+ 8.738e-005 7.896e-005 -4.059 -4.103 -0.044 + MgHCO3+ 6.261e-005 5.658e-005 -4.203 -4.247 -0.044 + CaCO3 5.393e-006 5.404e-006 -5.268 -5.267 0.001 + CO3-2 4.110e-006 2.777e-006 -5.386 -5.556 -0.170 + MgCO3 2.399e-006 2.404e-006 -5.620 -5.619 0.001 + NaHCO3 3.310e-007 3.317e-007 -6.480 -6.479 0.001 + NaCO3- 6.335e-009 5.724e-009 -8.198 -8.242 -0.044 +Ca 1.841e-003 + Ca+2 1.720e-003 1.161e-003 -2.764 -2.935 -0.171 + CaHCO3+ 8.738e-005 7.896e-005 -4.059 -4.103 -0.044 + CaSO4 2.814e-005 2.820e-005 -4.551 -4.550 0.001 + CaCO3 5.393e-006 5.404e-006 -5.268 -5.267 0.001 + CaOH+ 2.370e-009 2.141e-009 -8.625 -8.669 -0.044 + CaHSO4+ 1.645e-011 1.487e-011 -10.784 -10.828 -0.044 +Cl 1.337e-004 + Cl- 1.337e-004 1.206e-004 -3.874 -3.919 -0.045 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.395 -44.394 0.001 +Mg 1.426e-003 + Mg+2 1.335e-003 9.072e-004 -2.874 -3.042 -0.168 + MgHCO3+ 6.261e-005 5.658e-005 -4.203 -4.247 -0.044 + MgSO4 2.582e-005 2.588e-005 -4.588 -4.587 0.001 + MgCO3 2.399e-006 2.404e-006 -5.620 -5.619 0.001 + MgOH+ 4.050e-008 3.659e-008 -7.393 -7.437 -0.044 +Na 1.228e-004 + Na+ 1.223e-004 1.107e-004 -3.912 -3.956 -0.044 + NaHCO3 3.310e-007 3.317e-007 -6.480 -6.479 0.001 + NaSO4- 7.470e-008 6.750e-008 -7.127 -7.171 -0.044 + NaCO3- 6.335e-009 5.724e-009 -8.198 -8.242 -0.044 +O(0) 5.112e-004 + O2 2.556e-004 2.562e-004 -3.592 -3.591 0.001 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -142.191 -142.235 -0.044 + H2S 0.000e+000 0.000e+000 -142.340 -142.339 0.001 + S5-2 0.000e+000 0.000e+000 -144.640 -144.784 -0.144 + S4-2 0.000e+000 0.000e+000 -144.867 -145.018 -0.151 + S6-2 0.000e+000 0.000e+000 -144.933 -145.070 -0.138 + S-2 0.000e+000 0.000e+000 -147.931 -148.107 -0.176 + S3-2 0.000e+000 0.000e+000 -148.313 -148.471 -0.159 + S2-2 0.000e+000 0.000e+000 -149.552 -149.717 -0.165 + AsS(OH)(HS)- 0.000e+000 0.000e+000 -310.817 -310.861 -0.044 + As3S4(HS)2- 0.000e+000 0.000e+000 -928.430 -928.475 -0.044 +S(6) 2.351e-004 + SO4-2 1.810e-004 1.217e-004 -3.742 -3.915 -0.173 + CaSO4 2.814e-005 2.820e-005 -4.551 -4.550 0.001 + MgSO4 2.582e-005 2.588e-005 -4.588 -4.587 0.001 + NaSO4- 7.470e-008 6.750e-008 -7.127 -7.171 -0.044 + HSO4- 1.178e-009 1.065e-009 -8.929 -8.973 -0.044 + CaHSO4+ 1.645e-011 1.487e-011 -10.784 -10.828 -0.044 ------------------------------Saturation indices------------------------------- @@ -2963,16 +1146,16 @@ S(6) 2.351e-04 Anhydrite -2.49 -6.85 -4.36 CaSO4 Aragonite -0.16 -8.49 -8.34 CaCO3 - Arsenolite -72.18 -73.56 -1.38 As2O3 + Arsenolite -73.39 -74.77 -1.38 As2O3 Artinite -7.15 2.45 9.60 MgCO3:Mg(OH)2:3H2O - As2O5(cr) -37.99 -29.77 8.23 As2O5 - As2S3(am) -476.50 -521.40 -44.90 As2S3 - As_native -86.11 -98.64 -12.53 As + As2O5(cr) -39.21 -30.98 8.23 As2O5 + As2S3(am) -477.71 -522.61 -44.90 As2S3 + As_native -86.72 -99.25 -12.53 As Brucite -5.79 11.05 16.84 Mg(OH)2 - Ca3(AsO4)2:4w -19.61 -38.52 -18.91 Ca3(AsO4)2:4H2O + Ca3(AsO4)2:4w -20.00 -38.91 -18.91 Ca3(AsO4)2:4H2O Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -140.69 -143.55 -2.86 CH4 - Claudetite -72.22 -73.56 -1.34 As2O3 + Claudetite -73.43 -74.77 -1.34 As2O3 CO2(g) -1.50 -2.97 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 @@ -2990,12 +1173,12 @@ S(6) 2.351e-04 Natron -12.16 -13.47 -1.31 Na2CO3:10H2O Nesquehonite -2.98 -8.60 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 - Orpiment -475.10 -521.40 -46.30 As2S3 + Orpiment -476.31 -522.61 -46.30 As2S3 Portlandite -11.64 11.16 22.80 Ca(OH)2 - Realgar -186.74 -206.68 -19.94 AsS + Realgar -187.34 -207.29 -19.94 AsS Sulfur -105.93 -120.95 -15.03 S Thenardite -11.65 -11.83 -0.18 Na2SO4 - Thermonatrite -13.59 -13.47 0.12 Na2CO3:H2O + Thermonatrite -13.59 -13.47 0.13 Na2CO3:H2O Trona -18.90 -19.70 -0.80 NaHCO3:Na2CO3:2H2O diff --git a/ex14.sel b/ex14.sel index 2452c453..acdebc2a 100644 --- a/ex14.sel +++ b/ex14.sel @@ -1,202 +1,202 @@ - step m_Ca m_Mg m_Na umol_As pH - 1 4.6428e-01 1.6167e-01 5.4020e+00 5.0000e-02 5.3496e+00 - 1 5.2071e-04 3.6797e-04 1.0345e-01 2.9703e-04 7.0358e+00 - 2 4.3418e-05 3.0073e-05 2.7681e-02 1.4274e-02 8.4251e+00 - 3 1.6723e-05 1.0553e-05 1.5102e-02 1.7369e-01 9.0861e+00 - 4 1.3810e-05 8.4300e-06 1.2580e-02 3.4749e-01 9.2687e+00 - 5 1.3241e-05 8.0170e-06 1.1705e-02 4.2057e-01 9.3189e+00 - 6 1.3253e-05 8.0279e-06 1.1293e-02 4.3148e-01 9.3249e+00 - 7 1.3481e-05 8.1962e-06 1.1055e-02 4.1548e-01 9.3142e+00 - 8 1.3805e-05 8.4346e-06 1.0889e-02 3.9004e-01 9.2967e+00 - 9 1.4178e-05 8.7091e-06 1.0758e-02 3.6247e-01 9.2767e+00 - 10 1.4581e-05 9.0053e-06 1.0645e-02 3.3557e-01 9.2558e+00 - 11 1.5006e-05 9.3176e-06 1.0542e-02 3.1029e-01 9.2348e+00 - 12 1.5449e-05 9.6438e-06 1.0447e-02 2.8686e-01 9.2138e+00 - 13 1.5911e-05 9.9834e-06 1.0358e-02 2.6525e-01 9.1929e+00 - 14 1.6392e-05 1.0337e-05 1.0274e-02 2.4534e-01 9.1722e+00 - 15 1.6892e-05 1.0704e-05 1.0195e-02 2.2698e-01 9.1517e+00 - 16 1.7412e-05 1.1087e-05 1.0119e-02 2.1004e-01 9.1314e+00 - 17 1.7954e-05 1.1485e-05 1.0047e-02 1.9440e-01 9.1111e+00 - 18 1.8519e-05 1.1901e-05 9.9787e-03 1.7994e-01 9.0910e+00 - 19 1.9109e-05 1.2335e-05 9.9131e-03 1.6656e-01 9.0710e+00 - 20 1.9725e-05 1.2787e-05 9.8504e-03 1.5418e-01 9.0510e+00 - 21 2.0368e-05 1.3260e-05 9.7904e-03 1.4270e-01 9.0311e+00 - 22 2.1041e-05 1.3755e-05 9.7328e-03 1.3206e-01 9.0112e+00 - 23 2.1745e-05 1.4273e-05 9.6775e-03 1.2220e-01 8.9913e+00 - 24 2.2482e-05 1.4815e-05 9.6243e-03 1.1304e-01 8.9714e+00 - 25 2.3254e-05 1.5383e-05 9.5731e-03 1.0454e-01 8.9515e+00 - 26 2.4064e-05 1.5978e-05 9.5238e-03 9.6657e-02 8.9316e+00 - 27 2.4914e-05 1.6603e-05 9.4761e-03 8.9334e-02 8.9116e+00 - 28 2.5807e-05 1.7260e-05 9.4301e-03 8.2534e-02 8.8916e+00 - 29 2.6745e-05 1.7950e-05 9.3855e-03 7.6219e-02 8.8715e+00 - 30 2.7732e-05 1.8675e-05 9.3423e-03 7.0356e-02 8.8514e+00 - 31 2.8770e-05 1.9439e-05 9.3004e-03 6.4912e-02 8.8312e+00 - 32 2.9863e-05 2.0243e-05 9.2597e-03 5.9857e-02 8.8109e+00 - 33 3.1015e-05 2.1090e-05 9.2200e-03 5.5166e-02 8.7905e+00 - 34 3.2230e-05 2.1983e-05 9.1814e-03 5.0812e-02 8.7699e+00 - 35 3.3513e-05 2.2926e-05 9.1436e-03 4.6774e-02 8.7493e+00 - 36 3.4867e-05 2.3922e-05 9.1067e-03 4.3028e-02 8.7285e+00 - 37 3.6299e-05 2.4975e-05 9.0705e-03 3.9555e-02 8.7076e+00 - 38 3.7813e-05 2.6089e-05 9.0350e-03 3.6337e-02 8.6865e+00 - 39 3.9415e-05 2.7267e-05 9.0000e-03 3.3356e-02 8.6653e+00 - 40 4.1113e-05 2.8516e-05 8.9656e-03 3.0597e-02 8.6439e+00 - 41 4.2913e-05 2.9840e-05 8.9315e-03 2.8043e-02 8.6224e+00 - 42 4.4823e-05 3.1244e-05 8.8978e-03 2.5682e-02 8.6006e+00 - 43 4.6851e-05 3.2736e-05 8.8643e-03 2.3500e-02 8.5787e+00 - 44 4.9006e-05 3.4321e-05 8.8310e-03 2.1485e-02 8.5565e+00 - 45 5.1298e-05 3.6006e-05 8.7977e-03 1.9626e-02 8.5342e+00 - 46 5.3738e-05 3.7800e-05 8.7644e-03 1.7911e-02 8.5116e+00 - 47 5.6337e-05 3.9712e-05 8.7309e-03 1.6331e-02 8.4889e+00 - 48 5.9107e-05 4.1749e-05 8.6973e-03 1.4877e-02 8.4658e+00 - 49 6.2064e-05 4.3924e-05 8.6633e-03 1.3539e-02 8.4426e+00 - 50 6.5221e-05 4.6246e-05 8.6288e-03 1.2309e-02 8.4191e+00 - 51 6.8596e-05 4.8728e-05 8.5938e-03 1.1181e-02 8.3954e+00 - 52 7.2206e-05 5.1383e-05 8.5581e-03 1.0146e-02 8.3714e+00 - 53 7.6071e-05 5.4225e-05 8.5216e-03 9.1972e-03 8.3471e+00 - 54 8.0212e-05 5.7271e-05 8.4840e-03 8.3294e-03 8.3226e+00 - 55 8.4653e-05 6.0537e-05 8.4454e-03 7.5361e-03 8.2978e+00 - 56 8.9419e-05 6.4042e-05 8.4055e-03 6.8118e-03 8.2727e+00 - 57 9.4538e-05 6.7807e-05 8.3641e-03 6.1514e-03 8.2473e+00 - 58 1.0004e-04 7.1853e-05 8.3211e-03 5.5498e-03 8.2217e+00 - 59 1.0596e-04 7.6206e-05 8.2762e-03 5.0027e-03 8.1958e+00 - 60 1.1233e-04 8.0892e-05 8.2293e-03 4.5057e-03 8.1696e+00 - 61 1.1919e-04 8.5938e-05 8.1800e-03 4.0548e-03 8.1431e+00 - 62 1.2659e-04 9.1378e-05 8.1283e-03 3.6464e-03 8.1164e+00 - 63 1.3456e-04 9.7244e-05 8.0737e-03 3.2769e-03 8.0894e+00 - 64 1.4317e-04 1.0357e-04 8.0161e-03 2.9432e-03 8.0621e+00 - 65 1.5246e-04 1.1040e-04 7.9550e-03 2.6421e-03 8.0345e+00 - 66 1.6249e-04 1.1778e-04 7.8904e-03 2.3710e-03 8.0067e+00 - 67 1.7301e-04 1.2608e-04 7.8205e-03 2.1257e-03 7.9786e+00 - 68 1.8432e-04 1.3516e-04 7.7465e-03 1.9049e-03 7.9501e+00 - 69 1.9654e-04 1.4497e-04 7.6681e-03 1.7071e-03 7.9214e+00 - 70 2.0974e-04 1.5559e-04 7.5847e-03 1.5302e-03 7.8925e+00 - 71 2.2397e-04 1.6707e-04 7.4960e-03 1.3724e-03 7.8636e+00 - 72 2.3933e-04 1.7947e-04 7.4015e-03 1.2317e-03 7.8345e+00 - 73 2.5587e-04 1.9285e-04 7.3009e-03 1.1064e-03 7.8054e+00 - 74 2.7370e-04 2.0729e-04 7.1938e-03 9.9508e-04 7.7763e+00 - 75 2.9288e-04 2.2286e-04 7.0799e-03 8.9618e-04 7.7472e+00 - 76 3.1349e-04 2.3961e-04 6.9590e-03 8.0844e-04 7.7182e+00 - 77 3.3561e-04 2.5763e-04 6.8306e-03 7.3066e-04 7.6893e+00 - 78 3.5932e-04 2.7696e-04 6.6948e-03 6.6179e-04 7.6606e+00 - 79 3.8469e-04 2.9767e-04 6.5512e-03 6.0086e-04 7.6321e+00 - 80 4.1177e-04 3.1980e-04 6.3998e-03 5.4698e-04 7.6039e+00 - 81 4.4060e-04 3.4340e-04 6.2406e-03 4.9938e-04 7.5760e+00 - 82 4.7122e-04 3.6849e-04 6.0737e-03 4.5735e-04 7.5485e+00 - 83 5.0365e-04 3.9509e-04 5.8993e-03 4.2027e-04 7.5215e+00 - 84 5.3788e-04 4.2320e-04 5.7176e-03 3.8756e-04 7.4950e+00 - 85 5.7386e-04 4.5277e-04 5.5290e-03 3.5874e-04 7.4691e+00 - 86 6.1156e-04 4.8377e-04 5.3342e-03 3.3335e-04 7.4438e+00 - 87 6.5087e-04 5.1613e-04 5.1337e-03 3.1101e-04 7.4193e+00 - 88 6.9168e-04 5.4973e-04 4.9284e-03 2.9135e-04 7.3955e+00 - 89 7.3383e-04 5.8446e-04 4.7190e-03 2.7407e-04 7.3726e+00 - 90 7.7716e-04 6.2017e-04 4.5066e-03 2.5890e-04 7.3505e+00 - 91 8.2146e-04 6.5669e-04 4.2923e-03 2.4559e-04 7.3293e+00 - 92 8.6649e-04 6.9381e-04 4.0771e-03 2.3392e-04 7.3090e+00 - 93 9.1201e-04 7.3133e-04 3.8623e-03 2.2372e-04 7.2897e+00 - 94 9.5775e-04 7.6903e-04 3.6490e-03 2.1480e-04 7.2714e+00 - 95 1.0035e-03 8.0669e-04 3.4384e-03 2.0702e-04 7.2541e+00 - 96 1.0489e-03 8.4407e-04 3.2315e-03 2.0024e-04 7.2377e+00 - 97 1.0937e-03 8.8096e-04 3.0295e-03 1.9436e-04 7.2223e+00 - 98 1.1377e-03 9.1715e-04 2.8333e-03 1.8926e-04 7.2079e+00 - 99 1.1807e-03 9.5246e-04 2.6436e-03 1.8485e-04 7.1945e+00 - 100 1.2224e-03 9.8670e-04 2.4613e-03 1.8105e-04 7.1819e+00 - 101 1.2628e-03 1.0197e-03 2.2869e-03 1.7780e-04 7.1703e+00 - 102 1.3015e-03 1.0514e-03 2.1208e-03 1.7501e-04 7.1595e+00 - 103 1.3386e-03 1.0817e-03 1.9634e-03 1.7264e-04 7.1495e+00 - 104 1.3740e-03 1.1105e-03 1.8148e-03 1.7063e-04 7.1403e+00 - 105 1.4074e-03 1.1377e-03 1.6752e-03 1.6893e-04 7.1318e+00 - 106 1.4391e-03 1.1633e-03 1.5445e-03 1.6752e-04 7.1239e+00 - 107 1.4689e-03 1.1874e-03 1.4225e-03 1.6634e-04 7.1168e+00 - 108 1.4968e-03 1.2099e-03 1.3090e-03 1.6537e-04 7.1102e+00 - 109 1.5229e-03 1.2309e-03 1.2038e-03 1.6458e-04 7.1042e+00 - 110 1.5472e-03 1.2503e-03 1.1066e-03 1.6394e-04 7.0987e+00 - 111 1.5699e-03 1.2683e-03 1.0170e-03 1.6344e-04 7.0937e+00 - 112 1.5909e-03 1.2849e-03 9.3458e-04 1.6305e-04 7.0891e+00 - 113 1.6103e-03 1.3002e-03 8.5896e-04 1.6275e-04 7.0850e+00 - 114 1.6282e-03 1.3143e-03 7.8971e-04 1.6254e-04 7.0812e+00 - 115 1.6448e-03 1.3271e-03 7.2642e-04 1.6239e-04 7.0777e+00 - 116 1.6600e-03 1.3389e-03 6.6867e-04 1.6229e-04 7.0746e+00 - 117 1.6740e-03 1.3496e-03 6.1608e-04 1.6225e-04 7.0718e+00 - 118 1.6868e-03 1.3594e-03 5.6824e-04 1.6224e-04 7.0692e+00 - 119 1.6986e-03 1.3682e-03 5.2478e-04 1.6226e-04 7.0669e+00 - 120 1.7093e-03 1.3763e-03 4.8535e-04 1.6230e-04 7.0648e+00 - 121 1.7192e-03 1.3836e-03 4.4962e-04 1.6236e-04 7.0629e+00 - 122 1.7282e-03 1.3901e-03 4.1727e-04 1.6244e-04 7.0612e+00 - 123 1.7365e-03 1.3960e-03 3.8800e-04 1.6252e-04 7.0596e+00 - 124 1.7440e-03 1.4014e-03 3.6155e-04 1.6262e-04 7.0582e+00 - 125 1.7509e-03 1.4062e-03 3.3765e-04 1.6272e-04 7.0569e+00 - 126 1.7572e-03 1.4105e-03 3.1609e-04 1.6282e-04 7.0558e+00 - 127 1.7630e-03 1.4143e-03 2.9664e-04 1.6292e-04 7.0547e+00 - 128 1.7683e-03 1.4178e-03 2.7910e-04 1.6302e-04 7.0538e+00 - 129 1.7731e-03 1.4208e-03 2.6330e-04 1.6312e-04 7.0529e+00 - 130 1.7774e-03 1.4236e-03 2.4907e-04 1.6321e-04 7.0522e+00 - 131 1.7815e-03 1.4260e-03 2.3626e-04 1.6331e-04 7.0515e+00 - 132 1.7851e-03 1.4281e-03 2.2472e-04 1.6339e-04 7.0509e+00 - 133 1.7885e-03 1.4300e-03 2.1435e-04 1.6348e-04 7.0503e+00 - 134 1.7916e-03 1.4317e-03 2.0502e-04 1.6356e-04 7.0498e+00 - 135 1.7944e-03 1.4331e-03 1.9662e-04 1.6364e-04 7.0494e+00 - 136 1.7970e-03 1.4344e-03 1.8908e-04 1.6371e-04 7.0490e+00 - 137 1.7994e-03 1.4355e-03 1.8230e-04 1.6377e-04 7.0486e+00 - 138 1.8016e-03 1.4364e-03 1.7621e-04 1.6384e-04 7.0483e+00 - 139 1.8036e-03 1.4372e-03 1.7073e-04 1.6390e-04 7.0480e+00 - 140 1.8055e-03 1.4379e-03 1.6582e-04 1.6395e-04 7.0477e+00 - 141 1.8072e-03 1.4385e-03 1.6140e-04 1.6400e-04 7.0475e+00 - 142 1.8088e-03 1.4390e-03 1.5743e-04 1.6405e-04 7.0473e+00 - 143 1.8103e-03 1.4394e-03 1.5387e-04 1.6409e-04 7.0471e+00 - 144 1.8117e-03 1.4397e-03 1.5068e-04 1.6413e-04 7.0469e+00 - 145 1.8130e-03 1.4399e-03 1.4780e-04 1.6417e-04 7.0467e+00 - 146 1.8142e-03 1.4401e-03 1.4523e-04 1.6421e-04 7.0466e+00 - 147 1.8153e-03 1.4402e-03 1.4291e-04 1.6424e-04 7.0465e+00 - 148 1.8164e-03 1.4402e-03 1.4084e-04 1.6427e-04 7.0464e+00 - 149 1.8174e-03 1.4402e-03 1.3897e-04 1.6429e-04 7.0463e+00 - 150 1.8183e-03 1.4402e-03 1.3730e-04 1.6432e-04 7.0462e+00 - 151 1.8192e-03 1.4401e-03 1.3580e-04 1.6434e-04 7.0461e+00 - 152 1.8200e-03 1.4400e-03 1.3445e-04 1.6436e-04 7.0461e+00 - 153 1.8208e-03 1.4399e-03 1.3325e-04 1.6438e-04 7.0460e+00 - 154 1.8216e-03 1.4397e-03 1.3216e-04 1.6440e-04 7.0459e+00 - 155 1.8223e-03 1.4396e-03 1.3119e-04 1.6441e-04 7.0459e+00 - 156 1.8230e-03 1.4394e-03 1.3032e-04 1.6443e-04 7.0459e+00 - 157 1.8236e-03 1.4391e-03 1.2953e-04 1.6444e-04 7.0458e+00 - 158 1.8243e-03 1.4389e-03 1.2883e-04 1.6446e-04 7.0458e+00 - 159 1.8249e-03 1.4386e-03 1.2820e-04 1.6447e-04 7.0458e+00 - 160 1.8255e-03 1.4384e-03 1.2763e-04 1.6448e-04 7.0457e+00 - 161 1.8260e-03 1.4381e-03 1.2713e-04 1.6449e-04 7.0457e+00 - 162 1.8266e-03 1.4378e-03 1.2667e-04 1.6450e-04 7.0457e+00 - 163 1.8271e-03 1.4375e-03 1.2626e-04 1.6451e-04 7.0457e+00 - 164 1.8276e-03 1.4372e-03 1.2590e-04 1.6451e-04 7.0457e+00 - 165 1.8281e-03 1.4369e-03 1.2557e-04 1.6452e-04 7.0457e+00 - 166 1.8286e-03 1.4366e-03 1.2527e-04 1.6453e-04 7.0457e+00 - 167 1.8291e-03 1.4363e-03 1.2501e-04 1.6453e-04 7.0456e+00 - 168 1.8296e-03 1.4360e-03 1.2477e-04 1.6454e-04 7.0456e+00 - 169 1.8300e-03 1.4356e-03 1.2456e-04 1.6454e-04 7.0456e+00 - 170 1.8305e-03 1.4353e-03 1.2437e-04 1.6455e-04 7.0456e+00 - 171 1.8309e-03 1.4350e-03 1.2420e-04 1.6455e-04 7.0456e+00 - 172 1.8313e-03 1.4347e-03 1.2404e-04 1.6456e-04 7.0456e+00 - 173 1.8318e-03 1.4343e-03 1.2390e-04 1.6456e-04 7.0456e+00 - 174 1.8322e-03 1.4340e-03 1.2378e-04 1.6456e-04 7.0456e+00 - 175 1.8326e-03 1.4337e-03 1.2367e-04 1.6457e-04 7.0456e+00 - 176 1.8330e-03 1.4333e-03 1.2357e-04 1.6457e-04 7.0456e+00 - 177 1.8334e-03 1.4330e-03 1.2348e-04 1.6457e-04 7.0456e+00 - 178 1.8338e-03 1.4327e-03 1.2340e-04 1.6458e-04 7.0456e+00 - 179 1.8342e-03 1.4323e-03 1.2333e-04 1.6458e-04 7.0457e+00 - 180 1.8346e-03 1.4320e-03 1.2326e-04 1.6458e-04 7.0457e+00 - 181 1.8349e-03 1.4317e-03 1.2321e-04 1.6458e-04 7.0457e+00 - 182 1.8353e-03 1.4313e-03 1.2315e-04 1.6459e-04 7.0457e+00 - 183 1.8357e-03 1.4310e-03 1.2311e-04 1.6459e-04 7.0457e+00 - 184 1.8360e-03 1.4307e-03 1.2306e-04 1.6459e-04 7.0457e+00 - 185 1.8364e-03 1.4304e-03 1.2303e-04 1.6459e-04 7.0457e+00 - 186 1.8368e-03 1.4300e-03 1.2299e-04 1.6460e-04 7.0457e+00 - 187 1.8371e-03 1.4297e-03 1.2296e-04 1.6460e-04 7.0457e+00 - 188 1.8375e-03 1.4294e-03 1.2294e-04 1.6460e-04 7.0457e+00 - 189 1.8378e-03 1.4291e-03 1.2291e-04 1.6460e-04 7.0457e+00 - 190 1.8382e-03 1.4287e-03 1.2289e-04 1.6460e-04 7.0457e+00 - 191 1.8385e-03 1.4284e-03 1.2287e-04 1.6460e-04 7.0457e+00 - 192 1.8388e-03 1.4281e-03 1.2285e-04 1.6461e-04 7.0457e+00 - 193 1.8392e-03 1.4278e-03 1.2284e-04 1.6461e-04 7.0457e+00 - 194 1.8395e-03 1.4275e-03 1.2282e-04 1.6461e-04 7.0457e+00 - 195 1.8398e-03 1.4272e-03 1.2281e-04 1.6461e-04 7.0457e+00 - 196 1.8402e-03 1.4269e-03 1.2280e-04 1.6461e-04 7.0458e+00 - 197 1.8405e-03 1.4266e-03 1.2279e-04 1.6461e-04 7.0458e+00 - 198 1.8408e-03 1.4263e-03 1.2278e-04 1.6462e-04 7.0458e+00 - 199 1.8411e-03 1.4260e-03 1.2277e-04 1.6462e-04 7.0458e+00 - 200 1.8415e-03 1.4257e-03 1.2276e-04 1.6462e-04 7.0458e+00 + step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs + 1 4.6428e-001 1.6167e-001 5.4020e+000 2.5000e-002 5.3496e+000 0.0000e+000 + 1 5.3624e-004 3.7904e-004 1.0442e-001 1.7500e-004 7.0231e+000 9.7684e-001 + 2 3.7590e-005 2.5680e-005 2.6099e-002 1.5914e-002 8.4899e+000 9.7682e-001 + 3 1.6262e-005 1.0214e-005 1.4868e-002 1.6914e-001 9.1080e+000 9.7665e-001 + 4 1.3697e-005 8.3470e-006 1.2537e-002 3.2054e-001 9.2763e+000 9.7633e-001 + 5 1.3183e-005 7.9742e-006 1.1698e-002 3.8283e-001 9.3229e+000 9.7595e-001 + 6 1.3211e-005 7.9967e-006 1.1297e-002 3.9106e-001 9.3277e+000 9.7556e-001 + 7 1.3443e-005 8.1685e-006 1.1061e-002 3.7601e-001 9.3165e+000 9.7518e-001 + 8 1.3768e-005 8.4077e-006 1.0896e-002 3.5282e-001 9.2988e+000 9.7483e-001 + 9 1.4141e-005 8.6818e-006 1.0765e-002 3.2785e-001 9.2788e+000 9.7450e-001 + 10 1.4543e-005 8.9774e-006 1.0651e-002 3.0353e-001 9.2578e+000 9.7420e-001 + 11 1.4966e-005 9.2887e-006 1.0549e-002 2.8068e-001 9.2367e+000 9.7392e-001 + 12 1.5409e-005 9.6139e-006 1.0453e-002 2.5951e-001 9.2157e+000 9.7366e-001 + 13 1.5869e-005 9.9523e-006 1.0364e-002 2.3997e-001 9.1948e+000 9.7342e-001 + 14 1.6348e-005 1.0304e-005 1.0280e-002 2.2197e-001 9.1741e+000 9.7319e-001 + 15 1.6846e-005 1.0671e-005 1.0200e-002 2.0537e-001 9.1536e+000 9.7299e-001 + 16 1.7365e-005 1.1052e-005 1.0124e-002 1.9005e-001 9.1332e+000 9.7280e-001 + 17 1.7905e-005 1.1449e-005 1.0052e-002 1.7590e-001 9.1130e+000 9.7262e-001 + 18 1.8468e-005 1.1863e-005 9.9830e-003 1.6282e-001 9.0929e+000 9.7246e-001 + 19 1.9055e-005 1.2295e-005 9.9173e-003 1.5072e-001 9.0728e+000 9.7231e-001 + 20 1.9668e-005 1.2746e-005 9.8544e-003 1.3951e-001 9.0528e+000 9.7217e-001 + 21 2.0309e-005 1.3217e-005 9.7942e-003 1.2913e-001 9.0329e+000 9.7204e-001 + 22 2.0979e-005 1.3710e-005 9.7365e-003 1.1950e-001 9.0130e+000 9.7192e-001 + 23 2.1681e-005 1.4225e-005 9.6810e-003 1.1057e-001 8.9931e+000 9.7181e-001 + 24 2.2415e-005 1.4765e-005 9.6277e-003 1.0228e-001 8.9732e+000 9.7171e-001 + 25 2.3184e-005 1.5331e-005 9.5764e-003 9.4585e-002 8.9533e+000 9.7161e-001 + 26 2.3991e-005 1.5924e-005 9.5270e-003 8.7442e-002 8.9334e+000 9.7153e-001 + 27 2.4837e-005 1.6547e-005 9.4793e-003 8.0810e-002 8.9134e+000 9.7145e-001 + 28 2.5726e-005 1.7201e-005 9.4332e-003 7.4651e-002 8.8934e+000 9.7137e-001 + 29 2.6661e-005 1.7888e-005 9.3885e-003 6.8931e-002 8.8733e+000 9.7130e-001 + 30 2.7643e-005 1.8610e-005 9.3453e-003 6.3619e-002 8.8532e+000 9.7124e-001 + 31 2.8677e-005 1.9370e-005 9.3033e-003 5.8687e-002 8.8330e+000 9.7118e-001 + 32 2.9765e-005 2.0171e-005 9.2626e-003 5.4108e-002 8.8127e+000 9.7113e-001 + 33 3.0913e-005 2.1014e-005 9.2229e-003 4.9856e-002 8.7923e+000 9.7108e-001 + 34 3.2123e-005 2.1904e-005 9.1843e-003 4.5911e-002 8.7717e+000 9.7103e-001 + 35 3.3399e-005 2.2843e-005 9.1465e-003 4.2251e-002 8.7511e+000 9.7099e-001 + 36 3.4748e-005 2.3835e-005 9.1096e-003 3.8856e-002 8.7303e+000 9.7095e-001 + 37 3.6174e-005 2.4883e-005 9.0735e-003 3.5709e-002 8.7094e+000 9.7091e-001 + 38 3.7681e-005 2.5992e-005 9.0380e-003 3.2792e-002 8.6883e+000 9.7088e-001 + 39 3.9277e-005 2.7166e-005 9.0031e-003 3.0090e-002 8.6671e+000 9.7085e-001 + 40 4.0968e-005 2.8409e-005 8.9688e-003 2.7589e-002 8.6457e+000 9.7082e-001 + 41 4.2761e-005 2.9728e-005 8.9348e-003 2.5274e-002 8.6241e+000 9.7080e-001 + 42 4.4663e-005 3.1127e-005 8.9012e-003 2.3134e-002 8.6024e+000 9.7077e-001 + 43 4.6683e-005 3.2612e-005 8.8679e-003 2.1156e-002 8.5805e+000 9.7075e-001 + 44 4.8830e-005 3.4191e-005 8.8347e-003 1.9330e-002 8.5583e+000 9.7073e-001 + 45 5.1113e-005 3.5870e-005 8.8016e-003 1.7644e-002 8.5360e+000 9.7072e-001 + 46 5.3544e-005 3.7658e-005 8.7686e-003 1.6090e-002 8.5134e+000 9.7070e-001 + 47 5.6134e-005 3.9563e-005 8.7354e-003 1.4658e-002 8.4906e+000 9.7069e-001 + 48 5.8895e-005 4.1594e-005 8.7020e-003 1.3340e-002 8.4676e+000 9.7067e-001 + 49 6.1843e-005 4.3761e-005 8.6684e-003 1.2128e-002 8.4443e+000 9.7066e-001 + 50 6.4991e-005 4.6077e-005 8.6343e-003 1.1014e-002 8.4208e+000 9.7065e-001 + 51 6.8357e-005 4.8553e-005 8.5997e-003 9.9912e-003 8.3970e+000 9.7064e-001 + 52 7.1959e-005 5.1202e-005 8.5645e-003 9.0536e-003 8.3730e+000 9.7063e-001 + 53 7.5817e-005 5.4039e-005 8.5285e-003 8.1948e-003 8.3487e+000 9.7062e-001 + 54 7.9952e-005 5.7081e-005 8.4916e-003 7.4090e-003 8.3241e+000 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9.7054e-001 + 196 1.8397e-003 1.4273e-003 1.2279e-004 6.0897e-005 7.0457e+000 9.7054e-001 + 197 1.8401e-003 1.4270e-003 1.2278e-004 6.0898e-005 7.0458e+000 9.7054e-001 + 198 1.8404e-003 1.4266e-003 1.2278e-004 6.0899e-005 7.0458e+000 9.7054e-001 + 199 1.8407e-003 1.4263e-003 1.2277e-004 6.0901e-005 7.0458e+000 9.7054e-001 + 200 1.8410e-003 1.4260e-003 1.2276e-004 6.0902e-005 7.0458e+000 9.7054e-001 diff --git a/ex15 b/ex15 index 377b8568..ec9245e9 100644 --- a/ex15 +++ b/ex15 @@ -1,7 +1,11 @@ +DATABASE ex15.dat TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption *********** PLEASE NOTE: This problem requires database file ex15.dat!! *********** +PRINT + -reset false + -echo_input true SOLUTION 0 Pulse solution with NTA and cobalt units umol/L pH 6 @@ -11,14 +15,15 @@ SOLUTION 0 Pulse solution with NTA and cobalt Co 5.23 Na 1000 Cl 1000 -END -SOLUTION 1-10 Background solution initially filling column # 1-20 +SOLUTION 1-10 Background solution initially filling column units umol/L pH 6 C .49 O(0) 62.5 Na 1000 Cl 1000 +COPY solution 0 100 # for use later on, and in +COPY solution 1 101 # 20 cells model END RATES Rate expressions for the four kinetic reactions # @@ -67,7 +72,7 @@ RATES Rate expressions for the four kinetic reactions 60 if (M - moles) < 0 then moles = M 70 SAVE moles -end -KINETICS 1-10 Four kinetic reactions for all cells # 1-20 +KINETICS 1-10 Four kinetic reactions for all cells HNTA-2 -formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. Biomass @@ -81,44 +86,114 @@ KINETICS 1-10 Four kinetic reactions for all cells # 1-20 -formula NaCoNta -m 0.0 -tol 1e-11 +COPY kinetics 1 101 # to use with 20 cells +END SELECTED_OUTPUT -file ex15.sel -mol Nta-3 CoNta- HNta-2 Co+2 USER_PUNCH - -heading hours Co_sorb CoNta_sorb Biomass + -headings hours Co_sorb CoNta_sorb Biomass -start -10 punch TOTAL_TIME/3600 + 1800/3600 # TOTAL_TIME/3600 + 900/3600 -20 punch KIN("Co_sorption")/3.75e3 -30 punch KIN("CoNta_sorption")/3.75e3 -40 punch KIN("Biomass") + 10 punch TOTAL_TIME/3600 + 3600/2/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") +USER_GRAPH 1 Example 15 + -headings 10_cells: Co+2 CoNTA- HNTA-2 pH + -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Dissolved Species" + -axis_titles "TIME, IN HOURS" "MICROMOLES PER KILOGRAM WATER" "pH" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 4 + -axis_scale secondary_y_axis 5.799 6.8 0.2 0.1 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 -end +USER_GRAPH 2 Example 15 + -headings 10_cells: Co+2 CoNTA- Biomass + -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Sorbed Species" + -axis_titles "TIME, IN HOURS" "NANOMOLES PER KILOGRAM WATER" "BIOMASS, IN MILLIGRAMS PER LITER" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 2 + -axis_scale secondary_y_axis 0 0.4 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 + -end -end TRANSPORT First 20 hours have NTA and cobalt in infilling solution - -cells 10 # 20 - -length 1 # 0.5 - -shifts 20 # 40 - -time_step 3600 # 1800 + -cells 10 + -lengths 1 + -shifts 20 + -time_step 3600 -flow_direction forward - -boundary_condition flux flux - -dispersivity .05 + -boundary_conditions flux flux + -dispersivities .05 -correct_disp true - -diffusion_coef 0.0e-9 - -punch_cells 10 # 20 - -punch_frequency 1 # 2 - -print_cells 10 # 20 - -print_frequency 5 # 10 + -diffusion_coefficient 0.0e-9 + -punch_cells 10 + -punch_frequency 1 + -print_cells 10 + -print_frequency 5 + +COPY solution 101 0 # initial column solution becomes influent END -PRINT - -selected_out false -SOLUTION 0 New infilling solution, same as background solution - units umol/L - pH 6 - C .49 - O(0) 62.5 - Na 1000 - Cl 1000 -END -PRINT - -selected_out true TRANSPORT Last 55 hours with background infilling solution - -shifts 55 # 110 + -shifts 55 +COPY cell 100 0 # for the 20 cell model... +COPY cell 101 1-20 +END +USER_PUNCH + -start + 10 punch TOTAL_TIME/3600 + 3600/4/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + -end +USER_GRAPH 1 + -headings 20_cells: Co+2 CoNTA- HNTA-2 pH + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0 + -end +USER_GRAPH 2 + -headings 20_cells: Co+2 CoNTA- Biomass + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0 + 60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0 + -end +TRANSPORT First 20 hours have NTA and cobalt in infilling solution + -cells 20 + -lengths 0.5 + -shifts 40 + -initial_time 0 + -time_step 1800 + -flow_direction forward + -boundary_conditions flux flux + -dispersivities .05 + -correct_disp true + -diffusion_coefficient 0.0e-9 + -punch_cells 20 + -punch_frequency 2 + -print_cells 20 + -print_frequency 10 +COPY cell 101 0 +END +TRANSPORT Last 55 hours with background infilling solution + -shifts 110 END diff --git a/ex15.out b/ex15.out index 605f5788..a30792ed 100644 --- a/ex15.out +++ b/ex15.out @@ -1,6 +1,7 @@ +WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: ../examples/ex15 Output file: ex15.out -Database file: ../examples/ex15.dat +Database file: ex15.dat ------------------ Reading data base. @@ -13,10 +14,13 @@ Reading data base. Reading input data for simulation 1. ------------------------------------ + DATABASE ex15.dat TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption *********** PLEASE NOTE: This problem requires database file ex15.dat!! *********** + PRINT + reset false SOLUTION 0 Pulse solution with NTA and cobalt units umol/L pH 6 @@ -26,186 +30,16 @@ Reading input data for simulation 1. Co 5.23 Na 1000 Cl 1000 - END ------ -TITLE ------ - - Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption -*********** -PLEASE NOTE: This problem requires database file ex15.dat!! -*********** - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. Pulse solution with NTA and cobalt - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.900e-07 4.900e-07 - Cl 1.000e-03 1.000e-03 - Co 5.230e-06 5.230e-06 - Na 1.000e-03 1.000e-03 - Nta 5.230e-06 5.230e-06 - O(0) 6.250e-05 6.250e-05 - -----------------------------Description of solution---------------------------- - - pH = 6.000 - pe = 4.000 - Activity of water = 1.000 - Ionic strength = 1.005e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.539e-05 - Total CO2 (mol/kg) = 4.900e-07 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.954e-06 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.20 - Iterations = 6 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - ----------------------------------Redox couples--------------------------------- - - Redox couple pe Eh (volts) - - O(-2)/O(0) 14.3937 0.8515 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.000e-06 1.000e-06 -6.000 -6.000 -0.000 - OH- 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 4.900e-07 - CO2 3.387e-07 3.387e-07 -6.470 -6.470 0.000 - HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 -0.000 - CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 -0.000 -Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -Co 5.230e-06 - CoNta- 4.793e-06 4.793e-06 -5.319 -5.319 -0.000 - Co+2 4.370e-07 4.370e-07 -6.360 -6.360 -0.000 - CoOH+ 8.719e-11 8.719e-11 -10.060 -10.060 -0.000 - CoOHNta-2 3.024e-11 3.024e-11 -10.519 -10.519 -0.000 - CoNta2-4 6.618e-14 6.618e-14 -13.179 -13.179 -0.000 - Co(OH)2 5.501e-18 5.501e-18 -17.260 -17.260 0.000 - Co(OH)3- 1.382e-20 1.382e-20 -19.860 -19.860 -0.000 -H(0) 1.416e-23 - H2 7.079e-24 7.079e-24 -23.150 -23.150 0.000 -Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -Nta 5.230e-06 - CoNta- 4.793e-06 4.793e-06 -5.319 -5.319 -0.000 - HNta-2 4.366e-07 4.366e-07 -6.360 -6.360 -0.000 - H2Nta- 4.366e-10 4.366e-10 -9.360 -9.360 -0.000 - CoOHNta-2 3.024e-11 3.024e-11 -10.519 -10.519 -0.000 - Nta-3 2.188e-11 2.188e-11 -10.660 -10.660 -0.000 - CoNta2-4 6.618e-14 6.618e-14 -13.179 -13.179 -0.000 - H3Nta 1.738e-14 1.738e-14 -13.760 -13.760 0.000 -O(0) 6.250e-05 - O2 3.125e-05 3.125e-05 -4.505 -4.505 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLUTION 1-10 Background solution initially filling column # 1-20 + SOLUTION 1-10 Background solution initially filling column units umol/L pH 6 C .49 O(0) 62.5 Na 1000 Cl 1000 + COPY solution 0 100 # for use later on, and in + COPY solution 1 101 # 20 cells model END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Background solution initially filling column - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.900e-07 4.900e-07 - Cl 1.000e-03 1.000e-03 - Na 1.000e-03 1.000e-03 - O(0) 6.250e-05 6.250e-05 - -----------------------------Description of solution---------------------------- - - pH = 6.000 - pe = 4.000 - Activity of water = 1.000 - Ionic strength = 1.001e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.414e-07 - Total CO2 (mol/kg) = 4.900e-07 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.387e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 4 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - ----------------------------------Redox couples--------------------------------- - - Redox couple pe Eh (volts) - - O(-2)/O(0) 14.3937 0.8515 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.000e-06 1.000e-06 -6.000 -6.000 -0.000 - OH- 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 4.900e-07 - CO2 3.387e-07 3.387e-07 -6.470 -6.470 0.000 - HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 -0.000 - CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 -0.000 -Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -H(0) 1.416e-23 - H2 7.079e-24 7.079e-24 -23.150 -23.150 0.000 -Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -O(0) 6.250e-05 - O2 3.125e-05 3.125e-05 -4.505 -4.505 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - RATES Rate expressions for the four kinetic reactions HNTA-2 start @@ -249,7 +83,7 @@ Reading input data for simulation 3. 60 if (M - moles) < 0 then moles = M 70 SAVE moles end - KINETICS 1-10 Four kinetic reactions for all cells # 1-20 + KINETICS 1-10 Four kinetic reactions for all cells HNTA-2 formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. Biomass @@ -263,2056 +97,119 @@ Reading input data for simulation 3. formula NaCoNta m 0.0 tol 1e-11 + COPY kinetics 1 101 # to use with 20 cells + END SELECTED_OUTPUT file ex15.sel molalities Nta-3 CoNta- HNta-2 Co+2 USER_PUNCH - heading hours Co_sorb CoNta_sorb Biomass + headings hours Co_sorb CoNta_sorb Biomass start - 10 punch TOTAL_TIME/3600 + 1800/3600 # TOTAL_TIME/3600 + 900/3600 - 20 punch KIN("Co_sorption")/3.75e3 - 30 punch KIN("CoNta_sorption")/3.75e3 - 40 punch KIN("Biomass") - end + 10 punch TOTAL_TIME/3600 + 3600/2/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + USER_GRAPH 1 Example 15 + -headings 10_cells: Co+2 CoNTA- HNTA-2 pH + -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Dissolved Species" + -axis_titles "TIME, IN HOURS" "MICROMOLES PER KILOGRAM WATER" "pH" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 4 + -axis_scale secondary_y_axis 5.799 6.8 0.2 0.1 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 + -end + USER_GRAPH 2 Example 15 + -headings 10_cells: Co+2 CoNTA- Biomass + -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Sorbed Species" + -axis_titles "TIME, IN HOURS" "NANOMOLES PER KILOGRAM WATER" "BIOMASS, IN MILLIGRAMS PER LITER" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 2 + -axis_scale secondary_y_axis 0 0.4 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 + -end -end TRANSPORT First 20 hours have NTA and cobalt in infilling solution - cells 10 # 20 - length 1 # 0.5 - shifts 20 # 40 - time_step 3600 # 1800 + cells 10 + lengths 1 + shifts 20 + time_step 3600 flow_direction forward - boundary_conditions flux flux - dispersivity .05 + boundary_conditions flux flux + dispersivities .05 correct_disp true - diffusion_coefficient 0.0e-9 - punch_cells 10 # 20 - punch_frequency 1 # 2 - print_cells 10 # 20 - print_frequency 5 # 10 - END + diffusion_coefficient 0.0e-9 + punch_cells 10 + punch_frequency 1 + print_cells 10 + print_frequency 5 + COPY solution 101 0 # initial column solution becomes influent WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. ------------------------------------- -Beginning of transport calculations. ------------------------------------- - -------------------------------- -Equilibrating initial solutions -------------------------------- - -Using solution 10. Background solution initially filling column - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.900e-07 4.900e-07 - Cl 1.000e-03 1.000e-03 - Na 1.000e-03 1.000e-03 - -----------------------------Description of solution---------------------------- - - pH = 6.000 Charge balance - pe = 14.394 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 1.001e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.414e-07 - Total CO2 (mol/kg) = 4.900e-07 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.387e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 10 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.000e-06 1.000e-06 -6.000 -6.000 -0.000 - OH- 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 4.900e-07 - CO2 3.387e-07 3.387e-07 -6.470 -6.470 0.000 - HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 -0.000 - CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 -0.000 -Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.937 -43.937 0.000 -Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -O(0) 6.250e-05 - O2 3.125e-05 3.125e-05 -4.505 -4.505 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 1. - -Transport step 1. Mixrun 1. - -Transport step 2. - -Transport step 2. Mixrun 1. - -Transport step 3. - -Transport step 3. Mixrun 1. - -Transport step 4. - -Transport step 4. Mixrun 1. - -Transport step 5. - -Transport step 5. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 3. - 0.000e+00 Solution 11 Solution after simulation 3. - 9.400e-01 Solution 10 Solution after simulation 3. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 18000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 9.570e-14 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass -2.804e-07 1.346e-04 H 0 - Co_sorption 2.317e-14 2.317e-14 CoCl2 1 - CoNta_sorption 5.391e-19 5.391e-19 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.900e-07 4.900e-07 - Cl 1.000e-03 1.000e-03 - Co 2.318e-14 2.318e-14 - N 4.652e-13 4.652e-13 - Na 1.000e-03 1.000e-03 - Nta 8.316e-13 8.316e-13 - -----------------------------Description of solution---------------------------- - - pH = 6.000 Charge balance - pe = 14.394 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 1.001e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.414e-07 - Total CO2 (mol/kg) = 4.900e-07 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.387e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 10 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.000e-06 1.000e-06 -6.000 -6.000 -0.000 - OH- 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 4.900e-07 - CO2 3.387e-07 3.387e-07 -6.470 -6.470 0.000 - HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 -0.000 - CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 -0.000 -Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -Co 2.318e-14 - Co+2 2.317e-14 2.317e-14 -13.635 -13.635 -0.000 - CoOH+ 4.623e-18 4.623e-18 -17.335 -17.335 -0.000 - CoNta- 4.836e-19 4.836e-19 -18.316 -18.316 -0.000 - CoOHNta-2 3.051e-24 3.051e-24 -23.516 -23.516 -0.000 - Co(OH)2 2.917e-25 2.917e-25 -24.535 -24.535 0.000 - Co(OH)3- 7.327e-28 7.327e-28 -27.135 -27.135 -0.000 - CoNta2-4 1.270e-32 1.270e-32 -31.896 -31.896 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.937 -43.937 0.000 -N 4.652e-13 - NH4+ 4.649e-13 4.649e-13 -12.333 -12.333 -0.000 - NH3 2.330e-16 2.330e-16 -15.633 -15.633 0.000 -Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -Nta 8.316e-13 - HNta-2 8.308e-13 8.308e-13 -12.081 -12.081 -0.000 - H2Nta- 8.308e-16 8.308e-16 -15.081 -15.081 -0.000 - Nta-3 4.164e-17 4.164e-17 -16.381 -16.381 -0.000 - CoNta- 4.836e-19 4.836e-19 -18.316 -18.316 -0.000 - H3Nta 3.307e-20 3.307e-20 -19.481 -19.481 0.000 - CoOHNta-2 3.051e-24 3.051e-24 -23.516 -23.516 -0.000 - CoNta2-4 1.270e-32 1.270e-32 -31.896 -31.896 -0.000 -O(0) 6.250e-05 - O2 3.125e-05 3.125e-05 -4.505 -4.505 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 6. - -Transport step 6. Mixrun 1. - -Transport step 7. - -Transport step 7. Mixrun 1. - -Transport step 8. - -Transport step 8. Mixrun 1. - -Transport step 9. - -Transport step 9. Mixrun 1. - -Transport step 10. - -Transport step 10. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 3. - 0.000e+00 Solution 11 Solution after simulation 3. - 9.400e-01 Solution 10 Solution after simulation 3. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 36000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 2.135e-08 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass 1.110e-06 1.356e-04 H 0 - Co_sorption 1.871e-09 3.691e-09 CoCl2 1 - CoNta_sorption 7.149e-09 9.228e-09 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.541e-06 1.541e-06 - Cl 9.992e-04 9.992e-04 - Co 9.656e-09 9.656e-09 - N 1.429e-07 1.429e-07 - Na 9.967e-04 9.967e-04 - Nta 1.196e-07 1.196e-07 - -----------------------------Description of solution---------------------------- - - pH = 6.237 Charge balance - pe = 14.155 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 9.989e-04 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.439e-06 - Total CO2 (mol/kg) = 1.541e-06 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.646e-06 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13 - Iterations = 25 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 5.796e-07 5.796e-07 -6.237 -6.237 -0.000 - OH- 1.725e-08 1.725e-08 -7.763 -7.763 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 1.541e-06 - CO2 8.705e-07 8.705e-07 -6.060 -6.060 0.000 - HCO3- 6.709e-07 6.709e-07 -6.173 -6.173 -0.000 - CO3-2 5.414e-11 5.414e-11 -10.266 -10.266 -0.000 -Cl 9.992e-04 - Cl- 9.992e-04 9.992e-04 -3.000 -3.000 -0.000 -Co 9.656e-09 - CoNta- 8.000e-09 8.000e-09 -8.097 -8.097 -0.000 - Co+2 1.655e-09 1.655e-09 -8.781 -8.781 -0.000 - CoOH+ 5.698e-13 5.698e-13 -12.244 -12.244 -0.000 - CoOHNta-2 8.710e-14 8.710e-14 -13.060 -13.060 -0.000 - CoNta2-4 4.869e-17 4.869e-17 -16.313 -16.313 -0.000 - Co(OH)2 6.203e-20 6.203e-20 -19.207 -19.207 0.000 - Co(OH)3- 2.688e-22 2.688e-22 -21.571 -21.571 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.934 -43.934 0.000 -N 1.429e-07 - NH4+ 1.428e-07 1.428e-07 -6.845 -6.845 -0.000 - NH3 1.235e-10 1.235e-10 -9.908 -9.908 0.000 -Na 9.967e-04 - Na+ 9.967e-04 9.967e-04 -3.001 -3.001 -0.000 -Nta 1.196e-07 - HNta-2 1.115e-07 1.115e-07 -6.953 -6.953 -0.000 - CoNta- 8.000e-09 8.000e-09 -8.097 -8.097 -0.000 - H2Nta- 6.464e-11 6.464e-11 -10.190 -10.190 -0.000 - Nta-3 9.645e-12 9.645e-12 -11.016 -11.016 -0.000 - CoOHNta-2 8.710e-14 8.710e-14 -13.060 -13.060 -0.000 - H3Nta 1.491e-15 1.491e-15 -14.826 -14.826 0.000 - CoNta2-4 4.869e-17 4.869e-17 -16.313 -16.313 -0.000 -O(0) 6.141e-05 - O2 3.071e-05 3.071e-05 -4.513 -4.513 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 11. - -Transport step 11. Mixrun 1. - -Transport step 12. - -Transport step 12. Mixrun 1. - -Transport step 13. - -Transport step 13. Mixrun 1. - -Transport step 14. - -Transport step 14. Mixrun 1. - -Transport step 15. - -Transport step 15. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 3. - 0.000e+00 Solution 11 Solution after simulation 3. - 9.400e-01 Solution 10 Solution after simulation 3. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 54000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 4.019e-08 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass 2.318e-06 1.453e-04 H 0 - Co_sorption 1.090e-08 3.661e-08 CoCl2 1 - CoNta_sorption 9.432e-08 2.656e-07 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.330e-06 2.330e-06 - Cl 9.985e-04 9.985e-04 - Co 1.862e-07 1.862e-07 - N 2.500e-07 2.500e-07 - Na 9.958e-04 9.958e-04 - Nta 4.001e-07 4.001e-07 - -----------------------------Description of solution---------------------------- - - pH = 6.448 Charge balance - pe = 13.942 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 9.987e-04 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.603e-06 - Total CO2 (mol/kg) = 2.330e-06 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.954e-06 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.20 - Iterations = 21 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 3.564e-07 3.564e-07 -6.448 -6.448 -0.000 - OH- 2.806e-08 2.806e-08 -7.552 -7.552 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 2.330e-06 - HCO3- 1.296e-06 1.296e-06 -5.887 -5.887 -0.000 - CO2 1.034e-06 1.034e-06 -5.985 -5.985 0.000 - CO3-2 1.700e-10 1.700e-10 -9.769 -9.769 -0.000 -Cl 9.985e-04 - Cl- 9.985e-04 9.985e-04 -3.001 -3.001 -0.000 -Co 1.862e-07 - CoNta- 1.751e-07 1.751e-07 -6.757 -6.757 -0.000 - Co+2 1.105e-08 1.105e-08 -7.957 -7.957 -0.000 - CoOH+ 6.187e-12 6.187e-12 -11.209 -11.209 -0.000 - CoOHNta-2 3.100e-12 3.100e-12 -11.509 -11.509 -0.000 - CoNta2-4 3.494e-15 3.494e-15 -14.457 -14.457 -0.000 - Co(OH)2 1.095e-18 1.095e-18 -17.960 -17.960 0.000 - Co(OH)3- 7.718e-21 7.718e-21 -20.112 -20.112 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.931 -43.931 0.000 -N 2.500e-07 - NH4+ 2.497e-07 2.497e-07 -6.603 -6.603 -0.000 - NH3 3.511e-10 3.511e-10 -9.455 -9.455 0.000 -Na 9.958e-04 - Na+ 9.958e-04 9.958e-04 -3.002 -3.002 -0.000 -Nta 4.001e-07 - HNta-2 2.249e-07 2.249e-07 -6.648 -6.648 -0.000 - CoNta- 1.751e-07 1.751e-07 -6.757 -6.757 -0.000 - H2Nta- 8.014e-11 8.014e-11 -10.096 -10.096 -0.000 - Nta-3 3.162e-11 3.162e-11 -10.500 -10.500 -0.000 - CoOHNta-2 3.100e-12 3.100e-12 -11.509 -11.509 -0.000 - CoNta2-4 3.494e-15 3.494e-15 -14.457 -14.457 -0.000 - H3Nta 1.137e-15 1.137e-15 -14.944 -14.944 0.000 -O(0) 6.059e-05 - O2 3.030e-05 3.030e-05 -4.519 -4.519 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 16. - -Transport step 16. Mixrun 1. - -Transport step 17. - -Transport step 17. Mixrun 1. - -Transport step 18. - -Transport step 18. Mixrun 1. - -Transport step 19. - -Transport step 19. Mixrun 1. - -Transport step 20. - -Transport step 20. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 3. - 0.000e+00 Solution 11 Solution after simulation 3. - 9.400e-01 Solution 10 Solution after simulation 3. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 72000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 4.950e-08 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass 2.897e-06 1.588e-04 H 0 - Co_sorption 2.585e-08 1.347e-07 CoCl2 1 - CoNta_sorption 2.379e-07 1.169e-06 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.638e-06 2.638e-06 - Cl 9.982e-04 9.982e-04 - Co 7.184e-07 7.184e-07 - N 2.918e-07 2.918e-07 - Na 9.965e-04 9.965e-04 - Nta 9.571e-07 9.571e-07 - -----------------------------Description of solution---------------------------- - - pH = 6.540 Charge balance - pe = 13.850 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 9.994e-04 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.227e-06 - Total CO2 (mol/kg) = 2.638e-06 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.954e-06 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.20 - Iterations = 51 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 2.887e-07 2.887e-07 -6.540 -6.540 -0.000 - OH- 3.464e-08 3.464e-08 -7.460 -7.460 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 2.638e-06 - HCO3- 1.602e-06 1.602e-06 -5.795 -5.795 -0.000 - CO2 1.035e-06 1.035e-06 -5.985 -5.985 0.000 - CO3-2 2.596e-10 2.596e-10 -9.586 -9.586 -0.000 -Cl 9.982e-04 - Cl- 9.982e-04 9.982e-04 -3.001 -3.001 -0.000 -Co 7.184e-07 - CoNta- 6.888e-07 6.888e-07 -6.162 -6.162 -0.000 - Co+2 2.952e-08 2.952e-08 -7.530 -7.530 -0.000 - CoOH+ 2.040e-11 2.040e-11 -10.690 -10.690 -0.000 - CoOHNta-2 1.505e-11 1.505e-11 -10.822 -10.822 -0.000 - CoNta2-4 2.024e-14 2.024e-14 -13.694 -13.694 -0.000 - Co(OH)2 4.459e-18 4.459e-18 -17.351 -17.351 0.000 - Co(OH)3- 3.880e-20 3.880e-20 -19.411 -19.411 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.930 -43.930 0.000 -N 2.918e-07 - NH4+ 2.913e-07 2.913e-07 -6.536 -6.536 -0.000 - NH3 5.058e-10 5.058e-10 -9.296 -9.296 0.000 -Na 9.965e-04 - Na+ 9.965e-04 9.965e-04 -3.002 -3.002 -0.000 -Nta 9.571e-07 - CoNta- 6.888e-07 6.888e-07 -6.162 -6.162 -0.000 - HNta-2 2.682e-07 2.682e-07 -6.572 -6.572 -0.000 - H2Nta- 7.742e-11 7.742e-11 -10.111 -10.111 -0.000 - Nta-3 4.656e-11 4.656e-11 -10.332 -10.332 -0.000 - CoOHNta-2 1.505e-11 1.505e-11 -10.822 -10.822 -0.000 - CoNta2-4 2.024e-14 2.024e-14 -13.694 -13.694 -0.000 - H3Nta 8.897e-16 8.897e-16 -15.051 -15.051 0.000 -O(0) 6.027e-05 - O2 3.014e-05 3.014e-05 -4.521 -4.521 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - PRINT - selected_output false - SOLUTION 0 New infilling solution, same as background solution - units umol/L - pH 6 - C .49 - O(0) 62.5 - Na 1000 - Cl 1000 END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. New infilling solution, same as background solution - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.900e-07 4.900e-07 - Cl 1.000e-03 1.000e-03 - Na 1.000e-03 1.000e-03 - O(0) 6.250e-05 6.250e-05 - -----------------------------Description of solution---------------------------- - - pH = 6.000 - pe = 4.000 - Activity of water = 1.000 - Ionic strength = 1.001e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.414e-07 - Total CO2 (mol/kg) = 4.900e-07 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.387e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 4 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - ----------------------------------Redox couples--------------------------------- - - Redox couple pe Eh (volts) - - O(-2)/O(0) 14.3937 0.8515 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 1.000e-06 1.000e-06 -6.000 -6.000 -0.000 - OH- 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 4.900e-07 - CO2 3.387e-07 3.387e-07 -6.470 -6.470 0.000 - HCO3- 1.513e-07 1.513e-07 -6.820 -6.820 -0.000 - CO3-2 7.077e-12 7.077e-12 -11.150 -11.150 -0.000 -Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -H(0) 1.416e-23 - H2 7.079e-24 7.079e-24 -23.150 -23.150 0.000 -Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -O(0) 6.250e-05 - O2 3.125e-05 3.125e-05 -4.505 -4.505 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 5. ------------------------------------- - - PRINT - selected_output true TRANSPORT Last 55 hours with background infilling solution - shifts 55 # 110 + shifts 55 + COPY cell 100 0 # for the 20 cell model... + COPY cell 101 1-20 + END + USER_PUNCH + start + 10 punch TOTAL_TIME/3600 + 3600/4/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + end + USER_GRAPH 1 + -headings 20_cells: Co+2 CoNTA- HNTA-2 pH + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0 + -end + USER_GRAPH 2 + -headings 20_cells: Co+2 CoNTA- Biomass + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0 + 60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0 + -end + TRANSPORT First 20 hours have NTA and cobalt in infilling solution + cells 20 + lengths 0.5 + shifts 40 + initial_time 0 + time_step 1800 + flow_direction forward + boundary_conditions flux flux + dispersivities .05 + correct_disp true + diffusion_coefficient 0.0e-9 + punch_cells 20 + punch_frequency 2 + print_cells 20 + print_frequency 10 + COPY cell 101 0 +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + END +WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. + + TRANSPORT Last 55 hours with background infilling solution + shifts 110 END ------------------------------------- -Column data retained from former run ------------------------------------- - ------------------------------------- -Beginning of transport calculations. ------------------------------------- - -------------------------------- -Equilibrating initial solutions -------------------------------- - -Using solution 10. Solution after simulation 3. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.638e-06 2.638e-06 - Cl 9.982e-04 9.982e-04 - Co 7.184e-07 7.184e-07 - N 2.918e-07 2.918e-07 - Na 9.965e-04 9.965e-04 - Nta 9.571e-07 9.571e-07 - -----------------------------Description of solution---------------------------- - - pH = 6.540 Charge balance - pe = 13.850 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 9.994e-04 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.227e-06 - Total CO2 (mol/kg) = 2.638e-06 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.954e-06 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.20 - Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 2.887e-07 2.887e-07 -6.540 -6.540 -0.000 - OH- 3.464e-08 3.464e-08 -7.460 -7.460 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 2.638e-06 - HCO3- 1.602e-06 1.602e-06 -5.795 -5.795 -0.000 - CO2 1.035e-06 1.035e-06 -5.985 -5.985 0.000 - CO3-2 2.596e-10 2.596e-10 -9.586 -9.586 -0.000 -Cl 9.982e-04 - Cl- 9.982e-04 9.982e-04 -3.001 -3.001 -0.000 -Co 7.184e-07 - CoNta- 6.888e-07 6.888e-07 -6.162 -6.162 -0.000 - Co+2 2.952e-08 2.952e-08 -7.530 -7.530 -0.000 - CoOH+ 2.040e-11 2.040e-11 -10.690 -10.690 -0.000 - CoOHNta-2 1.505e-11 1.505e-11 -10.822 -10.822 -0.000 - CoNta2-4 2.024e-14 2.024e-14 -13.694 -13.694 -0.000 - Co(OH)2 4.459e-18 4.459e-18 -17.351 -17.351 0.000 - Co(OH)3- 3.880e-20 3.880e-20 -19.411 -19.411 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.930 -43.930 0.000 -N 2.918e-07 - NH4+ 2.913e-07 2.913e-07 -6.536 -6.536 -0.000 - NH3 5.058e-10 5.058e-10 -9.296 -9.296 0.000 -Na 9.965e-04 - Na+ 9.965e-04 9.965e-04 -3.002 -3.002 -0.000 -Nta 9.571e-07 - CoNta- 6.888e-07 6.888e-07 -6.162 -6.162 -0.000 - HNta-2 2.682e-07 2.682e-07 -6.572 -6.572 -0.000 - H2Nta- 7.742e-11 7.742e-11 -10.111 -10.111 -0.000 - Nta-3 4.656e-11 4.656e-11 -10.332 -10.332 -0.000 - CoOHNta-2 1.505e-11 1.505e-11 -10.822 -10.822 -0.000 - CoNta2-4 2.024e-14 2.024e-14 -13.694 -13.694 -0.000 - H3Nta 8.897e-16 8.897e-16 -15.051 -15.051 0.000 -O(0) 6.027e-05 - O2 3.014e-05 3.014e-05 -4.521 -4.521 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 1. - -Transport step 1. Mixrun 1. - -Transport step 2. - -Transport step 2. Mixrun 1. - -Transport step 3. - -Transport step 3. Mixrun 1. - -Transport step 4. - -Transport step 4. Mixrun 1. - -Transport step 5. - -Transport step 5. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 5. - 0.000e+00 Solution 11 Solution after simulation 5. - 9.400e-01 Solution 10 Solution after simulation 5. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 90000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 5.582e-08 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass 3.276e-06 1.744e-04 H 0 - Co_sorption 4.161e-08 3.117e-07 CoCl2 1 - CoNta_sorption 3.270e-07 2.663e-06 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.855e-06 2.855e-06 - Cl 9.981e-04 9.981e-04 - Co 1.525e-06 1.525e-06 - N 3.213e-07 3.213e-07 - Na 9.973e-04 9.973e-04 - Nta 1.754e-06 1.754e-06 - -----------------------------Description of solution---------------------------- - - pH = 6.593 Charge balance - pe = 13.797 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 1.000e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.229e-05 - Total CO2 (mol/kg) = 2.855e-06 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.954e-06 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.20 - Iterations = 49 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 2.555e-07 2.555e-07 -6.593 -6.593 -0.000 - OH- 3.914e-08 3.914e-08 -7.407 -7.407 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 2.855e-06 - HCO3- 1.816e-06 1.816e-06 -5.741 -5.741 -0.000 - CO2 1.039e-06 1.039e-06 -5.984 -5.984 0.000 - CO3-2 3.324e-10 3.324e-10 -9.478 -9.478 -0.000 -Cl 9.981e-04 - Cl- 9.981e-04 9.981e-04 -3.001 -3.001 -0.000 -Co 1.525e-06 - CoNta- 1.472e-06 1.472e-06 -5.832 -5.832 -0.000 - Co+2 5.314e-08 5.314e-08 -7.275 -7.275 -0.000 - CoOH+ 4.150e-11 4.150e-11 -10.382 -10.382 -0.000 - CoOHNta-2 3.634e-11 3.634e-11 -10.440 -10.440 -0.000 - CoNta2-4 5.131e-14 5.131e-14 -13.290 -13.290 -0.000 - Co(OH)2 1.025e-17 1.025e-17 -16.989 -16.989 0.000 - Co(OH)3- 1.008e-19 1.008e-19 -18.997 -18.997 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.929 -43.929 0.000 -N 3.213e-07 - NH4+ 3.207e-07 3.207e-07 -6.494 -6.494 -0.000 - NH3 6.291e-10 6.291e-10 -9.201 -9.201 0.000 -Na 9.973e-04 - Na+ 9.973e-04 9.973e-04 -3.001 -3.001 -0.000 -Nta 1.754e-06 - CoNta- 1.472e-06 1.472e-06 -5.832 -5.832 -0.000 - HNta-2 2.817e-07 2.817e-07 -6.550 -6.550 -0.000 - H2Nta- 7.197e-11 7.197e-11 -10.143 -10.143 -0.000 - Nta-3 5.526e-11 5.526e-11 -10.258 -10.258 -0.000 - CoOHNta-2 3.634e-11 3.634e-11 -10.440 -10.440 -0.000 - CoNta2-4 5.131e-14 5.131e-14 -13.290 -13.290 -0.000 - H3Nta 7.320e-16 7.320e-16 -15.136 -15.136 0.000 -O(0) 6.005e-05 - O2 3.002e-05 3.002e-05 -4.523 -4.523 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 6. - -Transport step 6. Mixrun 1. - -Transport step 7. - -Transport step 7. Mixrun 1. - -Transport step 8. - -Transport step 8. Mixrun 1. - -Transport step 9. - -Transport step 9. Mixrun 1. - -Transport step 10. - -Transport step 10. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 5. - 0.000e+00 Solution 11 Solution after simulation 5. - 9.400e-01 Solution 10 Solution after simulation 5. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 108000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 5.493e-08 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass 3.184e-06 1.911e-04 H 0 - Co_sorption 5.379e-08 5.596e-07 CoCl2 1 - CoNta_sorption 3.109e-07 4.300e-06 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.617e-06 2.617e-06 - Cl 9.984e-04 9.984e-04 - Co 2.356e-06 2.356e-06 - N 2.891e-07 2.891e-07 - Na 1.002e-03 1.002e-03 - Nta 2.524e-06 2.524e-06 - -----------------------------Description of solution---------------------------- - - pH = 6.680 Charge balance - pe = 13.710 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 1.003e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.418e-05 - Total CO2 (mol/kg) = 2.617e-06 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.697e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 47 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 2.092e-07 2.092e-07 -6.680 -6.680 -0.000 - OH- 4.781e-08 4.781e-08 -7.321 -7.321 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 2.617e-06 - HCO3- 1.782e-06 1.782e-06 -5.749 -5.749 -0.000 - CO2 8.346e-07 8.346e-07 -6.079 -6.079 0.000 - CO3-2 3.985e-10 3.985e-10 -9.400 -9.400 -0.000 -Cl 9.984e-04 - Cl- 9.984e-04 9.984e-04 -3.001 -3.001 -0.000 -Co 2.356e-06 - CoNta- 2.278e-06 2.278e-06 -5.642 -5.642 -0.000 - Co+2 7.711e-08 7.711e-08 -7.113 -7.113 -0.000 - CoOH+ 7.356e-11 7.356e-11 -10.133 -10.133 -0.000 - CoOHNta-2 6.872e-11 6.872e-11 -10.163 -10.163 -0.000 - CoNta2-4 8.474e-14 8.474e-14 -13.072 -13.072 -0.000 - Co(OH)2 2.219e-17 2.219e-17 -16.654 -16.654 0.000 - Co(OH)3- 2.664e-19 2.664e-19 -18.574 -18.574 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.930 -43.930 0.000 -N 2.891e-07 - NH4+ 2.884e-07 2.884e-07 -6.540 -6.540 -0.000 - NH3 6.910e-10 6.910e-10 -9.161 -9.161 0.000 -Na 1.002e-03 - Na+ 1.002e-03 1.002e-03 -2.999 -2.999 -0.000 -Nta 2.524e-06 - CoNta- 2.278e-06 2.278e-06 -5.642 -5.642 -0.000 - HNta-2 2.460e-07 2.460e-07 -6.609 -6.609 -0.000 - CoOHNta-2 6.872e-11 6.872e-11 -10.163 -10.163 -0.000 - Nta-3 5.895e-11 5.895e-11 -10.230 -10.230 -0.000 - H2Nta- 5.146e-11 5.146e-11 -10.289 -10.289 -0.000 - CoNta2-4 8.474e-14 8.474e-14 -13.072 -13.072 -0.000 - H3Nta 4.285e-16 4.285e-16 -15.368 -15.368 0.000 -O(0) 6.029e-05 - O2 3.015e-05 3.015e-05 -4.521 -4.521 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 11. - -Transport step 11. Mixrun 1. - -Transport step 12. - -Transport step 12. Mixrun 1. - -Transport step 13. - -Transport step 13. Mixrun 1. - -Transport step 14. - -Transport step 14. Mixrun 1. - -Transport step 15. - -Transport step 15. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 5. - 0.000e+00 Solution 11 Solution after simulation 5. - 9.400e-01 Solution 10 Solution after simulation 5. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 126000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 5.701e-08 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass 3.286e-06 2.072e-04 H 0 - Co_sorption 6.691e-08 8.668e-07 CoCl2 1 - CoNta_sorption 1.292e-07 5.375e-06 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.207e-06 2.207e-06 - Cl 9.987e-04 9.987e-04 - Co 2.833e-06 2.833e-06 - N 2.334e-07 2.334e-07 - Na 1.004e-03 1.004e-03 - Nta 2.963e-06 2.963e-06 - -----------------------------Description of solution---------------------------- - - pH = 6.644 Charge balance - pe = 13.747 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 1.004e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.435e-05 - Total CO2 (mol/kg) = 2.207e-06 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.384e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 18 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 2.271e-07 2.271e-07 -6.644 -6.644 -0.000 - OH- 4.403e-08 4.403e-08 -7.356 -7.356 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 2.207e-06 - HCO3- 1.463e-06 1.463e-06 -5.835 -5.835 -0.000 - CO2 7.440e-07 7.440e-07 -6.128 -6.128 0.000 - CO3-2 3.013e-10 3.013e-10 -9.521 -9.521 -0.000 -Cl 9.987e-04 - Cl- 9.987e-04 9.987e-04 -3.001 -3.001 -0.000 -Co 2.833e-06 - CoNta- 2.728e-06 2.728e-06 -5.564 -5.564 -0.000 - Co+2 1.049e-07 1.049e-07 -6.979 -6.979 -0.000 - CoOH+ 9.212e-11 9.212e-11 -10.036 -10.036 -0.000 - CoOHNta-2 7.577e-11 7.577e-11 -10.120 -10.120 -0.000 - CoNta2-4 8.932e-14 8.932e-14 -13.049 -13.049 -0.000 - Co(OH)2 2.559e-17 2.559e-17 -16.592 -16.592 0.000 - Co(OH)3- 2.830e-19 2.830e-19 -18.548 -18.548 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.931 -43.931 0.000 -N 2.334e-07 - NH4+ 2.329e-07 2.329e-07 -6.633 -6.633 -0.000 - NH3 5.139e-10 5.139e-10 -9.289 -9.289 0.000 -Na 1.004e-03 - Na+ 1.004e-03 1.004e-03 -2.998 -2.998 -0.000 -Nta 2.963e-06 - CoNta- 2.728e-06 2.728e-06 -5.564 -5.564 -0.000 - HNta-2 2.352e-07 2.352e-07 -6.629 -6.629 -0.000 - CoOHNta-2 7.577e-11 7.577e-11 -10.120 -10.120 -0.000 - H2Nta- 5.342e-11 5.342e-11 -10.272 -10.272 -0.000 - Nta-3 5.190e-11 5.190e-11 -10.285 -10.285 -0.000 - CoNta2-4 8.932e-14 8.932e-14 -13.049 -13.049 -0.000 - H3Nta 4.830e-16 4.830e-16 -15.316 -15.316 0.000 -O(0) 6.072e-05 - O2 3.036e-05 3.036e-05 -4.518 -4.518 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 16. - -Transport step 16. Mixrun 1. - -Transport step 17. - -Transport step 17. Mixrun 1. - -Transport step 18. - -Transport step 18. Mixrun 1. - -Transport step 19. - -Transport step 19. Mixrun 1. - -Transport step 20. - -Transport step 20. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 5. - 0.000e+00 Solution 11 Solution after simulation 5. - 9.400e-01 Solution 10 Solution after simulation 5. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 144000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 5.782e-08 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass 3.305e-06 2.237e-04 H 0 - Co_sorption 7.697e-08 1.234e-06 CoCl2 1 - CoNta_sorption -1.235e-07 5.251e-06 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.847e-06 1.847e-06 - Cl 9.990e-04 9.990e-04 - Co 2.681e-06 2.681e-06 - N 1.845e-07 1.845e-07 - Na 1.003e-03 1.003e-03 - Nta 2.767e-06 2.767e-06 - -----------------------------Description of solution---------------------------- - - pH = 6.540 Charge balance - pe = 13.851 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 1.004e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.265e-05 - Total CO2 (mol/kg) = 1.847e-06 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.387e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 19 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 2.881e-07 2.881e-07 -6.540 -6.540 -0.000 - OH- 3.471e-08 3.471e-08 -7.460 -7.460 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 1.847e-06 - HCO3- 1.123e-06 1.123e-06 -5.950 -5.950 -0.000 - CO2 7.243e-07 7.243e-07 -6.140 -6.140 0.000 - CO3-2 1.823e-10 1.823e-10 -9.739 -9.739 -0.000 -Cl 9.990e-04 - Cl- 9.990e-04 9.990e-04 -3.000 -3.000 -0.000 -Co 2.681e-06 - CoNta- 2.547e-06 2.547e-06 -5.594 -5.594 -0.000 - Co+2 1.332e-07 1.332e-07 -6.875 -6.875 -0.000 - CoOH+ 9.225e-11 9.225e-11 -10.035 -10.035 -0.000 - CoOHNta-2 5.579e-11 5.579e-11 -10.253 -10.253 -0.000 - CoNta2-4 6.133e-14 6.133e-14 -13.212 -13.212 -0.000 - Co(OH)2 2.020e-17 2.020e-17 -16.695 -16.695 0.000 - Co(OH)3- 1.761e-19 1.761e-19 -18.754 -18.754 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.933 -43.933 0.000 -N 1.845e-07 - NH4+ 1.841e-07 1.841e-07 -6.735 -6.735 -0.000 - NH3 3.203e-10 3.203e-10 -9.494 -9.494 0.000 -Na 1.003e-03 - Na+ 1.003e-03 1.003e-03 -2.999 -2.999 -0.000 -Nta 2.767e-06 - CoNta- 2.547e-06 2.547e-06 -5.594 -5.594 -0.000 - HNta-2 2.193e-07 2.193e-07 -6.659 -6.659 -0.000 - H2Nta- 6.319e-11 6.319e-11 -10.199 -10.199 -0.000 - CoOHNta-2 5.579e-11 5.579e-11 -10.253 -10.253 -0.000 - Nta-3 3.816e-11 3.816e-11 -10.418 -10.418 -0.000 - CoNta2-4 6.133e-14 6.133e-14 -13.212 -13.212 -0.000 - H3Nta 7.247e-16 7.247e-16 -15.140 -15.140 0.000 -O(0) 6.109e-05 - O2 3.055e-05 3.055e-05 -4.515 -4.515 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 21. - -Transport step 21. Mixrun 1. - -Transport step 22. - -Transport step 22. Mixrun 1. - -Transport step 23. - -Transport step 23. Mixrun 1. - -Transport step 24. - -Transport step 24. Mixrun 1. - -Transport step 25. - -Transport step 25. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 5. - 0.000e+00 Solution 11 Solution after simulation 5. - 9.400e-01 Solution 10 Solution after simulation 5. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 162000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 5.421e-08 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass 3.036e-06 2.396e-04 H 0 - Co_sorption 7.935e-08 1.630e-06 CoCl2 1 - CoNta_sorption -2.766e-07 4.115e-06 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.473e-06 1.473e-06 - Cl 9.994e-04 9.994e-04 - Co 2.065e-06 2.065e-06 - N 1.336e-07 1.336e-07 - Na 1.002e-03 1.002e-03 - Nta 2.097e-06 2.097e-06 - -----------------------------Description of solution---------------------------- - - pH = 6.412 Charge balance - pe = 13.980 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 1.003e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.478e-06 - Total CO2 (mol/kg) = 1.473e-06 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.387e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 50 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 3.871e-07 3.871e-07 -6.412 -6.412 -0.000 - OH- 2.584e-08 2.584e-08 -7.588 -7.588 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 1.473e-06 - HCO3- 7.893e-07 7.893e-07 -6.103 -6.103 -0.000 - CO2 6.840e-07 6.840e-07 -6.165 -6.165 0.000 - CO3-2 9.539e-11 9.539e-11 -10.021 -10.021 -0.000 -Cl 9.994e-04 - Cl- 9.994e-04 9.994e-04 -3.000 -3.000 -0.000 -Co 2.065e-06 - CoNta- 1.909e-06 1.909e-06 -5.719 -5.719 -0.000 - Co+2 1.565e-07 1.565e-07 -6.806 -6.806 -0.000 - CoOH+ 8.067e-11 8.067e-11 -10.093 -10.093 -0.000 - CoOHNta-2 3.111e-11 3.111e-11 -10.507 -10.507 -0.000 - CoNta2-4 2.931e-14 2.931e-14 -13.533 -13.533 -0.000 - Co(OH)2 1.315e-17 1.315e-17 -16.881 -16.881 0.000 - Co(OH)3- 8.534e-20 8.534e-20 -19.069 -19.069 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.934 -43.934 0.000 -N 1.336e-07 - NH4+ 1.335e-07 1.335e-07 -6.875 -6.875 -0.000 - NH3 1.728e-10 1.728e-10 -9.762 -9.762 0.000 -Na 1.002e-03 - Na+ 1.002e-03 1.002e-03 -2.999 -2.999 -0.000 -Nta 2.097e-06 - CoNta- 1.909e-06 1.909e-06 -5.719 -5.719 -0.000 - HNta-2 1.879e-07 1.879e-07 -6.726 -6.726 -0.000 - H2Nta- 7.274e-11 7.274e-11 -10.138 -10.138 -0.000 - CoOHNta-2 3.111e-11 3.111e-11 -10.507 -10.507 -0.000 - Nta-3 2.434e-11 2.434e-11 -10.614 -10.614 -0.000 - CoNta2-4 2.931e-14 2.931e-14 -13.533 -13.533 -0.000 - H3Nta 1.121e-15 1.121e-15 -14.950 -14.950 0.000 -O(0) 6.148e-05 - O2 3.074e-05 3.074e-05 -4.512 -4.512 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 26. - -Transport step 26. Mixrun 1. - -Transport step 27. - -Transport step 27. Mixrun 1. - -Transport step 28. - -Transport step 28. Mixrun 1. - -Transport step 29. - -Transport step 29. Mixrun 1. - -Transport step 30. - -Transport step 30. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 5. - 0.000e+00 Solution 11 Solution after simulation 5. - 9.400e-01 Solution 10 Solution after simulation 5. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 180000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 4.557e-08 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass 2.444e-06 2.531e-04 H 0 - Co_sorption 7.182e-08 2.008e-06 CoCl2 1 - CoNta_sorption -2.844e-07 2.658e-06 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.132e-06 1.132e-06 - Cl 9.997e-04 9.997e-04 - Co 1.349e-06 1.349e-06 - N 8.723e-08 8.723e-08 - Na 1.002e-03 1.002e-03 - Nta 1.324e-06 1.324e-06 - -----------------------------Description of solution---------------------------- - - pH = 6.278 Charge balance - pe = 14.115 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 1.002e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.102e-06 - Total CO2 (mol/kg) = 1.132e-06 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.387e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 50 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 5.273e-07 5.273e-07 -6.278 -6.278 -0.000 - OH- 1.896e-08 1.896e-08 -7.722 -7.722 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 1.132e-06 - CO2 6.128e-07 6.128e-07 -6.213 -6.213 0.000 - HCO3- 5.191e-07 5.191e-07 -6.285 -6.285 -0.000 - CO3-2 4.605e-11 4.605e-11 -10.337 -10.337 -0.000 -Cl 9.997e-04 - Cl- 9.997e-04 9.997e-04 -3.000 -3.000 -0.000 -Co 1.349e-06 - CoNta- 1.179e-06 1.179e-06 -5.929 -5.929 -0.000 - Co+2 1.705e-07 1.705e-07 -6.768 -6.768 -0.000 - CoOH+ 6.450e-11 6.450e-11 -10.190 -10.190 -0.000 - CoOHNta-2 1.411e-11 1.411e-11 -10.851 -10.851 -0.000 - CoNta2-4 1.026e-14 1.026e-14 -13.989 -13.989 -0.000 - Co(OH)2 7.719e-18 7.719e-18 -17.112 -17.112 0.000 - Co(OH)3- 3.677e-20 3.677e-20 -19.435 -19.435 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.935 -43.935 0.000 -N 8.723e-08 - NH4+ 8.715e-08 8.715e-08 -7.060 -7.060 -0.000 - NH3 8.284e-11 8.284e-11 -10.082 -10.082 0.000 -Na 1.002e-03 - Na+ 1.002e-03 1.002e-03 -2.999 -2.999 -0.000 -Nta 1.324e-06 - CoNta- 1.179e-06 1.179e-06 -5.929 -5.929 -0.000 - HNta-2 1.452e-07 1.452e-07 -6.838 -6.838 -0.000 - H2Nta- 7.654e-11 7.654e-11 -10.116 -10.116 -0.000 - CoOHNta-2 1.411e-11 1.411e-11 -10.851 -10.851 -0.000 - Nta-3 1.380e-11 1.380e-11 -10.860 -10.860 -0.000 - CoNta2-4 1.026e-14 1.026e-14 -13.989 -13.989 -0.000 - H3Nta 1.607e-15 1.607e-15 -14.794 -14.794 0.000 -O(0) 6.184e-05 - O2 3.092e-05 3.092e-05 -4.510 -4.510 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 31. - -Transport step 31. Mixrun 1. - -Transport step 32. - -Transport step 32. Mixrun 1. - -Transport step 33. - -Transport step 33. Mixrun 1. - -Transport step 34. - -Transport step 34. Mixrun 1. - -Transport step 35. - -Transport step 35. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 5. - 0.000e+00 Solution 11 Solution after simulation 5. - 9.400e-01 Solution 10 Solution after simulation 5. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 198000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 3.282e-08 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass 1.593e-06 2.629e-04 H 0 - Co_sorption 5.514e-08 2.320e-06 CoCl2 1 - CoNta_sorption -2.069e-07 1.451e-06 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.578e-07 8.578e-07 - Cl 1.000e-03 1.000e-03 - Co 7.877e-07 7.877e-07 - N 4.998e-08 4.998e-08 - Na 1.001e-03 1.001e-03 - Nta 7.128e-07 7.128e-07 - -----------------------------Description of solution---------------------------- - - pH = 6.162 Charge balance - pe = 14.231 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 1.002e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.419e-06 - Total CO2 (mol/kg) = 8.578e-07 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.387e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 20 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 6.892e-07 6.892e-07 -6.162 -6.162 -0.000 - OH- 1.451e-08 1.451e-08 -7.838 -7.838 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 8.578e-07 - CO2 5.205e-07 5.205e-07 -6.284 -6.284 0.000 - HCO3- 3.373e-07 3.373e-07 -6.472 -6.472 -0.000 - CO3-2 2.289e-11 2.289e-11 -10.640 -10.640 -0.000 -Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -Co 7.877e-07 - CoNta- 6.150e-07 6.150e-07 -6.211 -6.211 -0.000 - Co+2 1.727e-07 1.727e-07 -6.763 -6.763 -0.000 - CoOH+ 4.999e-11 4.999e-11 -10.301 -10.301 -0.000 - CoOHNta-2 5.630e-12 5.630e-12 -11.249 -11.249 -0.000 - CoNta2-4 2.757e-15 2.757e-15 -14.560 -14.560 -0.000 - Co(OH)2 4.577e-18 4.577e-18 -17.339 -17.339 0.000 - Co(OH)3- 1.668e-20 1.668e-20 -19.778 -19.778 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.936 -43.936 0.000 -N 4.998e-08 - NH4+ 4.995e-08 4.995e-08 -7.301 -7.301 -0.000 - NH3 3.632e-11 3.632e-11 -10.440 -10.440 0.000 -Na 1.001e-03 - Na+ 1.001e-03 1.001e-03 -3.000 -3.000 -0.000 -Nta 7.128e-07 - CoNta- 6.150e-07 6.150e-07 -6.211 -6.211 -0.000 - HNta-2 9.771e-08 9.771e-08 -7.010 -7.010 -0.000 - H2Nta- 6.734e-11 6.734e-11 -10.172 -10.172 -0.000 - Nta-3 7.106e-12 7.106e-12 -11.148 -11.148 -0.000 - CoOHNta-2 5.630e-12 5.630e-12 -11.249 -11.249 -0.000 - CoNta2-4 2.757e-15 2.757e-15 -14.560 -14.560 -0.000 - H3Nta 1.848e-15 1.848e-15 -14.733 -14.733 0.000 -O(0) 6.212e-05 - O2 3.106e-05 3.106e-05 -4.508 -4.508 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 36. - -Transport step 36. Mixrun 1. - -Transport step 37. - -Transport step 37. Mixrun 1. - -Transport step 38. - -Transport step 38. Mixrun 1. - -Transport step 39. - -Transport step 39. Mixrun 1. - -Transport step 40. - -Transport step 40. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 5. - 0.000e+00 Solution 11 Solution after simulation 5. - 9.400e-01 Solution 10 Solution after simulation 5. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 216000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 1.946e-08 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass 7.109e-07 2.681e-04 H 0 - Co_sorption 3.544e-08 2.536e-06 CoCl2 1 - CoNta_sorption -1.186e-07 6.881e-07 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.715e-07 6.715e-07 - Cl 1.000e-03 1.000e-03 - Co 4.456e-07 4.456e-07 - N 2.467e-08 2.467e-08 - Na 1.000e-03 1.000e-03 - Nta 3.350e-07 3.350e-07 - -----------------------------Description of solution---------------------------- - - pH = 6.081 Charge balance - pe = 14.313 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 1.001e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.709e-06 - Total CO2 (mol/kg) = 6.715e-07 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.387e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 22 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 8.307e-07 8.307e-07 -6.081 -6.081 -0.000 - OH- 1.204e-08 1.204e-08 -7.919 -7.919 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 6.715e-07 - CO2 4.367e-07 4.367e-07 -6.360 -6.360 0.000 - HCO3- 2.348e-07 2.348e-07 -6.629 -6.629 -0.000 - CO3-2 1.322e-11 1.322e-11 -10.879 -10.879 -0.000 -Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -Co 4.456e-07 - CoNta- 2.794e-07 2.794e-07 -6.554 -6.554 -0.000 - Co+2 1.662e-07 1.662e-07 -6.779 -6.779 -0.000 - CoOH+ 3.992e-11 3.992e-11 -10.399 -10.399 -0.000 - CoOHNta-2 2.122e-12 2.122e-12 -11.673 -11.673 -0.000 - CoNta2-4 5.911e-16 5.911e-16 -15.228 -15.228 -0.000 - Co(OH)2 3.032e-18 3.032e-18 -17.518 -17.518 0.000 - Co(OH)3- 9.168e-21 9.168e-21 -20.038 -20.038 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.937 -43.937 0.000 -N 2.467e-08 - NH4+ 2.465e-08 2.465e-08 -7.608 -7.608 -0.000 - NH3 1.487e-11 1.487e-11 -10.828 -10.828 0.000 -Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -Nta 3.350e-07 - CoNta- 2.794e-07 2.794e-07 -6.554 -6.554 -0.000 - HNta-2 5.558e-08 5.558e-08 -7.255 -7.255 -0.000 - H2Nta- 4.618e-11 4.618e-11 -10.336 -10.336 -0.000 - Nta-3 3.353e-12 3.353e-12 -11.475 -11.475 -0.000 - CoOHNta-2 2.122e-12 2.122e-12 -11.673 -11.673 -0.000 - H3Nta 1.527e-15 1.527e-15 -14.816 -14.816 0.000 - CoNta2-4 5.911e-16 5.911e-16 -15.228 -15.228 -0.000 -O(0) 6.232e-05 - O2 3.116e-05 3.116e-05 -4.506 -4.506 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 41. - -Transport step 41. Mixrun 1. - -Transport step 42. - -Transport step 42. Mixrun 1. - -Transport step 43. - -Transport step 43. Mixrun 1. - -Transport step 44. - -Transport step 44. Mixrun 1. - -Transport step 45. - -Transport step 45. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 5. - 0.000e+00 Solution 11 Solution after simulation 5. - 9.400e-01 Solution 10 Solution after simulation 5. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 234000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 9.475e-09 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass 5.654e-08 2.696e-04 H 0 - Co_sorption 2.003e-08 2.664e-06 CoCl2 1 - CoNta_sorption -5.697e-08 2.930e-07 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.676e-07 5.676e-07 - Cl 1.000e-03 1.000e-03 - Co 2.732e-07 2.732e-07 - N 1.054e-08 1.054e-08 - Na 1.000e-03 1.000e-03 - Nta 1.416e-07 1.416e-07 - -----------------------------Description of solution---------------------------- - - pH = 6.035 Charge balance - pe = 14.359 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 1.001e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.065e-07 - Total CO2 (mol/kg) = 5.676e-07 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.387e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 23 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 9.228e-07 9.228e-07 -6.035 -6.035 -0.000 - OH- 1.084e-08 1.084e-08 -7.965 -7.965 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 5.676e-07 - CO2 3.825e-07 3.825e-07 -6.417 -6.417 0.000 - HCO3- 1.851e-07 1.851e-07 -6.733 -6.733 -0.000 - CO3-2 9.383e-12 9.383e-12 -11.028 -11.028 -0.000 -Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -Co 2.732e-07 - Co+2 1.583e-07 1.583e-07 -6.801 -6.801 -0.000 - CoNta- 1.149e-07 1.149e-07 -6.940 -6.940 -0.000 - CoOH+ 3.422e-11 3.422e-11 -10.466 -10.466 -0.000 - CoOHNta-2 7.856e-13 7.856e-13 -12.105 -12.105 -0.000 - CoNta2-4 1.050e-16 1.050e-16 -15.979 -15.979 -0.000 - Co(OH)2 2.339e-18 2.339e-18 -17.631 -17.631 0.000 - Co(OH)3- 6.368e-21 6.368e-21 -20.196 -20.196 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.937 -43.937 0.000 -N 1.054e-08 - NH4+ 1.054e-08 1.054e-08 -7.977 -7.977 -0.000 - NH3 5.723e-12 5.723e-12 -11.242 -11.242 0.000 -Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -Nta 1.416e-07 - CoNta- 1.149e-07 1.149e-07 -6.940 -6.940 -0.000 - HNta-2 2.667e-08 2.667e-08 -7.574 -7.574 -0.000 - H2Nta- 2.461e-11 2.461e-11 -10.609 -10.609 -0.000 - Nta-3 1.449e-12 1.449e-12 -11.839 -11.839 -0.000 - CoOHNta-2 7.856e-13 7.856e-13 -12.105 -12.105 -0.000 - H3Nta 9.043e-16 9.043e-16 -15.044 -15.044 0.000 - CoNta2-4 1.050e-16 1.050e-16 -15.979 -15.979 -0.000 -O(0) 6.242e-05 - O2 3.121e-05 3.121e-05 -4.506 -4.506 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 46. - -Transport step 46. Mixrun 1. - -Transport step 47. - -Transport step 47. Mixrun 1. - -Transport step 48. - -Transport step 48. Mixrun 1. - -Transport step 49. - -Transport step 49. Mixrun 1. - -Transport step 50. - -Transport step 50. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 5. - 0.000e+00 Solution 11 Solution after simulation 5. - 9.400e-01 Solution 10 Solution after simulation 5. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 252000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 3.947e-09 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass -3.021e-07 2.687e-04 H 0 - Co_sorption 1.119e-08 2.735e-06 CoCl2 1 - CoNta_sorption -2.428e-08 1.158e-07 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.197e-07 5.197e-07 - Cl 1.000e-03 1.000e-03 - Co 1.976e-07 1.976e-07 - N 4.028e-09 4.028e-09 - Na 1.000e-03 1.000e-03 - Nta 5.550e-08 5.550e-08 - -----------------------------Description of solution---------------------------- - - pH = 6.014 Charge balance - pe = 14.380 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 1.001e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.997e-07 - Total CO2 (mol/kg) = 5.197e-07 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.387e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 23 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 9.693e-07 9.693e-07 -6.014 -6.014 -0.000 - OH- 1.032e-08 1.032e-08 -7.986 -7.986 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 5.197e-07 - CO2 3.557e-07 3.557e-07 -6.449 -6.449 0.000 - HCO3- 1.639e-07 1.639e-07 -6.785 -6.785 -0.000 - CO3-2 7.911e-12 7.911e-12 -11.102 -11.102 -0.000 -Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -Co 1.976e-07 - Co+2 1.533e-07 1.533e-07 -6.815 -6.815 -0.000 - CoNta- 4.433e-08 4.433e-08 -7.353 -7.353 -0.000 - CoOH+ 3.155e-11 3.155e-11 -10.501 -10.501 -0.000 - CoOHNta-2 2.886e-13 2.886e-13 -12.540 -12.540 -0.000 - CoNta2-4 1.614e-17 1.614e-17 -16.792 -16.792 -0.000 - Co(OH)2 2.054e-18 2.054e-18 -17.687 -17.687 0.000 - Co(OH)3- 5.322e-21 5.322e-21 -20.274 -20.274 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.937 -43.937 0.000 -N 4.028e-09 - NH4+ 4.026e-09 4.026e-09 -8.395 -8.395 -0.000 - NH3 2.082e-12 2.082e-12 -11.682 -11.682 0.000 -Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -Nta 5.550e-08 - CoNta- 4.433e-08 4.433e-08 -7.353 -7.353 -0.000 - HNta-2 1.116e-08 1.116e-08 -7.952 -7.952 -0.000 - H2Nta- 1.082e-11 1.082e-11 -10.966 -10.966 -0.000 - Nta-3 5.770e-13 5.770e-13 -12.239 -12.239 -0.000 - CoOHNta-2 2.886e-13 2.886e-13 -12.540 -12.540 -0.000 - H3Nta 4.174e-16 4.174e-16 -15.379 -15.379 0.000 - CoNta2-4 1.614e-17 1.614e-17 -16.792 -16.792 -0.000 -O(0) 6.247e-05 - O2 3.124e-05 3.124e-05 -4.505 -4.505 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - -Transport step 51. - -Transport step 51. Mixrun 1. - -Transport step 52. - -Transport step 52. Mixrun 1. - -Transport step 53. - -Transport step 53. Mixrun 1. - -Transport step 54. - -Transport step 54. Mixrun 1. - -Transport step 55. - -Transport step 55. Mixrun 1. - -Using mix 10. -Using kinetics 10. Kinetics defined in simulation 3. - -Mixture 10. - - 6.000e-02 Solution 9 Solution after simulation 5. - 0.000e+00 Solution 11 Solution after simulation 5. - 9.400e-01 Solution 10 Solution after simulation 5. - -Kinetics 10. Kinetics defined in simulation 3. - - Time: 270000 seconds - Time step: 3600 seconds - - Rate name Delta Moles Total Moles Reactant Coefficient - - HNTA-2 1.487e-09 1.000e+00 C -3.12 - H -1.968 - O -4.848 - N -0.424 - Nta 1 - Biomass -4.583e-07 2.667e-04 H 0 - Co_sorption 6.974e-09 2.777e-06 CoCl2 1 - CoNta_sorption -9.586e-09 4.346e-08 NaCoNta 1 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.005e-07 5.005e-07 - Cl 1.000e-03 1.000e-03 - Co 1.677e-07 1.677e-07 - N 1.429e-09 1.429e-09 - Na 1.000e-03 1.000e-03 - Nta 2.065e-08 2.065e-08 - -----------------------------Description of solution---------------------------- - - pH = 6.005 Charge balance - pe = 14.389 Adjusted to redox equilibrium - Activity of water = 1.000 - Ionic strength = 1.001e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.359e-07 - Total CO2 (mol/kg) = 5.005e-07 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.387e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 23 - Total H = 1.110124e+02 - Total O = 5.550628e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - H+ 9.888e-07 9.888e-07 -6.005 -6.005 -0.000 - OH- 1.011e-08 1.011e-08 -7.995 -7.995 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C 5.005e-07 - CO2 3.448e-07 3.448e-07 -6.462 -6.462 0.000 - HCO3- 1.558e-07 1.558e-07 -6.808 -6.808 -0.000 - CO3-2 7.368e-12 7.368e-12 -11.133 -11.133 -0.000 -Cl 1.000e-03 - Cl- 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -Co 1.677e-07 - Co+2 1.513e-07 1.513e-07 -6.820 -6.820 -0.000 - CoNta- 1.638e-08 1.638e-08 -7.786 -7.786 -0.000 - CoOH+ 3.053e-11 3.053e-11 -10.515 -10.515 -0.000 - CoOHNta-2 1.045e-13 1.045e-13 -12.981 -12.981 -0.000 - CoNta2-4 2.232e-18 2.232e-18 -17.651 -17.651 -0.000 - Co(OH)2 1.948e-18 1.948e-18 -17.710 -17.710 0.000 - Co(OH)3- 4.948e-21 4.948e-21 -20.306 -20.306 -0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.937 -43.937 0.000 -N 1.429e-09 - NH4+ 1.429e-09 1.429e-09 -8.845 -8.845 -0.000 - NH3 7.241e-13 7.241e-13 -12.140 -12.140 0.000 -Na 1.000e-03 - Na+ 1.000e-03 1.000e-03 -3.000 -3.000 -0.000 -Nta 2.065e-08 - CoNta- 1.638e-08 1.638e-08 -7.786 -7.786 -0.000 - HNta-2 4.262e-09 4.262e-09 -8.370 -8.370 -0.000 - H2Nta- 4.214e-12 4.214e-12 -11.375 -11.375 -0.000 - Nta-3 2.160e-13 2.160e-13 -12.666 -12.666 -0.000 - CoOHNta-2 1.045e-13 1.045e-13 -12.981 -12.981 -0.000 - H3Nta 1.659e-16 1.659e-16 -15.780 -15.780 0.000 - CoNta2-4 2.232e-18 2.232e-18 -17.651 -17.651 -0.000 -O(0) 6.249e-05 - O2 3.125e-05 3.125e-05 -4.505 -4.505 0.000 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 6. ------------------------------------- - ------------ -End of run. ------------ - diff --git a/ex15.sel b/ex15.sel index ecf04dff..29fdd969 100644 --- a/ex15.sel +++ b/ex15.sel @@ -1,78 +1,155 @@ sim state soln dist_x time step pH pe m_Nta-3 m_CoNta- m_HNta-2 m_Co+2 hours Co_sorb CoNta_sorb Biomass - 1 transp 10 9.5 0 0 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 5.0000e-01 0.0000e+00 0.0000e+00 0.0000e+00 - 1 transp 10 9.5 3600 1 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1.5000e+00 0.0000e+00 0.0000e+00 1.3572e-04 - 1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04 - 1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04 - 1 transp 10 9.5 14400 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.5000e+00 0.0000e+00 0.0000e+00 1.3487e-04 - 1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8355e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04 - 1 transp 10 9.5 21600 6 6.00019 14.3935 5.3587e-15 7.6672e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04 - 1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7754e-16 1.3406e-04 - 1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-13 1.8088e-10 1.6028e-08 4.1366e-10 8.5000e+00 1.5703e-13 4.8045e-14 1.3399e-04 - 1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-12 1.9561e-09 5.6030e-08 1.0331e-09 9.5000e+00 4.8525e-13 5.5433e-13 1.3445e-04 - 1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-12 8.0004e-09 1.1153e-07 1.6551e-09 1.0500e+01 9.8421e-13 2.4608e-12 1.3556e-04 - 1 transp 10 9.5 39600 11 6.30614 14.0851 1.5152e-11 2.0272e-08 1.4940e-07 2.6695e-09 1.1500e+01 1.7623e-12 6.7849e-12 1.3707e-04 - 1 transp 10 9.5 43200 12 6.35376 14.0371 1.9799e-11 4.1065e-08 1.7494e-07 4.1384e-09 1.2500e+01 2.9364e-12 1.4662e-11 1.3886e-04 - 1 transp 10 9.5 46800 13 6.3909 13.9998 2.3996e-11 7.2616e-08 1.9464e-07 6.0380e-09 1.3500e+01 4.6059e-12 2.7261e-11 1.4085e-04 - 1 transp 10 9.5 50400 14 6.4217 13.9688 2.7923e-11 1.1683e-07 2.1099e-07 8.3484e-09 1.4500e+01 6.8561e-12 4.5675e-11 1.4301e-04 - 1 transp 10 9.5 54000 15 6.44804 13.9423 3.1619e-11 1.7515e-07 2.2486e-07 1.1052e-08 1.5500e+01 9.7615e-12 7.0827e-11 1.4533e-04 - 1 transp 10 9.5 57600 16 6.47097 13.9193 3.5087e-11 2.4844e-07 2.3669e-07 1.4128e-08 1.6500e+01 1.3385e-11 1.0340e-10 1.4778e-04 - 1 transp 10 9.5 61200 17 6.49117 13.8989 3.8321e-11 3.3699e-07 2.4675e-07 1.7546e-08 1.7500e+01 1.7779e-11 1.4381e-10 1.5036e-04 - 1 transp 10 9.5 64800 18 6.50914 13.8808 4.1316e-11 4.4051e-07 2.5526e-07 2.1274e-08 1.8500e+01 2.2982e-11 1.9215e-10 1.5306e-04 - 1 transp 10 9.5 68400 19 6.52519 13.8647 4.4065e-11 5.5820e-07 2.6236e-07 2.5276e-08 1.9500e+01 2.9022e-11 2.4826e-10 1.5586e-04 - 1 transp 10 9.5 72000 20 6.53959 13.8502 4.6562e-11 6.8880e-07 2.6819e-07 2.9517e-08 2.0500e+01 3.5915e-11 3.1170e-10 1.5876e-04 - 2 transp 10 9.5 72000 0 6.53959 13.8502 4.6562e-11 6.8880e-07 2.6819e-07 2.9517e-08 2.0500e+01 0.0000e+00 0.0000e+00 0.0000e+00 - 2 transp 10 9.5 75600 1 6.55254 13.8371 4.8804e-11 8.3068e-07 2.7284e-07 3.3961e-08 2.1500e+01 4.3669e-11 3.8179e-10 1.6174e-04 - 2 transp 10 9.5 79200 2 6.56419 13.8254 5.0791e-11 9.8198e-07 2.7644e-07 3.8576e-08 2.2500e+01 5.2280e-11 4.5769e-10 1.6481e-04 - 2 transp 10 9.5 82800 3 6.57469 13.8148 5.2526e-11 1.1406e-06 2.7905e-07 4.3329e-08 2.3500e+01 6.1739e-11 5.3842e-10 1.6796e-04 - 2 transp 10 9.5 86400 4 6.58413 13.8053 5.4012e-11 1.3046e-06 2.8077e-07 4.8193e-08 2.4500e+01 7.2027e-11 6.2293e-10 1.7117e-04 - 2 transp 10 9.5 90000 5 6.59263 13.7967 5.5256e-11 1.4717e-06 2.8168e-07 5.3142e-08 2.5500e+01 8.3123e-11 7.1013e-10 1.7444e-04 - 2 transp 10 9.5 93600 6 6.60028 13.789 5.6269e-11 1.6400e-06 2.8183e-07 5.8153e-08 2.6500e+01 9.4998e-11 7.9893e-10 1.7778e-04 - 2 transp 10 9.5 97200 7 6.60754 13.7817 5.7056e-11 1.8075e-06 2.8103e-07 6.3208e-08 2.7500e+01 1.0762e-10 8.8826e-10 1.8116e-04 - 2 transp 10 9.5 100800 8 6.61795 13.7713 5.7637e-11 1.9718e-06 2.7717e-07 6.8258e-08 2.8500e+01 1.2096e-10 9.7697e-10 1.8457e-04 - 2 transp 10 9.5 104400 9 6.64212 13.7473 5.8212e-11 2.1299e-06 2.6478e-07 7.3002e-08 2.9500e+01 1.3490e-10 1.0636e-09 1.8791e-04 - 2 transp 10 9.5 108000 10 6.6795 13.7103 5.8949e-11 2.2783e-06 2.4602e-07 7.7114e-08 3.0500e+01 1.4924e-10 1.1465e-09 1.9109e-04 - 2 transp 10 9.5 111600 11 6.69156 13.6985 5.8746e-11 2.4117e-06 2.3846e-07 8.1911e-08 3.1500e+01 1.6415e-10 1.2236e-09 1.9424e-04 - 2 transp 10 9.5 115200 12 6.68638 13.7039 5.7684e-11 2.5260e-06 2.3696e-07 8.7374e-08 3.2500e+01 1.7978e-10 1.2925e-09 1.9741e-04 - 2 transp 10 9.5 118800 13 6.67462 13.7157 5.6097e-11 2.6183e-06 2.3676e-07 9.3127e-08 3.3500e+01 1.9616e-10 1.3514e-09 2.0062e-04 - 2 transp 10 9.5 122400 14 6.66009 13.7304 5.4144e-11 2.6860e-06 2.3630e-07 9.8982e-08 3.4500e+01 2.1330e-10 1.3987e-09 2.0387e-04 - 2 transp 10 9.5 126000 15 6.64373 13.7469 5.1900e-11 2.7276e-06 2.3520e-07 1.0486e-07 3.5500e+01 2.3114e-10 1.4332e-09 2.0716e-04 - 2 transp 10 9.5 129600 16 6.62579 13.7649 4.9419e-11 2.7424e-06 2.3341e-07 1.1072e-07 3.6500e+01 2.4964e-10 1.4540e-09 2.1047e-04 - 2 transp 10 9.5 133200 17 6.60638 13.7845 4.6754e-11 2.7304e-06 2.3091e-07 1.1652e-07 3.7500e+01 2.6875e-10 1.4608e-09 2.1379e-04 - 2 transp 10 9.5 136800 18 6.58562 13.8054 4.3956e-11 2.6927e-06 2.2772e-07 1.2223e-07 3.8500e+01 2.8841e-10 1.4537e-09 2.1712e-04 - 2 transp 10 9.5 140400 19 6.56361 13.8275 4.1075e-11 2.6309e-06 2.2386e-07 1.2780e-07 3.9500e+01 3.0854e-10 1.4333e-09 2.2044e-04 - 2 transp 10 9.5 144000 20 6.54047 13.8508 3.8158e-11 2.5474e-06 2.1934e-07 1.3320e-07 4.0500e+01 3.2906e-10 1.4004e-09 2.2375e-04 - 2 transp 10 9.5 147600 21 6.51631 13.8751 3.5247e-11 2.4449e-06 2.1419e-07 1.3841e-07 4.1500e+01 3.4990e-10 1.3562e-09 2.2702e-04 - 2 transp 10 9.5 151200 22 6.49127 13.9003 3.2379e-11 2.3266e-06 2.0845e-07 1.4337e-07 4.2500e+01 3.7097e-10 1.3021e-09 2.3026e-04 - 2 transp 10 9.5 154800 23 6.46547 13.9262 2.9588e-11 2.1956e-06 2.0213e-07 1.4806e-07 4.3500e+01 3.9217e-10 1.2398e-09 2.3344e-04 - 2 transp 10 9.5 158400 24 6.43907 13.9527 2.6899e-11 2.0552e-06 1.9529e-07 1.5245e-07 4.4500e+01 4.1340e-10 1.1710e-09 2.3656e-04 - 2 transp 10 9.5 162000 25 6.41223 13.9797 2.4336e-11 1.9087e-06 1.8794e-07 1.5649e-07 4.5500e+01 4.3456e-10 1.0972e-09 2.3959e-04 - 2 transp 10 9.5 165600 26 6.38512 14.0069 2.1913e-11 1.7589e-06 1.8013e-07 1.6016e-07 4.6500e+01 4.5554e-10 1.0202e-09 2.4253e-04 - 2 transp 10 9.5 169200 27 6.35794 14.0343 1.9643e-11 1.6088e-06 1.7189e-07 1.6342e-07 4.7500e+01 4.7623e-10 9.4150e-10 2.4537e-04 - 2 transp 10 9.5 172800 28 6.33089 14.0614 1.7532e-11 1.4607e-06 1.6329e-07 1.6624e-07 4.8500e+01 4.9652e-10 8.6254e-10 2.4809e-04 - 2 transp 10 9.5 176400 29 6.30416 14.0883 1.5584e-11 1.3168e-06 1.5436e-07 1.6859e-07 4.9500e+01 5.1630e-10 7.8460e-10 2.5068e-04 - 2 transp 10 9.5 180000 30 6.27797 14.1146 1.3798e-11 1.1788e-06 1.4516e-07 1.7047e-07 5.0500e+01 5.3545e-10 7.0877e-10 2.5312e-04 - 2 transp 10 9.5 183600 31 6.25252 14.1402 1.2170e-11 1.0482e-06 1.3576e-07 1.7185e-07 5.1500e+01 5.5388e-10 6.3597e-10 2.5541e-04 - 2 transp 10 9.5 187200 32 6.228 14.1648 1.0695e-11 9.2591e-07 1.2623e-07 1.7274e-07 5.2500e+01 5.7148e-10 5.6693e-10 2.5754e-04 - 2 transp 10 9.5 190800 33 6.20459 14.1883 9.3648e-12 8.1273e-07 1.1666e-07 1.7316e-07 5.3500e+01 5.8818e-10 5.0219e-10 2.5949e-04 - 2 transp 10 9.5 194400 34 6.18244 14.2105 8.1717e-12 7.0904e-07 1.0712e-07 1.7312e-07 5.4500e+01 6.0391e-10 4.4212e-10 2.6127e-04 - 2 transp 10 9.5 198000 35 6.16167 14.2314 7.1059e-12 6.1497e-07 9.7713e-08 1.7268e-07 5.5500e+01 6.1861e-10 3.8695e-10 2.6286e-04 - 2 transp 10 9.5 201600 36 6.14237 14.2508 6.1578e-12 5.3042e-07 8.8524e-08 1.7187e-07 5.6500e+01 6.3226e-10 3.3676e-10 2.6427e-04 - 2 transp 10 9.5 205200 37 6.12459 14.2686 5.3178e-12 4.5509e-07 7.9641e-08 1.7075e-07 5.7500e+01 6.4483e-10 2.9149e-10 2.6550e-04 - 2 transp 10 9.5 208800 38 6.10837 14.2849 4.5763e-12 3.8853e-07 7.1145e-08 1.6940e-07 5.8500e+01 6.5634e-10 2.5101e-10 2.6655e-04 - 2 transp 10 9.5 212400 39 6.09369 14.2996 3.9244e-12 3.3017e-07 6.3107e-08 1.6787e-07 5.9500e+01 6.6679e-10 2.1511e-10 2.6742e-04 - 2 transp 10 9.5 216000 40 6.08053 14.3129 3.3534e-12 2.7937e-07 5.5584e-08 1.6623e-07 6.0500e+01 6.7624e-10 1.8349e-10 2.6813e-04 - 2 transp 10 9.5 219600 41 6.06883 14.3246 2.8552e-12 2.3545e-07 4.8619e-08 1.6454e-07 6.1500e+01 6.8474e-10 1.5585e-10 2.6869e-04 - 2 transp 10 9.5 223200 42 6.05851 14.335 2.4224e-12 1.9772e-07 4.2241e-08 1.6286e-07 6.2500e+01 6.9233e-10 1.3184e-10 2.6910e-04 - 2 transp 10 9.5 226800 43 6.04948 14.3441 2.0479e-12 1.6548e-07 3.6461e-08 1.6123e-07 6.3500e+01 6.9911e-10 1.1112e-10 2.6938e-04 - 2 transp 10 9.5 230400 44 6.04163 14.3519 1.7253e-12 1.3809e-07 3.1277e-08 1.5969e-07 6.4500e+01 7.0513e-10 9.3326e-11 2.6955e-04 - 2 transp 10 9.5 234000 45 6.03487 14.3587 1.4485e-12 1.1491e-07 2.6672e-08 1.5827e-07 6.5500e+01 7.1047e-10 7.8132e-11 2.6960e-04 - 2 transp 10 9.5 237600 46 6.02908 14.3645 1.2122e-12 9.5378e-08 2.2620e-08 1.5699e-07 6.6500e+01 7.1521e-10 6.5220e-11 2.6957e-04 - 2 transp 10 9.5 241200 47 6.02415 14.3695 1.0113e-12 7.8988e-08 1.9086e-08 1.5585e-07 6.7500e+01 7.1941e-10 5.4292e-11 2.6945e-04 - 2 transp 10 9.5 244800 48 6.01999 14.3737 8.4110e-13 6.5277e-08 1.6027e-08 1.5485e-07 6.8500e+01 7.2315e-10 4.5082e-11 2.6926e-04 - 2 transp 10 9.5 248400 49 6.01648 14.3772 6.9760e-13 5.3842e-08 1.3400e-08 1.5400e-07 6.9500e+01 7.2648e-10 3.7348e-11 2.6901e-04 - 2 transp 10 9.5 252000 50 6.01355 14.3801 5.7705e-13 4.4330e-08 1.1160e-08 1.5328e-07 7.0500e+01 7.2947e-10 3.0873e-11 2.6870e-04 - 2 transp 10 9.5 255600 51 6.01111 14.3826 4.7615e-13 3.6437e-08 9.2604e-09 1.5268e-07 7.1500e+01 7.3215e-10 2.5469e-11 2.6836e-04 - 2 transp 10 9.5 259200 52 6.00908 14.3846 3.9198e-13 2.9901e-08 7.6592e-09 1.5220e-07 7.2500e+01 7.3458e-10 2.0972e-11 2.6798e-04 - 2 transp 10 9.5 262800 53 6.00741 14.3863 3.2200e-13 2.4501e-08 6.3161e-09 1.5182e-07 7.3500e+01 7.3678e-10 1.7238e-11 2.6756e-04 - 2 transp 10 9.5 266400 54 6.00603 14.3877 2.6398e-13 2.0046e-08 5.1944e-09 1.5152e-07 7.4500e+01 7.3880e-10 1.4145e-11 2.6713e-04 - 2 transp 10 9.5 270000 55 6.0049 14.3888 2.1600e-13 1.6379e-08 4.2615e-09 1.5130e-07 7.5500e+01 7.4066e-10 1.1589e-11 2.6667e-04 + 1 transp 10 9.5 0 0 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 5.0000e-001 0.0000e+000 0.0000e+000 0.0000e+000 + 1 transp 10 9.5 3600 1 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 1.5000e+000 0.0000e+000 0.0000e+000 1.3572e-004 + 1 transp 10 9.5 7200 2 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.5000e+000 0.0000e+000 0.0000e+000 1.3544e-004 + 1 transp 10 9.5 10800 3 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.5000e+000 0.0000e+000 0.0000e+000 1.3515e-004 + 1 transp 10 9.5 14400 4 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 4.5000e+000 0.0000e+000 0.0000e+000 1.3487e-004 + 1 transp 10 9.5 18000 5 6 14.3937 4.1637e-017 4.8355e-019 8.3076e-013 2.3172e-014 5.5000e+000 6.1781e-018 1.4377e-022 1.3459e-004 + 1 transp 10 9.5 21600 6 6.00019 14.3935 5.3587e-015 7.6672e-015 1.0687e-010 2.8548e-012 6.5000e+000 1.0994e-015 2.6066e-018 1.3431e-004 + 1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-013 3.4338e-012 2.1803e-009 6.2065e-011 7.5000e+000 2.2731e-014 9.7754e-016 1.3406e-004 + 1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-013 1.8088e-010 1.6028e-008 4.1366e-010 8.5000e+000 1.5703e-013 4.8045e-014 1.3399e-004 + 1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-012 1.9561e-009 5.6030e-008 1.0331e-009 9.5000e+000 4.8525e-013 5.5433e-013 1.3445e-004 + 1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-012 8.0004e-009 1.1153e-007 1.6551e-009 1.0500e+001 9.8421e-013 2.4608e-012 1.3556e-004 + 1 transp 10 9.5 39600 11 6.30614 14.0851 1.5152e-011 2.0272e-008 1.4940e-007 2.6695e-009 1.1500e+001 1.7623e-012 6.7849e-012 1.3707e-004 + 1 transp 10 9.5 43200 12 6.35376 14.0371 1.9799e-011 4.1065e-008 1.7494e-007 4.1384e-009 1.2500e+001 2.9364e-012 1.4662e-011 1.3886e-004 + 1 transp 10 9.5 46800 13 6.3909 13.9998 2.3996e-011 7.2616e-008 1.9464e-007 6.0380e-009 1.3500e+001 4.6059e-012 2.7261e-011 1.4085e-004 + 1 transp 10 9.5 50400 14 6.4217 13.9688 2.7923e-011 1.1683e-007 2.1099e-007 8.3484e-009 1.4500e+001 6.8561e-012 4.5675e-011 1.4301e-004 + 1 transp 10 9.5 54000 15 6.44804 13.9423 3.1619e-011 1.7515e-007 2.2486e-007 1.1052e-008 1.5500e+001 9.7615e-012 7.0827e-011 1.4533e-004 + 1 transp 10 9.5 57600 16 6.47097 13.9193 3.5087e-011 2.4844e-007 2.3669e-007 1.4128e-008 1.6500e+001 1.3385e-011 1.0340e-010 1.4778e-004 + 1 transp 10 9.5 61200 17 6.49117 13.8989 3.8321e-011 3.3699e-007 2.4675e-007 1.7546e-008 1.7500e+001 1.7779e-011 1.4381e-010 1.5036e-004 + 1 transp 10 9.5 64800 18 6.50914 13.8808 4.1316e-011 4.4051e-007 2.5526e-007 2.1274e-008 1.8500e+001 2.2982e-011 1.9215e-010 1.5306e-004 + 1 transp 10 9.5 68400 19 6.52519 13.8647 4.4065e-011 5.5820e-007 2.6236e-007 2.5276e-008 1.9500e+001 2.9022e-011 2.4826e-010 1.5586e-004 + 1 transp 10 9.5 72000 20 6.53959 13.8502 4.6562e-011 6.8880e-007 2.6819e-007 2.9517e-008 2.0500e+001 3.5915e-011 3.1170e-010 1.5876e-004 + 2 transp 10 9.5 72000 0 6.53959 13.8502 4.6562e-011 6.8880e-007 2.6819e-007 2.9517e-008 2.0500e+001 0.0000e+000 0.0000e+000 0.0000e+000 + 2 transp 10 9.5 75600 1 6.55254 13.8371 4.8804e-011 8.3068e-007 2.7284e-007 3.3961e-008 2.1500e+001 4.3669e-011 3.8179e-010 1.6174e-004 + 2 transp 10 9.5 79200 2 6.56419 13.8254 5.0791e-011 9.8198e-007 2.7644e-007 3.8576e-008 2.2500e+001 5.2280e-011 4.5769e-010 1.6481e-004 + 2 transp 10 9.5 82800 3 6.57469 13.8148 5.2526e-011 1.1406e-006 2.7905e-007 4.3329e-008 2.3500e+001 6.1739e-011 5.3842e-010 1.6796e-004 + 2 transp 10 9.5 86400 4 6.58413 13.8053 5.4012e-011 1.3046e-006 2.8077e-007 4.8193e-008 2.4500e+001 7.2027e-011 6.2293e-010 1.7117e-004 + 2 transp 10 9.5 90000 5 6.59263 13.7967 5.5256e-011 1.4717e-006 2.8168e-007 5.3142e-008 2.5500e+001 8.3123e-011 7.1013e-010 1.7444e-004 + 2 transp 10 9.5 93600 6 6.60028 13.789 5.6269e-011 1.6400e-006 2.8183e-007 5.8153e-008 2.6500e+001 9.4998e-011 7.9893e-010 1.7778e-004 + 2 transp 10 9.5 97200 7 6.60754 13.7817 5.7056e-011 1.8075e-006 2.8103e-007 6.3208e-008 2.7500e+001 1.0762e-010 8.8826e-010 1.8116e-004 + 2 transp 10 9.5 100800 8 6.61795 13.7713 5.7637e-011 1.9718e-006 2.7717e-007 6.8258e-008 2.8500e+001 1.2096e-010 9.7697e-010 1.8457e-004 + 2 transp 10 9.5 104400 9 6.64212 13.7473 5.8212e-011 2.1299e-006 2.6478e-007 7.3002e-008 2.9500e+001 1.3490e-010 1.0636e-009 1.8791e-004 + 2 transp 10 9.5 108000 10 6.6795 13.7103 5.8949e-011 2.2783e-006 2.4602e-007 7.7114e-008 3.0500e+001 1.4924e-010 1.1465e-009 1.9109e-004 + 2 transp 10 9.5 111600 11 6.69156 13.6985 5.8746e-011 2.4117e-006 2.3846e-007 8.1911e-008 3.1500e+001 1.6415e-010 1.2236e-009 1.9424e-004 + 2 transp 10 9.5 115200 12 6.68638 13.7039 5.7684e-011 2.5260e-006 2.3696e-007 8.7374e-008 3.2500e+001 1.7978e-010 1.2925e-009 1.9741e-004 + 2 transp 10 9.5 118800 13 6.67462 13.7157 5.6097e-011 2.6183e-006 2.3676e-007 9.3127e-008 3.3500e+001 1.9616e-010 1.3514e-009 2.0062e-004 + 2 transp 10 9.5 122400 14 6.66009 13.7304 5.4144e-011 2.6860e-006 2.3630e-007 9.8982e-008 3.4500e+001 2.1330e-010 1.3987e-009 2.0387e-004 + 2 transp 10 9.5 126000 15 6.64373 13.7469 5.1900e-011 2.7276e-006 2.3520e-007 1.0486e-007 3.5500e+001 2.3114e-010 1.4332e-009 2.0716e-004 + 2 transp 10 9.5 129600 16 6.62579 13.7649 4.9419e-011 2.7424e-006 2.3341e-007 1.1072e-007 3.6500e+001 2.4964e-010 1.4540e-009 2.1047e-004 + 2 transp 10 9.5 133200 17 6.60638 13.7845 4.6754e-011 2.7304e-006 2.3091e-007 1.1652e-007 3.7500e+001 2.6875e-010 1.4608e-009 2.1379e-004 + 2 transp 10 9.5 136800 18 6.58562 13.8054 4.3956e-011 2.6927e-006 2.2772e-007 1.2223e-007 3.8500e+001 2.8841e-010 1.4537e-009 2.1712e-004 + 2 transp 10 9.5 140400 19 6.56361 13.8275 4.1075e-011 2.6309e-006 2.2386e-007 1.2780e-007 3.9500e+001 3.0854e-010 1.4333e-009 2.2044e-004 + 2 transp 10 9.5 144000 20 6.54047 13.8508 3.8158e-011 2.5474e-006 2.1934e-007 1.3320e-007 4.0500e+001 3.2906e-010 1.4004e-009 2.2375e-004 + 2 transp 10 9.5 147600 21 6.51631 13.8751 3.5247e-011 2.4449e-006 2.1419e-007 1.3841e-007 4.1500e+001 3.4990e-010 1.3562e-009 2.2702e-004 + 2 transp 10 9.5 151200 22 6.49127 13.9003 3.2379e-011 2.3266e-006 2.0845e-007 1.4337e-007 4.2500e+001 3.7097e-010 1.3021e-009 2.3026e-004 + 2 transp 10 9.5 154800 23 6.46547 13.9262 2.9588e-011 2.1956e-006 2.0213e-007 1.4806e-007 4.3500e+001 3.9217e-010 1.2398e-009 2.3344e-004 + 2 transp 10 9.5 158400 24 6.43907 13.9527 2.6899e-011 2.0552e-006 1.9529e-007 1.5245e-007 4.4500e+001 4.1340e-010 1.1710e-009 2.3656e-004 + 2 transp 10 9.5 162000 25 6.41223 13.9797 2.4336e-011 1.9087e-006 1.8794e-007 1.5649e-007 4.5500e+001 4.3456e-010 1.0972e-009 2.3959e-004 + 2 transp 10 9.5 165600 26 6.38512 14.0069 2.1913e-011 1.7589e-006 1.8013e-007 1.6016e-007 4.6500e+001 4.5554e-010 1.0202e-009 2.4253e-004 + 2 transp 10 9.5 169200 27 6.35794 14.0343 1.9643e-011 1.6088e-006 1.7189e-007 1.6342e-007 4.7500e+001 4.7623e-010 9.4150e-010 2.4537e-004 + 2 transp 10 9.5 172800 28 6.33089 14.0614 1.7532e-011 1.4607e-006 1.6329e-007 1.6624e-007 4.8500e+001 4.9652e-010 8.6254e-010 2.4809e-004 + 2 transp 10 9.5 176400 29 6.30416 14.0883 1.5584e-011 1.3168e-006 1.5436e-007 1.6859e-007 4.9500e+001 5.1630e-010 7.8460e-010 2.5068e-004 + 2 transp 10 9.5 180000 30 6.27797 14.1146 1.3798e-011 1.1788e-006 1.4516e-007 1.7047e-007 5.0500e+001 5.3545e-010 7.0877e-010 2.5312e-004 + 2 transp 10 9.5 183600 31 6.25252 14.1402 1.2170e-011 1.0482e-006 1.3576e-007 1.7185e-007 5.1500e+001 5.5388e-010 6.3597e-010 2.5541e-004 + 2 transp 10 9.5 187200 32 6.228 14.1648 1.0695e-011 9.2591e-007 1.2623e-007 1.7274e-007 5.2500e+001 5.7148e-010 5.6693e-010 2.5754e-004 + 2 transp 10 9.5 190800 33 6.20459 14.1883 9.3648e-012 8.1273e-007 1.1666e-007 1.7316e-007 5.3500e+001 5.8818e-010 5.0219e-010 2.5949e-004 + 2 transp 10 9.5 194400 34 6.18244 14.2105 8.1717e-012 7.0904e-007 1.0712e-007 1.7312e-007 5.4500e+001 6.0391e-010 4.4212e-010 2.6127e-004 + 2 transp 10 9.5 198000 35 6.16167 14.2314 7.1059e-012 6.1497e-007 9.7713e-008 1.7268e-007 5.5500e+001 6.1861e-010 3.8695e-010 2.6286e-004 + 2 transp 10 9.5 201600 36 6.14237 14.2508 6.1578e-012 5.3042e-007 8.8524e-008 1.7187e-007 5.6500e+001 6.3226e-010 3.3676e-010 2.6427e-004 + 2 transp 10 9.5 205200 37 6.12459 14.2686 5.3178e-012 4.5509e-007 7.9641e-008 1.7075e-007 5.7500e+001 6.4483e-010 2.9149e-010 2.6550e-004 + 2 transp 10 9.5 208800 38 6.10837 14.2849 4.5763e-012 3.8853e-007 7.1145e-008 1.6940e-007 5.8500e+001 6.5634e-010 2.5101e-010 2.6655e-004 + 2 transp 10 9.5 212400 39 6.09369 14.2996 3.9244e-012 3.3017e-007 6.3107e-008 1.6787e-007 5.9500e+001 6.6679e-010 2.1511e-010 2.6742e-004 + 2 transp 10 9.5 216000 40 6.08053 14.3129 3.3534e-012 2.7937e-007 5.5584e-008 1.6623e-007 6.0500e+001 6.7624e-010 1.8349e-010 2.6813e-004 + 2 transp 10 9.5 219600 41 6.06883 14.3246 2.8552e-012 2.3545e-007 4.8619e-008 1.6454e-007 6.1500e+001 6.8474e-010 1.5585e-010 2.6869e-004 + 2 transp 10 9.5 223200 42 6.05851 14.335 2.4224e-012 1.9772e-007 4.2241e-008 1.6286e-007 6.2500e+001 6.9233e-010 1.3184e-010 2.6910e-004 + 2 transp 10 9.5 226800 43 6.04948 14.3441 2.0479e-012 1.6548e-007 3.6461e-008 1.6123e-007 6.3500e+001 6.9911e-010 1.1112e-010 2.6938e-004 + 2 transp 10 9.5 230400 44 6.04163 14.3519 1.7253e-012 1.3809e-007 3.1277e-008 1.5969e-007 6.4500e+001 7.0513e-010 9.3326e-011 2.6955e-004 + 2 transp 10 9.5 234000 45 6.03487 14.3587 1.4485e-012 1.1491e-007 2.6672e-008 1.5827e-007 6.5500e+001 7.1047e-010 7.8132e-011 2.6960e-004 + 2 transp 10 9.5 237600 46 6.02908 14.3645 1.2122e-012 9.5378e-008 2.2620e-008 1.5699e-007 6.6500e+001 7.1521e-010 6.5220e-011 2.6957e-004 + 2 transp 10 9.5 241200 47 6.02415 14.3695 1.0113e-012 7.8988e-008 1.9086e-008 1.5585e-007 6.7500e+001 7.1941e-010 5.4292e-011 2.6945e-004 + 2 transp 10 9.5 244800 48 6.01999 14.3737 8.4110e-013 6.5277e-008 1.6027e-008 1.5485e-007 6.8500e+001 7.2315e-010 4.5082e-011 2.6926e-004 + 2 transp 10 9.5 248400 49 6.01648 14.3772 6.9760e-013 5.3842e-008 1.3400e-008 1.5400e-007 6.9500e+001 7.2648e-010 3.7348e-011 2.6901e-004 + 2 transp 10 9.5 252000 50 6.01355 14.3801 5.7705e-013 4.4330e-008 1.1160e-008 1.5328e-007 7.0500e+001 7.2947e-010 3.0873e-011 2.6870e-004 + 2 transp 10 9.5 255600 51 6.01111 14.3826 4.7615e-013 3.6437e-008 9.2604e-009 1.5268e-007 7.1500e+001 7.3215e-010 2.5469e-011 2.6836e-004 + 2 transp 10 9.5 259200 52 6.00908 14.3846 3.9198e-013 2.9901e-008 7.6592e-009 1.5220e-007 7.2500e+001 7.3458e-010 2.0972e-011 2.6798e-004 + 2 transp 10 9.5 262800 53 6.00741 14.3863 3.2200e-013 2.4501e-008 6.3161e-009 1.5182e-007 7.3500e+001 7.3678e-010 1.7238e-011 2.6756e-004 + 2 transp 10 9.5 266400 54 6.00603 14.3877 2.6398e-013 2.0046e-008 5.1944e-009 1.5152e-007 7.4500e+001 7.3880e-010 1.4145e-011 2.6713e-004 + 2 transp 10 9.5 270000 55 6.0049 14.3888 2.1600e-013 1.6379e-008 4.2615e-009 1.5130e-007 7.5500e+001 7.4066e-010 1.1589e-011 2.6667e-004 + 3 transp 20 9.75 0 0 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.5000e-001 0.0000e+000 0.0000e+000 0.0000e+000 + 3 transp 20 9.75 3600 2 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 1.2500e+000 0.0000e+000 0.0000e+000 1.3572e-004 + 3 transp 20 9.75 7200 4 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.2500e+000 0.0000e+000 0.0000e+000 1.3544e-004 + 3 transp 20 9.75 10800 6 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.2500e+000 0.0000e+000 0.0000e+000 1.3515e-004 + 3 transp 20 9.75 14400 8 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 4.2500e+000 0.0000e+000 0.0000e+000 1.3487e-004 + 3 transp 20 9.75 18000 10 6 14.3937 1.5238e-020 5.3049e-026 3.0403e-016 6.9464e-018 5.2500e+000 6.1742e-022 4.9718e-030 1.3459e-004 + 3 transp 20 9.75 21600 12 6.00001 14.3937 1.5975e-016 4.1405e-018 3.1874e-012 5.1715e-014 6.2500e+000 6.9697e-018 4.6156e-022 1.3431e-004 + 3 transp 20 9.75 25200 14 6.00099 14.3927 2.2502e-014 7.4018e-014 4.4795e-010 6.5633e-012 7.2500e+000 1.1424e-015 1.0363e-017 1.3404e-004 + 3 transp 20 9.75 28800 16 6.0195 14.3741 4.3142e-013 2.8750e-011 8.2301e-009 1.3296e-010 8.2500e+000 2.6874e-014 4.0925e-015 1.3383e-004 + 3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-012 6.9410e-010 4.1215e-008 5.3477e-010 9.2500e+000 1.5046e-013 1.1367e-013 1.3395e-004 + 3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-012 3.8106e-009 9.2952e-008 1.0126e-009 1.0250e+001 4.0151e-013 7.6561e-013 1.3465e-004 + 3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-011 1.1318e-008 1.3563e-007 1.7217e-009 1.1250e+001 8.1923e-013 2.6789e-012 1.3586e-004 + 3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-011 2.5308e-008 1.6402e-007 2.8233e-009 1.2250e+001 1.4964e-012 6.7447e-012 1.3740e-004 + 3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-011 4.8085e-008 1.8503e-007 4.3370e-009 1.3250e+001 2.5327e-012 1.4004e-011 1.3918e-004 + 3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-011 8.1880e-008 2.0233e-007 6.2593e-009 1.4250e+001 4.0203e-012 2.5577e-011 1.4114e-004 + 3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-011 1.2863e-007 2.1712e-007 8.5892e-009 1.5250e+001 6.0449e-012 4.2563e-011 1.4326e-004 + 3 transp 20 9.75 57600 32 6.46311 13.9271 3.3464e-011 1.8983e-007 2.2986e-007 1.1319e-008 1.6250e+001 8.6853e-012 6.5952e-011 1.4553e-004 + 3 transp 20 9.75 61200 34 6.48462 13.9055 3.6842e-011 2.6645e-007 2.4084e-007 1.4430e-008 1.7250e+001 1.2011e-011 9.6546e-011 1.4793e-004 + 3 transp 20 9.75 64800 36 6.50373 13.8863 4.0006e-011 3.5884e-007 2.5026e-007 1.7897e-008 1.8250e+001 1.6082e-011 1.3490e-010 1.5046e-004 + 3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-011 4.6679e-007 2.5828e-007 2.1688e-008 1.9250e+001 2.0945e-011 1.8130e-010 1.5310e-004 + 3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-011 5.8950e-007 2.6500e-007 2.5768e-008 2.0250e+001 2.6637e-011 2.3572e-010 1.5584e-004 + 4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-011 5.8950e-007 2.6500e-007 2.5768e-008 2.0250e+001 0.0000e+000 0.0000e+000 0.0000e+000 + 4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-011 7.2569e-007 2.7053e-007 3.0100e-008 2.1250e+001 3.3181e-011 2.9788e-010 1.5869e-004 + 4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-011 8.7369e-007 2.7496e-007 3.4649e-008 2.2250e+001 4.0590e-011 3.6721e-010 1.6162e-004 + 4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-011 1.0315e-006 2.7837e-007 3.9378e-008 2.3250e+001 4.8869e-011 4.4295e-010 1.6463e-004 + 4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-011 1.1969e-006 2.8083e-007 4.4255e-008 2.4250e+001 5.8011e-011 5.2415e-010 1.6773e-004 + 4 transp 20 9.75 90000 10 6.5927 13.7967 5.5412e-011 1.3677e-006 2.8242e-007 4.9249e-008 2.5250e+001 6.8003e-011 6.0975e-010 1.7089e-004 + 4 transp 20 9.75 93600 12 6.60083 13.7885 5.6614e-011 1.5416e-006 2.8320e-007 5.4332e-008 2.6250e+001 7.8824e-011 6.9861e-010 1.7412e-004 + 4 transp 20 9.75 97200 14 6.60819 13.7811 5.7579e-011 1.7164e-006 2.8319e-007 5.9478e-008 2.7250e+001 9.0448e-011 7.8957e-010 1.7741e-004 + 4 transp 20 9.75 100800 16 6.61729 13.7719 5.8329e-011 1.8898e-006 2.8092e-007 6.4646e-008 2.8250e+001 1.0284e-010 8.8146e-010 1.8074e-004 + 4 transp 20 9.75 104400 18 6.63937 13.75 5.9056e-011 2.0592e-006 2.7033e-007 6.9572e-008 2.9250e+001 1.1593e-010 9.7301e-010 1.8406e-004 + 4 transp 20 9.75 108000 20 6.67423 13.7155 5.9914e-011 2.2213e-006 2.5310e-007 7.3975e-008 3.0250e+001 1.2955e-010 1.0628e-009 1.8727e-004 + 4 transp 20 9.75 111600 22 6.69436 13.6956 6.0179e-011 2.3715e-006 2.4271e-007 7.8630e-008 3.1250e+001 1.4366e-010 1.1489e-009 1.9039e-004 + 4 transp 20 9.75 115200 24 6.69321 13.697 5.9460e-011 2.5051e-006 2.4044e-007 8.4061e-008 3.2250e+001 1.5844e-010 1.2293e-009 1.9351e-004 + 4 transp 20 9.75 118800 26 6.68242 13.7079 5.8084e-011 2.6182e-006 2.4079e-007 8.9940e-008 3.3250e+001 1.7400e-010 1.3019e-009 1.9668e-004 + 4 transp 20 9.75 122400 28 6.6682 13.7222 5.6285e-011 2.7080e-006 2.4110e-007 9.5995e-008 3.4250e+001 1.9036e-010 1.3646e-009 1.9991e-004 + 4 transp 20 9.75 126000 30 6.65201 13.7385 5.4150e-011 2.7717e-006 2.4076e-007 1.0213e-007 3.5250e+001 2.0749e-010 1.4157e-009 2.0318e-004 + 4 transp 20 9.75 129600 32 6.63414 13.7565 5.1734e-011 2.8078e-006 2.3968e-007 1.0829e-007 3.6250e+001 2.2538e-010 1.4540e-009 2.0649e-004 + 4 transp 20 9.75 133200 34 6.6147 13.7761 4.9089e-011 2.8156e-006 2.3784e-007 1.1444e-007 3.7250e+001 2.4397e-010 1.4782e-009 2.0984e-004 + 4 transp 20 9.75 136800 36 6.59379 13.7972 4.6268e-011 2.7951e-006 2.3522e-007 1.2054e-007 3.8250e+001 2.6322e-010 1.4881e-009 2.1320e-004 + 4 transp 20 9.75 140400 38 6.57153 13.8196 4.3324e-011 2.7475e-006 2.3185e-007 1.2653e-007 3.9250e+001 2.8306e-010 1.4833e-009 2.1658e-004 + 4 transp 20 9.75 144000 40 6.54802 13.8432 4.0310e-011 2.6746e-006 2.2771e-007 1.3239e-007 4.0250e+001 3.0343e-010 1.4644e-009 2.1995e-004 + 4 transp 20 9.75 147600 42 6.52337 13.868 3.7273e-011 2.5790e-006 2.2285e-007 1.3806e-007 4.1250e+001 3.2424e-010 1.4320e-009 2.2331e-004 + 4 transp 20 9.75 151200 44 6.49771 13.8938 3.4256e-011 2.4638e-006 2.1728e-007 1.4350e-007 4.2250e+001 3.4543e-010 1.3874e-009 2.2665e-004 + 4 transp 20 9.75 154800 46 6.47118 13.9205 3.1300e-011 2.3322e-006 2.1104e-007 1.4867e-007 4.3250e+001 3.6688e-010 1.3320e-009 2.2994e-004 + 4 transp 20 9.75 158400 48 6.44394 13.9479 2.8437e-011 2.1880e-006 2.0415e-007 1.5352e-007 4.4250e+001 3.8850e-010 1.2674e-009 2.3319e-004 + 4 transp 20 9.75 162000 50 6.41614 13.9758 2.5695e-011 2.0348e-006 1.9666e-007 1.5801e-007 4.5250e+001 4.1019e-010 1.1955e-009 2.3636e-004 + 4 transp 20 9.75 165600 52 6.38799 14.0041 2.3095e-011 1.8760e-006 1.8860e-007 1.6208e-007 4.6250e+001 4.3182e-010 1.1179e-009 2.3946e-004 + 4 transp 20 9.75 169200 54 6.35969 14.0325 2.0653e-011 1.7151e-006 1.8001e-007 1.6570e-007 4.7250e+001 4.5328e-010 1.0367e-009 2.4246e-004 + 4 transp 20 9.75 172800 56 6.33146 14.0609 1.8380e-011 1.5551e-006 1.7095e-007 1.6882e-007 4.8250e+001 4.7444e-010 9.5339e-010 2.4534e-004 + 4 transp 20 9.75 176400 58 6.30355 14.0889 1.6280e-011 1.3985e-006 1.6148e-007 1.7140e-007 4.9250e+001 4.9517e-010 8.6976e-010 2.4810e-004 + 4 transp 20 9.75 180000 60 6.27619 14.1164 1.4356e-011 1.2478e-006 1.5165e-007 1.7343e-007 5.0250e+001 5.1535e-010 7.8721e-010 2.5073e-004 + 4 transp 20 9.75 183600 62 6.24962 14.1431 1.2605e-011 1.1048e-006 1.4156e-007 1.7487e-007 5.1250e+001 5.3485e-010 7.0701e-010 2.5319e-004 + 4 transp 20 9.75 187200 64 6.22407 14.1687 1.1022e-011 9.7077e-007 1.3127e-007 1.7574e-007 5.2250e+001 5.5355e-010 6.3021e-010 2.5549e-004 + 4 transp 20 9.75 190800 66 6.19973 14.1932 9.5976e-012 8.4680e-007 1.2090e-007 1.7604e-007 5.3250e+001 5.7134e-010 5.5765e-010 2.5761e-004 + 4 transp 20 9.75 194400 68 6.17678 14.2162 8.3242e-012 7.3347e-007 1.1055e-007 1.7581e-007 5.4250e+001 5.8813e-010 4.8993e-010 2.5955e-004 + 4 transp 20 9.75 198000 70 6.15536 14.2377 7.1909e-012 6.3103e-007 1.0033e-007 1.7509e-007 5.5250e+001 6.0384e-010 4.2747e-010 2.6129e-004 + 4 transp 20 9.75 201600 72 6.13556 14.2576 6.1871e-012 5.3940e-007 9.0349e-008 1.7395e-007 5.6250e+001 6.1843e-010 3.7051e-010 2.6284e-004 + 4 transp 20 9.75 205200 74 6.11746 14.2758 5.3019e-012 4.5826e-007 8.0718e-008 1.7246e-007 5.7250e+001 6.3185e-010 3.1909e-010 2.6418e-004 + 4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-012 3.8709e-007 7.1536e-008 1.7070e-007 5.8250e+001 6.4410e-010 2.7315e-010 2.6534e-004 + 4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-012 3.2523e-007 6.2889e-008 1.6875e-007 5.9250e+001 6.5521e-010 2.3247e-010 2.6630e-004 + 4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-012 2.7189e-007 5.4844e-008 1.6671e-007 6.0250e+001 6.6519e-010 1.9677e-010 2.6709e-004 + 4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-012 2.2626e-007 4.7452e-008 1.6463e-007 6.1250e+001 6.7412e-010 1.6570e-010 2.6770e-004 + 4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-012 1.8750e-007 4.0743e-008 1.6260e-007 6.2250e+001 6.8205e-010 1.3887e-010 2.6816e-004 + 4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-012 1.5479e-007 3.4723e-008 1.6067e-007 6.3250e+001 6.8906e-010 1.1587e-010 2.6847e-004 + 4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-012 1.2734e-007 2.9385e-008 1.5887e-007 6.4250e+001 6.9524e-010 9.6273e-011 2.6865e-004 + 4 transp 20 9.75 234000 90 6.02949 14.3641 1.3251e-012 1.0442e-007 2.4703e-008 1.5724e-007 6.5250e+001 7.0068e-010 7.9687e-011 2.6872e-004 + 4 transp 20 9.75 237600 92 6.02419 14.3694 1.0936e-012 8.5385e-008 2.0638e-008 1.5578e-007 6.6250e+001 7.0546e-010 6.5726e-011 2.6869e-004 + 4 transp 20 9.75 241200 94 6.01975 14.3739 8.9916e-013 6.9632e-008 1.7143e-008 1.5452e-007 6.7250e+001 7.0967e-010 5.4034e-011 2.6856e-004 + 4 transp 20 9.75 244800 96 6.01606 14.3776 7.3665e-013 5.6647e-008 1.4164e-008 1.5343e-007 6.8250e+001 7.1338e-010 4.4288e-011 2.6837e-004 + 4 transp 20 9.75 248400 98 6.01301 14.3807 6.0148e-013 4.5978e-008 1.1647e-008 1.5252e-007 6.9250e+001 7.1667e-010 3.6198e-011 2.6811e-004 + 4 transp 20 9.75 252000 100 6.0105 14.3832 4.8955e-013 3.7239e-008 9.5346e-009 1.5177e-007 7.0250e+001 7.1959e-010 2.9508e-011 2.6779e-004 + 4 transp 20 9.75 255600 102 6.00844 14.3853 3.9728e-013 3.0100e-008 7.7742e-009 1.5117e-007 7.1250e+001 7.2221e-010 2.3996e-011 2.6744e-004 + 4 transp 20 9.75 259200 104 6.00677 14.3869 3.2151e-013 2.4282e-008 6.3157e-009 1.5069e-007 7.2250e+001 7.2457e-010 1.9469e-011 2.6704e-004 + 4 transp 20 9.75 262800 106 6.00542 14.3883 2.5952e-013 1.9553e-008 5.1139e-009 1.5033e-007 7.3250e+001 7.2672e-010 1.5761e-011 2.6662e-004 + 4 transp 20 9.75 266400 108 6.00432 14.3894 2.0897e-013 1.5716e-008 4.1282e-009 1.5006e-007 7.4250e+001 7.2869e-010 1.2733e-011 2.6617e-004 + 4 transp 20 9.75 270000 110 6.00344 14.3903 1.6789e-013 1.2610e-008 3.3234e-009 1.4987e-007 7.5250e+001 7.3050e-010 1.0267e-011 2.6570e-004 diff --git a/ex16.out b/ex16.out index 8ea0d22e..169fdb4d 100644 --- a/ex16.out +++ b/ex16.out @@ -65,14 +65,14 @@ Initial solution 1. Elements Molality Moles - Alkalinity 3.280e-04 3.280e-04 - Ca 7.800e-05 7.800e-05 - Cl 1.400e-05 1.400e-05 - K 2.800e-05 2.800e-05 - Mg 2.900e-05 2.900e-05 - Na 1.340e-04 1.340e-04 - S(6) 1.000e-05 1.000e-05 - Si 2.730e-04 2.730e-04 + Alkalinity 3.280e-004 3.280e-004 + Ca 7.800e-005 7.800e-005 + Cl 1.400e-005 1.400e-005 + K 2.800e-005 2.800e-005 + Mg 2.900e-005 2.900e-005 + Na 1.340e-004 1.340e-004 + S(6) 1.000e-005 1.000e-005 + Si 2.730e-004 2.730e-004 ----------------------------Description of solution---------------------------- @@ -81,76 +81,76 @@ Initial solution 1. Specific Conductance (uS/cm, 25 oC) = 37 Density (g/cm3) = 0.99707 Activity of water = 1.000 - Ionic strength = 4.851e-04 - Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 7.825e-04 - Total CO2 (mol/kg) = 7.825e-04 + Ionic strength = 4.851e-004 + Mass of water (kg) = 1.000e+000 + Total carbon (mol/kg) = 7.825e-004 + Total CO2 (mol/kg) = 7.825e-004 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.400e-05 + Electrical balance (eq) = 1.400e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90 Iterations = 7 - Total H = 1.110139e+02 - Total O = 5.550924e+01 + Total H = 1.110139e+002 + Total O = 5.550924e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 6.464e-07 6.310e-07 -6.189 -6.200 -0.011 - OH- 1.627e-08 1.587e-08 -7.789 -7.800 -0.011 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C(4) 7.825e-04 - CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 - HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 - CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 - MgHCO3+ 1.003e-07 9.783e-08 -6.999 -7.010 -0.011 - CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 - NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 - CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 - MgCO3 5.929e-10 5.930e-10 -9.227 -9.227 0.000 - NaCO3- 5.935e-11 5.788e-11 -10.227 -10.237 -0.011 -Ca 7.800e-05 - Ca+2 7.758e-05 7.023e-05 -4.110 -4.153 -0.043 - CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 - CaSO4 1.244e-07 1.245e-07 -6.905 -6.905 0.000 - CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 - CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 - CaHSO4+ 4.717e-13 4.600e-13 -12.326 -12.337 -0.011 -Cl 1.400e-05 - Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 -H(0) 5.636e-24 - H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 -K 2.800e-05 - K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 - KSO4- 1.747e-09 1.704e-09 -8.758 -8.769 -0.011 - KOH 1.500e-13 1.500e-13 -12.824 -12.824 0.000 -Mg 2.900e-05 - Mg+2 2.885e-05 2.612e-05 -4.540 -4.583 -0.043 - MgHCO3+ 1.003e-07 9.783e-08 -6.999 -7.010 -0.011 - MgSO4 5.438e-08 5.439e-08 -7.265 -7.264 0.000 - MgCO3 5.929e-10 5.930e-10 -9.227 -9.227 0.000 - MgOH+ 1.541e-10 1.503e-10 -9.812 -9.823 -0.011 -Na 1.340e-04 - Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011 - NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 - NaSO4- 5.964e-09 5.816e-09 -8.224 -8.235 -0.011 - NaCO3- 5.935e-11 5.788e-11 -10.227 -10.237 -0.011 - NaOH 1.368e-12 1.368e-12 -11.864 -11.864 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 -S(6) 1.000e-05 - SO4-2 9.813e-06 8.882e-06 -5.008 -5.052 -0.043 - CaSO4 1.244e-07 1.245e-07 -6.905 -6.905 0.000 - MgSO4 5.438e-08 5.439e-08 -7.265 -7.264 0.000 - NaSO4- 5.964e-09 5.816e-09 -8.224 -8.235 -0.011 - KSO4- 1.747e-09 1.704e-09 -8.758 -8.769 -0.011 - HSO4- 5.587e-10 5.448e-10 -9.253 -9.264 -0.011 - CaHSO4+ 4.717e-13 4.600e-13 -12.326 -12.337 -0.011 -Si 2.730e-04 - H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 - H3SiO4- 6.541e-08 6.379e-08 -7.184 -7.195 -0.011 - H2SiO4-2 7.604e-15 6.877e-15 -14.119 -14.163 -0.044 + H+ 6.464e-007 6.310e-007 -6.189 -6.200 -0.011 + OH- 1.627e-008 1.587e-008 -7.789 -7.800 -0.011 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +C(4) 7.825e-004 + CO2 4.540e-004 4.540e-004 -3.343 -3.343 0.000 + HCO3- 3.281e-004 3.200e-004 -3.484 -3.495 -0.011 + CaHCO3+ 2.940e-007 2.868e-007 -6.532 -6.542 -0.011 + MgHCO3+ 1.003e-007 9.783e-008 -6.999 -7.010 -0.011 + CO3-2 2.628e-008 2.379e-008 -7.580 -7.624 -0.043 + NaHCO3 2.351e-008 2.352e-008 -7.629 -7.629 0.000 + CaCO3 2.806e-009 2.807e-009 -8.552 -8.552 0.000 + MgCO3 5.929e-010 5.930e-010 -9.227 -9.227 0.000 + NaCO3- 5.935e-011 5.788e-011 -10.227 -10.237 -0.011 +Ca 7.800e-005 + Ca+2 7.758e-005 7.023e-005 -4.110 -4.153 -0.043 + CaHCO3+ 2.940e-007 2.868e-007 -6.532 -6.542 -0.011 + CaSO4 1.244e-007 1.245e-007 -6.905 -6.905 0.000 + CaCO3 2.806e-009 2.807e-009 -8.552 -8.552 0.000 + CaOH+ 1.894e-011 1.847e-011 -10.723 -10.733 -0.011 + CaHSO4+ 4.717e-013 4.600e-013 -12.326 -12.337 -0.011 +Cl 1.400e-005 + Cl- 1.400e-005 1.365e-005 -4.854 -4.865 -0.011 +H(0) 5.636e-024 + H2 2.818e-024 2.818e-024 -23.550 -23.550 0.000 +K 2.800e-005 + K+ 2.800e-005 2.730e-005 -4.553 -4.564 -0.011 + KSO4- 1.747e-009 1.704e-009 -8.758 -8.769 -0.011 + KOH 1.500e-013 1.500e-013 -12.824 -12.824 0.000 +Mg 2.900e-005 + Mg+2 2.885e-005 2.612e-005 -4.540 -4.583 -0.043 + MgHCO3+ 1.003e-007 9.783e-008 -6.999 -7.010 -0.011 + MgSO4 5.438e-008 5.439e-008 -7.265 -7.264 0.000 + MgCO3 5.929e-010 5.930e-010 -9.227 -9.227 0.000 + MgOH+ 1.541e-010 1.503e-010 -9.812 -9.823 -0.011 +Na 1.340e-004 + Na+ 1.340e-004 1.307e-004 -3.873 -3.884 -0.011 + NaHCO3 2.351e-008 2.352e-008 -7.629 -7.629 0.000 + NaSO4- 5.964e-009 5.816e-009 -8.224 -8.235 -0.011 + NaCO3- 5.935e-011 5.788e-011 -10.227 -10.237 -0.011 + NaOH 1.368e-012 1.368e-012 -11.864 -11.864 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -45.280 -45.280 0.000 +S(6) 1.000e-005 + SO4-2 9.813e-006 8.882e-006 -5.008 -5.052 -0.043 + CaSO4 1.244e-007 1.245e-007 -6.905 -6.905 0.000 + MgSO4 5.438e-008 5.439e-008 -7.265 -7.264 0.000 + NaSO4- 5.964e-009 5.816e-009 -8.224 -8.235 -0.011 + KSO4- 1.747e-009 1.704e-009 -8.758 -8.769 -0.011 + HSO4- 5.587e-010 5.448e-010 -9.253 -9.264 -0.011 + CaHSO4+ 4.717e-013 4.600e-013 -12.326 -12.337 -0.011 +Si 2.730e-004 + H4SiO4 2.729e-004 2.730e-004 -3.564 -3.564 0.000 + H3SiO4- 6.541e-008 6.379e-008 -7.184 -7.195 -0.011 + H2SiO4-2 7.604e-015 6.877e-015 -14.119 -14.163 -0.044 ------------------------------Saturation indices------------------------------- @@ -181,14 +181,14 @@ Initial solution 2. Elements Molality Moles - Alkalinity 8.951e-04 8.951e-04 - Ca 2.600e-04 2.600e-04 - Cl 3.000e-05 3.000e-05 - K 4.000e-05 4.000e-05 - Mg 7.101e-05 7.101e-05 - Na 2.590e-04 2.590e-04 - S(6) 2.500e-05 2.500e-05 - Si 4.100e-04 4.100e-04 + Alkalinity 8.951e-004 8.951e-004 + Ca 2.600e-004 2.600e-004 + Cl 3.000e-005 3.000e-005 + K 4.000e-005 4.000e-005 + Mg 7.101e-005 7.101e-005 + Na 2.590e-004 2.590e-004 + S(6) 2.500e-005 2.500e-005 + Si 4.100e-004 4.100e-004 ----------------------------Description of solution---------------------------- @@ -197,76 +197,76 @@ Initial solution 2. Specific Conductance (uS/cm, 25 oC) = 95 Density (g/cm3) = 0.99711 Activity of water = 1.000 - Ionic strength = 1.313e-03 - Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 1.199e-03 - Total CO2 (mol/kg) = 1.199e-03 + Ionic strength = 1.313e-003 + Mass of water (kg) = 1.000e+000 + Total carbon (mol/kg) = 1.199e-003 + Total CO2 (mol/kg) = 1.199e-003 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.400e-05 + Electrical balance (eq) = -1.400e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73 Iterations = 6 - Total H = 1.110150e+02 - Total O = 5.551125e+01 + Total H = 1.110150e+002 + Total O = 5.551125e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 - OH- 6.579e-08 6.316e-08 -7.182 -7.200 -0.018 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C(4) 1.199e-03 - HCO3- 8.907e-04 8.559e-04 -3.050 -3.068 -0.017 - CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 - CaHCO3+ 2.485e-06 2.387e-06 -5.605 -5.622 -0.017 - MgHCO3+ 6.235e-07 5.987e-07 -6.205 -6.223 -0.018 - CO3-2 2.971e-07 2.533e-07 -6.527 -6.596 -0.069 - NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 - CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 - MgCO3 1.444e-08 1.445e-08 -7.840 -7.840 0.000 - NaCO3- 1.221e-09 1.173e-09 -8.913 -8.931 -0.018 -Ca 2.600e-04 - Ca+2 2.566e-04 2.186e-04 -3.591 -3.660 -0.069 - CaHCO3+ 2.485e-06 2.387e-06 -5.605 -5.622 -0.017 - CaSO4 8.841e-07 8.843e-07 -6.054 -6.053 0.000 - CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 - CaOH+ 2.384e-10 2.289e-10 -9.623 -9.640 -0.018 - CaHSO4+ 8.551e-13 8.211e-13 -12.068 -12.086 -0.018 -Cl 3.000e-05 - Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 -H(0) 3.555e-25 - H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 -K 4.000e-05 - K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 - KSO4- 5.696e-09 5.470e-09 -8.244 -8.262 -0.018 - KOH 8.398e-13 8.401e-13 -12.076 -12.076 0.000 -Mg 7.101e-05 - Mg+2 7.008e-05 5.978e-05 -4.154 -4.223 -0.069 - MgHCO3+ 6.235e-07 5.987e-07 -6.205 -6.223 -0.018 - MgSO4 2.840e-07 2.841e-07 -6.547 -6.547 0.000 - MgCO3 1.444e-08 1.445e-08 -7.840 -7.840 0.000 - MgOH+ 1.426e-09 1.370e-09 -8.846 -8.863 -0.018 -Na 2.590e-04 - Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 - NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 - NaSO4- 2.631e-08 2.526e-08 -7.580 -7.598 -0.018 - NaCO3- 1.221e-09 1.173e-09 -8.913 -8.931 -0.018 - NaOH 1.036e-11 1.036e-11 -10.985 -10.984 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 -S(6) 2.500e-05 - SO4-2 2.380e-05 2.027e-05 -4.623 -4.693 -0.070 - CaSO4 8.841e-07 8.843e-07 -6.054 -6.053 0.000 - MgSO4 2.840e-07 2.841e-07 -6.547 -6.547 0.000 - NaSO4- 2.631e-08 2.526e-08 -7.580 -7.598 -0.018 - KSO4- 5.696e-09 5.470e-09 -8.244 -8.262 -0.018 - HSO4- 3.253e-10 3.124e-10 -9.488 -9.505 -0.018 - CaHSO4+ 8.551e-13 8.211e-13 -12.068 -12.086 -0.018 -Si 4.100e-04 - H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 - H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 - H2SiO4-2 1.924e-13 1.636e-13 -12.716 -12.786 -0.070 + H+ 1.647e-007 1.585e-007 -6.783 -6.800 -0.017 + OH- 6.579e-008 6.316e-008 -7.182 -7.200 -0.018 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +C(4) 1.199e-003 + HCO3- 8.907e-004 8.559e-004 -3.050 -3.068 -0.017 + CO2 3.049e-004 3.050e-004 -3.516 -3.516 0.000 + CaHCO3+ 2.485e-006 2.387e-006 -5.605 -5.622 -0.017 + MgHCO3+ 6.235e-007 5.987e-007 -6.205 -6.223 -0.018 + CO3-2 2.971e-007 2.533e-007 -6.527 -6.596 -0.069 + NaHCO3 1.196e-007 1.197e-007 -6.922 -6.922 0.000 + CaCO3 9.299e-008 9.302e-008 -7.032 -7.031 0.000 + MgCO3 1.444e-008 1.445e-008 -7.840 -7.840 0.000 + NaCO3- 1.221e-009 1.173e-009 -8.913 -8.931 -0.018 +Ca 2.600e-004 + Ca+2 2.566e-004 2.186e-004 -3.591 -3.660 -0.069 + CaHCO3+ 2.485e-006 2.387e-006 -5.605 -5.622 -0.017 + CaSO4 8.841e-007 8.843e-007 -6.054 -6.053 0.000 + CaCO3 9.299e-008 9.302e-008 -7.032 -7.031 0.000 + CaOH+ 2.384e-010 2.289e-010 -9.623 -9.640 -0.018 + CaHSO4+ 8.551e-013 8.211e-013 -12.068 -12.086 -0.018 +Cl 3.000e-005 + Cl- 3.000e-005 2.880e-005 -4.523 -4.541 -0.018 +H(0) 3.555e-025 + H2 1.778e-025 1.778e-025 -24.750 -24.750 0.000 +K 4.000e-005 + K+ 4.000e-005 3.840e-005 -4.398 -4.416 -0.018 + KSO4- 5.696e-009 5.470e-009 -8.244 -8.262 -0.018 + KOH 8.398e-013 8.401e-013 -12.076 -12.076 0.000 +Mg 7.101e-005 + Mg+2 7.008e-005 5.978e-005 -4.154 -4.223 -0.069 + MgHCO3+ 6.235e-007 5.987e-007 -6.205 -6.223 -0.018 + MgSO4 2.840e-007 2.841e-007 -6.547 -6.547 0.000 + MgCO3 1.444e-008 1.445e-008 -7.840 -7.840 0.000 + MgOH+ 1.426e-009 1.370e-009 -8.846 -8.863 -0.018 +Na 2.590e-004 + Na+ 2.589e-004 2.486e-004 -3.587 -3.604 -0.018 + NaHCO3 1.196e-007 1.197e-007 -6.922 -6.922 0.000 + NaSO4- 2.631e-008 2.526e-008 -7.580 -7.598 -0.018 + NaCO3- 1.221e-009 1.173e-009 -8.913 -8.931 -0.018 + NaOH 1.036e-011 1.036e-011 -10.985 -10.984 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.880 -42.880 0.000 +S(6) 2.500e-005 + SO4-2 2.380e-005 2.027e-005 -4.623 -4.693 -0.070 + CaSO4 8.841e-007 8.843e-007 -6.054 -6.053 0.000 + MgSO4 2.840e-007 2.841e-007 -6.547 -6.547 0.000 + NaSO4- 2.631e-008 2.526e-008 -7.580 -7.598 -0.018 + KSO4- 5.696e-009 5.470e-009 -8.244 -8.262 -0.018 + HSO4- 3.253e-010 3.124e-010 -9.488 -9.505 -0.018 + CaHSO4+ 8.551e-013 8.211e-013 -12.068 -12.086 -0.018 +Si 4.100e-004 + H4SiO4 4.096e-004 4.098e-004 -3.388 -3.387 0.000 + H3SiO4- 3.970e-007 3.812e-007 -6.401 -6.419 -0.018 + H2SiO4-2 1.924e-013 1.636e-013 -12.716 -12.786 -0.070 ------------------------------Saturation indices------------------------------- @@ -300,60 +300,60 @@ Using Cl1 standard precision optimization routine. Solution 1: Input Delta Input+Delta - pH 6.200e+00 + 1.246e-02 = 6.212e+00 - Al 0.000e+00 + 0.000e+00 = 0.000e+00 - Alkalinity 3.280e-04 + 5.500e-06 = 3.335e-04 - C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 7.825e-04 + 0.000e+00 = 7.825e-04 - Ca 7.800e-05 + -3.900e-06 = 7.410e-05 - Cl 1.400e-05 + 0.000e+00 = 1.400e-05 - H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - K 2.800e-05 + -7.000e-07 = 2.730e-05 - Mg 2.900e-05 + 0.000e+00 = 2.900e-05 - Na 1.340e-04 + 0.000e+00 = 1.340e-04 - O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(6) 1.000e-05 + 0.000e+00 = 1.000e-05 - Si 2.730e-04 + 0.000e+00 = 2.730e-04 + pH 6.200e+000 + 1.246e-002 = 6.212e+000 + Al 0.000e+000 + 0.000e+000 = 0.000e+000 + Alkalinity 3.280e-004 + 5.500e-006 = 3.335e-004 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 7.825e-004 + 0.000e+000 = 7.825e-004 + Ca 7.800e-005 + -3.900e-006 = 7.410e-005 + Cl 1.400e-005 + 0.000e+000 = 1.400e-005 + H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + K 2.800e-005 + -7.000e-007 = 2.730e-005 + Mg 2.900e-005 + 0.000e+000 = 2.900e-005 + Na 1.340e-004 + 0.000e+000 = 1.340e-004 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(6) 1.000e-005 + 0.000e+000 = 1.000e-005 + Si 2.730e-004 + 0.000e+000 = 2.730e-004 Solution 2: Input Delta Input+Delta - pH 6.800e+00 + -3.407e-03 = 6.797e+00 - Al 0.000e+00 + 0.000e+00 = 0.000e+00 - Alkalinity 8.951e-04 + -1.796e-06 = 8.933e-04 - C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 1.199e-03 + 0.000e+00 = 1.199e-03 - Ca 2.600e-04 + 6.501e-06 = 2.665e-04 - Cl 3.000e-05 + 0.000e+00 = 3.000e-05 - H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - K 4.000e-05 + 1.000e-06 = 4.100e-05 - Mg 7.101e-05 + -8.979e-07 = 7.011e-05 - Na 2.590e-04 + 0.000e+00 = 2.590e-04 - O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(6) 2.500e-05 + 0.000e+00 = 2.500e-05 - Si 4.100e-04 + 0.000e+00 = 4.100e-04 + pH 6.800e+000 + -3.407e-003 = 6.797e+000 + Al 0.000e+000 + 0.000e+000 = 0.000e+000 + Alkalinity 8.951e-004 + -1.796e-006 = 8.933e-004 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 1.199e-003 + 0.000e+000 = 1.199e-003 + Ca 2.600e-004 + 6.501e-006 = 2.665e-004 + Cl 3.000e-005 + 0.000e+000 = 3.000e-005 + H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + K 4.000e-005 + 1.000e-006 = 4.100e-005 + Mg 7.101e-005 + -8.979e-007 = 7.011e-005 + Na 2.590e-004 + 0.000e+000 = 2.590e-004 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(6) 2.500e-005 + 0.000e+000 = 2.500e-005 + Si 4.100e-004 + 0.000e+000 = 4.100e-004 Solution fractions: Minimum Maximum - Solution 1 1.000e+00 1.000e+00 1.000e+00 - Solution 2 1.000e+00 1.000e+00 1.000e+00 + Solution 1 1.000e+000 1.000e+000 1.000e+000 + Solution 2 1.000e+000 1.000e+000 1.000e+000 Phase mole transfers: Minimum Maximum - Halite 1.600e-05 1.490e-05 1.710e-05 NaCl - Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O - Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 -Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH)2 - CO2(g) 2.928e-04 2.363e-04 3.563e-04 CO2 - Calcite 1.240e-04 1.007e-04 1.309e-04 CaCO3 - Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 - Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8 + Halite 1.600e-005 1.490e-005 1.710e-005 NaCl + Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O + Kaolinite -3.392e-005 -5.587e-005 -1.224e-005 Al2Si2O5(OH)4 +Ca-Montmorillon -8.090e-005 -1.100e-004 -5.154e-005 Ca0.165Al2.33Si3.67O10(OH)2 + CO2(g) 2.928e-004 2.363e-004 3.563e-004 CO2 + Calcite 1.240e-004 1.007e-004 1.309e-004 CaCO3 + Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2 + Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8 Redox mole transfers: -Sum of residuals (epsilons in documentation): 5.574e+00 -Sum of delta/uncertainty limit: 5.574e+00 -Maximum fractional error in element concentration: 5.000e-02 +Sum of residuals (epsilons in documentation): 5.574e+000 +Sum of delta/uncertainty limit: 5.574e+000 +Maximum fractional error in element concentration: 5.000e-002 Model contains minimum number of phases. =============================================================================== @@ -362,60 +362,60 @@ Model contains minimum number of phases. Solution 1: Input Delta Input+Delta - pH 6.200e+00 + 1.246e-02 = 6.212e+00 - Al 0.000e+00 + 0.000e+00 = 0.000e+00 - Alkalinity 3.280e-04 + 5.500e-06 = 3.335e-04 - C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 7.825e-04 + 0.000e+00 = 7.825e-04 - Ca 7.800e-05 + -3.900e-06 = 7.410e-05 - Cl 1.400e-05 + 0.000e+00 = 1.400e-05 - H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - K 2.800e-05 + -7.000e-07 = 2.730e-05 - Mg 2.900e-05 + 0.000e+00 = 2.900e-05 - Na 1.340e-04 + 0.000e+00 = 1.340e-04 - O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(6) 1.000e-05 + 0.000e+00 = 1.000e-05 - Si 2.730e-04 + 0.000e+00 = 2.730e-04 + pH 6.200e+000 + 1.246e-002 = 6.212e+000 + Al 0.000e+000 + 0.000e+000 = 0.000e+000 + Alkalinity 3.280e-004 + 5.500e-006 = 3.335e-004 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 7.825e-004 + 0.000e+000 = 7.825e-004 + Ca 7.800e-005 + -3.900e-006 = 7.410e-005 + Cl 1.400e-005 + 0.000e+000 = 1.400e-005 + H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + K 2.800e-005 + -7.000e-007 = 2.730e-005 + Mg 2.900e-005 + 0.000e+000 = 2.900e-005 + Na 1.340e-004 + 0.000e+000 = 1.340e-004 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(6) 1.000e-005 + 0.000e+000 = 1.000e-005 + Si 2.730e-004 + 0.000e+000 = 2.730e-004 Solution 2: Input Delta Input+Delta - pH 6.800e+00 + -3.407e-03 = 6.797e+00 - Al 0.000e+00 + 0.000e+00 = 0.000e+00 - Alkalinity 8.951e-04 + -1.796e-06 = 8.933e-04 - C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 1.199e-03 + 0.000e+00 = 1.199e-03 - Ca 2.600e-04 + 6.501e-06 = 2.665e-04 - Cl 3.000e-05 + 0.000e+00 = 3.000e-05 - H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - K 4.000e-05 + 1.000e-06 = 4.100e-05 - Mg 7.101e-05 + -8.980e-07 = 7.011e-05 - Na 2.590e-04 + 0.000e+00 = 2.590e-04 - O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(6) 2.500e-05 + 0.000e+00 = 2.500e-05 - Si 4.100e-04 + 0.000e+00 = 4.100e-04 + pH 6.800e+000 + -3.407e-003 = 6.797e+000 + Al 0.000e+000 + 0.000e+000 = 0.000e+000 + Alkalinity 8.951e-004 + -1.796e-006 = 8.933e-004 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 1.199e-003 + 0.000e+000 = 1.199e-003 + Ca 2.600e-004 + 6.501e-006 = 2.665e-004 + Cl 3.000e-005 + 0.000e+000 = 3.000e-005 + H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + K 4.000e-005 + 1.000e-006 = 4.100e-005 + Mg 7.101e-005 + -8.980e-007 = 7.011e-005 + Na 2.590e-004 + 0.000e+000 = 2.590e-004 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(6) 2.500e-005 + 0.000e+000 = 2.500e-005 + Si 4.100e-004 + 0.000e+000 = 4.100e-004 Solution fractions: Minimum Maximum - Solution 1 1.000e+00 1.000e+00 1.000e+00 - Solution 2 1.000e+00 1.000e+00 1.000e+00 + Solution 1 1.000e+000 1.000e+000 1.000e+000 + Solution 2 1.000e+000 1.000e+000 1.000e+000 Phase mole transfers: Minimum Maximum - Halite 1.600e-05 1.490e-05 1.710e-05 NaCl - Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O - Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 - CO2(g) 3.061e-04 2.490e-04 3.703e-04 CO2 - Calcite 1.106e-04 8.680e-05 1.182e-04 CaCO3 - Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2 - Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 - Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8 + Halite 1.600e-005 1.490e-005 1.710e-005 NaCl + Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O + Kaolinite -1.282e-004 -1.403e-004 -1.159e-004 Al2Si2O5(OH)4 + CO2(g) 3.061e-004 2.490e-004 3.703e-004 CO2 + Calcite 1.106e-004 8.680e-005 1.182e-004 CaCO3 + Chalcedony -1.084e-004 -1.473e-004 -6.906e-005 SiO2 + Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2 + Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8 Redox mole transfers: -Sum of residuals (epsilons in documentation): 5.574e+00 -Sum of delta/uncertainty limit: 5.574e+00 -Maximum fractional error in element concentration: 5.000e-02 +Sum of residuals (epsilons in documentation): 5.574e+000 +Sum of delta/uncertainty limit: 5.574e+000 +Maximum fractional error in element concentration: 5.000e-002 Model contains minimum number of phases. =============================================================================== diff --git a/ex17 b/ex17 index 1e8fbaea..eef6be13 100644 --- a/ex17 +++ b/ex17 @@ -1,3 +1,4 @@ +DATABASE ../database/pitzer.dat TITLE Example 17.--Inverse modeling of Black Sea water evaporation SOLUTION 1 Black Sea water units mg/L @@ -37,4 +38,6 @@ INVERSE_MODELING CO2(g) pre Gypsum pre Halite pre + Glauberite pre + Polyhalite pre END diff --git a/ex17.out b/ex17.out index 5811fc98..6041614c 100644 --- a/ex17.out +++ b/ex17.out @@ -1,6 +1,6 @@ Input file: ../examples/ex17 Output file: ex17.out -Database file: ../database/phreeqc.dat +Database file: ../database/pitzer.dat ------------------ Reading data base. @@ -9,16 +9,17 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + PITZER EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES - RATES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ + DATABASE ../database/pitzer.dat TITLE Example 17.--Inverse modeling of Black Sea water evaporation SOLUTION 1 Black Sea water units mg/L @@ -58,6 +59,8 @@ Reading input data for simulation 1. CO2(g) pre Gypsum pre Halite pre + Glauberite pre + Polyhalite pre END ----- TITLE @@ -75,108 +78,113 @@ Initial solution 1. Black Sea water Elements Molality Moles - Br 4.401e-04 4.401e-04 - C 8.284e-04 8.284e-04 Equilibrium with CO2(g) - Ca 5.841e-03 5.841e-03 - Cl 2.930e-01 2.930e-01 - K 4.959e-03 4.959e-03 - Mg 2.806e-02 2.806e-02 - Na 2.544e-01 2.544e-01 - S(6) 1.527e-02 1.527e-02 + Br 4.401e-004 4.401e-004 + C 8.426e-004 8.426e-004 Equilibrium with CO2(g) + Ca 5.841e-003 5.841e-003 + Cl 2.930e-001 2.930e-001 + K 4.960e-003 4.960e-003 + Mg 2.807e-002 2.807e-002 + Na 2.544e-001 2.544e-001 + S(6) 1.527e-002 1.527e-002 ----------------------------Description of solution---------------------------- pH = 8.000 pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 31007 + Specific Conductance (uS/cm, 25 oC) = 31361 Density (g/cm3) = 1.01093 Activity of water = 0.990 - Ionic strength = 3.540e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.625e-04 - Total CO2 (mol/kg) = 8.284e-04 + Ionic strength = 3.752e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 8.703e-004 + Total CO2 (mol/kg) = 8.426e-004 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.240e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 - Iterations = 5 - Total H = 1.110132e+02 - Total O = 5.556978e+01 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.34 + Iterations = 9 + Gamma iterations = 3 + Osmotic coefficient = 0.89852 + Density of water = 0.99706 + Total H = 1.110132e+002 + Total O = 5.556982e+001 ----------------------------Distribution of species---------------------------- - Log Log Log + MacInnes MacInnes + MacInnes Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.500e-06 9.909e-07 -5.824 -6.004 -0.180 - H+ 1.288e-08 1.000e-08 -7.890 -8.000 -0.110 - H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 -Br 4.401e-04 - Br- 4.401e-04 2.835e-04 -3.356 -3.547 -0.191 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -76.604 -76.569 0.035 -C(4) 8.284e-04 - HCO3- 6.657e-04 4.740e-04 -3.177 -3.324 -0.147 - MgHCO3+ 5.725e-05 4.187e-05 -4.242 -4.378 -0.136 - NaHCO3 4.444e-05 4.822e-05 -4.352 -4.317 0.035 - MgCO3 1.476e-05 1.601e-05 -4.831 -4.796 0.035 - CaHCO3+ 1.247e-05 8.879e-06 -4.904 -5.052 -0.147 - NaCO3- 1.024e-05 7.488e-06 -4.990 -5.126 -0.136 - CO2 9.923e-06 1.077e-05 -5.003 -4.968 0.035 - CO3-2 8.646e-06 2.223e-06 -5.063 -5.653 -0.590 - CaCO3 5.053e-06 5.483e-06 -5.296 -5.261 0.035 -Ca 5.841e-03 - Ca+2 5.267e-03 1.468e-03 -2.278 -2.833 -0.555 - CaSO4 5.563e-04 6.035e-04 -3.255 -3.219 0.035 - CaHCO3+ 1.247e-05 8.879e-06 -4.904 -5.052 -0.147 - CaCO3 5.053e-06 5.483e-06 -5.296 -5.261 0.035 - CaOH+ 3.298e-08 2.412e-08 -7.482 -7.618 -0.136 - CaHSO4+ 4.835e-11 3.536e-11 -10.316 -10.452 -0.136 -Cl 2.930e-01 - Cl- 2.930e-01 1.960e-01 -0.533 -0.708 -0.175 -H(0) 1.305e-27 - H2 6.525e-28 7.079e-28 -27.185 -27.150 0.035 -K 4.959e-03 - K+ 4.895e-03 3.274e-03 -2.310 -2.485 -0.175 - KSO4- 6.480e-05 4.739e-05 -4.188 -4.324 -0.136 - KOH 1.036e-09 1.124e-09 -8.985 -8.949 0.035 -Mg 2.806e-02 - Mg+2 2.463e-02 7.549e-03 -1.609 -2.122 -0.514 - MgSO4 3.360e-03 3.646e-03 -2.474 -2.438 0.035 - MgHCO3+ 5.725e-05 4.187e-05 -4.242 -4.378 -0.136 - MgCO3 1.476e-05 1.601e-05 -4.831 -4.796 0.035 - MgOH+ 3.710e-06 2.713e-06 -5.431 -5.567 -0.136 -Na 2.544e-01 - Na+ 2.518e-01 1.809e-01 -0.599 -0.743 -0.144 - NaSO4- 2.554e-03 1.868e-03 -2.593 -2.729 -0.136 - NaHCO3 4.444e-05 4.822e-05 -4.352 -4.317 0.035 - NaCO3- 1.024e-05 7.488e-06 -4.990 -5.126 -0.136 - NaOH 1.090e-07 1.183e-07 -6.962 -6.927 0.035 -O(0) 1.502e-38 - O2 7.512e-39 8.150e-39 -38.124 -38.089 0.035 -S(6) 1.527e-02 - SO4-2 8.735e-03 2.060e-03 -2.059 -2.686 -0.627 - MgSO4 3.360e-03 3.646e-03 -2.474 -2.438 0.035 - NaSO4- 2.554e-03 1.868e-03 -2.593 -2.729 -0.136 - CaSO4 5.563e-04 6.035e-04 -3.255 -3.219 0.035 - KSO4- 6.480e-05 4.739e-05 -4.188 -4.324 -0.136 - HSO4- 2.739e-09 2.003e-09 -8.562 -8.698 -0.136 - CaHSO4+ 4.835e-11 3.536e-11 -10.316 -10.452 -0.136 + OH- 1.658e-006 9.949e-007 -5.780 -6.002 -0.222 + H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 + H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 +Br 4.401e-004 + Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 +C(4) 8.426e-004 + HCO3- 7.975e-004 4.902e-004 -3.098 -3.310 -0.211 + CO3-2 1.598e-005 2.244e-006 -4.796 -5.649 -0.853 + MgCO3 1.429e-005 1.429e-005 -4.845 -4.845 0.000 + CO2 1.010e-005 1.077e-005 -4.996 -4.968 0.028 + CaCO3 4.680e-006 4.680e-006 -5.330 -5.330 0.000 +Ca 5.841e-003 + Ca+2 5.837e-003 1.472e-003 -2.234 -2.832 -0.598 + CaCO3 4.680e-006 4.680e-006 -5.330 -5.330 0.000 +Cl 2.930e-001 + Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 +K 4.960e-003 + K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 +Mg 2.807e-002 + Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 + MgCO3 1.429e-005 1.429e-005 -4.845 -4.845 0.000 + MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 +Na 2.544e-001 + Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 +S(6) 1.527e-002 + SO4-2 1.527e-002 2.118e-003 -1.816 -2.674 -0.858 + HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -1.16 -5.52 -4.36 CaSO4 - Aragonite -0.15 -8.49 -8.34 CaCO3 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -73.71 -76.57 -2.86 CH4 + Anhydrite -1.14 -5.51 -4.36 CaSO4 + Aragonite -0.26 -8.48 -8.22 CaCO3 + Arcanite -5.83 -7.61 -1.78 K2SO4 + Bischofite -8.02 -3.57 4.46 MgCl2:6H2O + Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.25 -14.13 -10.88 Mg(OH)2 + Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 + Calcite -0.07 -8.48 -8.41 CaCO3 + Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 0.83 -16.26 -17.09 CaMg(CO3)2 - Gypsum -0.95 -5.53 -4.58 CaSO4:2H2O - H2(g) -24.00 -27.15 -3.15 H2 + Dolomite 0.83 -16.25 -17.08 CaMg(CO3)2 + Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O + Gaylussite -6.20 -15.62 -9.42 CaNa2(CO3)2:5H2O + Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 + Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2 + Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O H2O(g) -1.51 -0.00 1.51 H2O - Halite -3.03 -1.45 1.58 NaCl - O2(g) -35.20 -38.09 -2.89 O2 + Halite -3.01 -1.44 1.57 NaCl + Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O + Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O + Kalicinite -6.06 -16.12 -10.06 KHCO3 + Kieserite -4.68 -4.80 -0.12 MgSO4:H2O + Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O + Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.06 -7.77 -7.83 MgCO3 + Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O + Misenite -75.64 -86.45 -10.81 K8H6(SO4)7 + Nahcolite -3.64 -14.39 -10.74 NaHCO3 + Natron -6.34 -7.16 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.79 -5.17 MgCO3:3H2O + Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O + Pirssonite -6.38 -15.61 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.65 -14.84 -5.19 Ca(OH)2 + Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O + Sylvite -4.07 -3.17 0.90 KCl + Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O + Trona -10.13 -21.51 -11.38 Na3H(CO3)2:2H2O Initial solution 2. Composition during halite precipitation @@ -185,91 +193,96 @@ Initial solution 2. Composition during halite precipitation Elements Molality Moles - Br 3.785e-02 3.785e-02 - C 7.019e-06 7.019e-06 Equilibrium with CO2(g) - Cl 6.004e+00 6.004e+00 - K 4.578e-01 4.578e-01 - Mg 2.353e+00 2.353e+00 - Na 2.720e+00 2.720e+00 - S(6) 8.986e-01 8.986e-01 + Br 3.785e-002 3.785e-002 + C 6.839e-006 6.839e-006 Equilibrium with CO2(g) + Cl 6.004e+000 6.004e+000 + K 4.578e-001 4.578e-001 + Mg 2.354e+000 2.354e+000 + Na 2.720e+000 2.720e+000 + S(6) 8.986e-001 8.986e-001 ----------------------------Description of solution---------------------------- pH = 5.000 pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 417811 - Density (g/cm3) = 1.29843 - Activity of water = 0.802 - Ionic strength = 7.827e+00 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.195e-06 - Total CO2 (mol/kg) = 7.019e-06 + Specific Conductance (uS/cm, 25 oC) = 598313 + Density (g/cm3) = 1.29844 + Activity of water = 0.681 + Ionic strength = 1.111e+001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 7.718e-006 + Total CO2 (mol/kg) = 6.839e-006 Temperature (deg C) = 25.00 - Electrical balance (eq) = 4.491e-02 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 - Iterations = 10 - Total H = 1.110125e+02 - Total O = 5.910064e+01 + Electrical balance (eq) = 4.629e-002 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29 + Iterations = 17 + Gamma iterations = 7 + Osmotic coefficient = 1.71249 + Density of water = 0.99706 + Total H = 1.110124e+002 + Total O = 5.910065e+001 ----------------------------Distribution of species---------------------------- - Log Log Log + MacInnes MacInnes + MacInnes Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.425e-05 1.000e-05 -4.846 -5.000 -0.154 - OH- 1.749e-09 8.029e-10 -8.757 -9.095 -0.338 - H2O 5.551e+01 8.021e-01 1.744 -0.096 0.000 -Br 3.785e-02 - Br- 3.785e-02 1.580e-02 -1.422 -1.801 -0.379 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -53.169 -52.386 0.783 -C(4) 7.019e-06 - MgHCO3+ 4.391e-06 2.905e-05 -5.357 -4.537 0.821 - CO2 1.776e-06 1.077e-05 -5.751 -4.968 0.783 - HCO3- 6.660e-07 3.841e-07 -6.177 -6.416 -0.239 - NaHCO3 1.847e-07 1.120e-06 -6.734 -5.951 0.783 - MgCO3 1.833e-09 1.111e-08 -8.737 -7.954 0.783 - NaCO3- 2.628e-11 1.739e-10 -10.580 -9.760 0.821 - CO3-2 1.629e-11 1.801e-12 -10.788 -11.744 -0.956 -Cl 6.004e+00 - Cl- 6.004e+00 3.612e+00 0.778 0.558 -0.221 -H(0) 2.335e-22 - H2 1.168e-22 7.079e-22 -21.933 -21.150 0.783 -K 4.578e-01 - K+ 4.568e-01 2.748e-01 -0.340 -0.561 -0.221 - KSO4- 9.513e-04 6.294e-03 -3.022 -2.201 0.821 - KOH 1.261e-11 7.643e-11 -10.899 -10.117 0.783 -Mg 2.353e+00 - Mg+2 1.538e+00 6.465e+00 0.187 0.811 0.624 - MgSO4 8.148e-01 4.940e+00 -0.089 0.694 0.783 - MgHCO3+ 4.391e-06 2.905e-05 -5.357 -4.537 0.821 - MgOH+ 2.845e-07 1.883e-06 -6.546 -5.725 0.821 - MgCO3 1.833e-09 1.111e-08 -8.737 -7.954 0.783 -Na 2.720e+00 - Na+ 2.707e+00 5.184e+00 0.433 0.715 0.282 - NaSO4- 1.280e-02 8.469e-02 -1.893 -1.072 0.821 - NaHCO3 1.847e-07 1.120e-06 -6.734 -5.951 0.783 - NaOH 4.531e-10 2.747e-09 -9.344 -8.561 0.783 - NaCO3- 2.628e-11 1.739e-10 -10.580 -9.760 0.821 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.054 -50.272 0.783 -S(6) 8.986e-01 - MgSO4 8.148e-01 4.940e+00 -0.089 0.694 0.783 - SO4-2 7.004e-02 3.259e-03 -1.155 -2.487 -1.332 - NaSO4- 1.280e-02 8.469e-02 -1.893 -1.072 0.821 - KSO4- 9.513e-04 6.294e-03 -3.022 -2.201 0.821 - HSO4- 4.789e-07 3.169e-06 -6.320 -5.499 0.821 + H+ 5.602e-007 1.000e-005 -6.252 -5.000 1.252 + OH- 1.202e-008 6.837e-010 -7.920 -9.165 -1.245 + H2O 5.551e+001 6.806e-001 1.744 -0.167 0.000 +Br 3.785e-002 + Br- 3.785e-002 4.950e-002 -1.422 -1.305 0.116 +C(4) 6.839e-006 + HCO3- 4.519e-006 3.369e-007 -5.345 -6.473 -1.128 + CO2 2.248e-006 1.077e-005 -5.648 -4.968 0.680 + MgCO3 6.655e-008 6.655e-008 -7.177 -7.177 0.000 + CO3-2 5.827e-009 1.543e-012 -8.235 -11.812 -3.577 +Cl 6.004e+000 + Cl- 6.004e+000 4.512e+000 0.778 0.654 -0.124 +K 4.578e-001 + K+ 4.578e-001 4.785e-001 -0.339 -0.320 0.019 +Mg 2.354e+000 + Mg+2 2.354e+000 5.091e+001 0.372 1.707 1.335 + MgOH+ 6.271e-006 5.379e-006 -5.203 -5.269 -0.067 + MgCO3 6.655e-008 6.655e-008 -7.177 -7.177 0.000 +Na 2.720e+000 + Na+ 2.720e+000 8.671e+000 0.435 0.938 0.503 +S(6) 8.986e-001 + SO4-2 8.986e-001 2.260e-003 -0.046 -2.646 -2.599 + HSO4- 2.669e-006 2.153e-006 -5.574 -5.667 -0.093 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - CH4(g) -49.53 -52.39 -2.86 CH4 + Arcanite -1.51 -3.29 -1.78 K2SO4 + Bischofite -2.44 2.01 4.46 MgCl2:6H2O + Bloedite -0.03 -2.38 -2.35 Na2Mg(SO4)2:4H2O + Brucite -5.74 -16.62 -10.88 Mg(OH)2 + Burkeite -10.70 -11.48 -0.77 Na6CO3(SO4)2 + Carnallite -1.98 2.35 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 - H2(g) -18.00 -21.15 -3.15 H2 - H2O(g) -1.61 -0.10 1.51 H2O - Halite -0.31 1.27 1.58 NaCl - O2(g) -47.38 -50.27 -2.89 O2 + Epsomite -0.23 -2.11 -1.88 MgSO4:7H2O + Glaserite -1.51 -5.31 -3.80 NaK3(SO4)2 + H2O(g) -1.68 -0.17 1.51 H2O + Halite 0.02 1.59 1.57 NaCl + Hexahydrite -0.31 -1.94 -1.63 MgSO4:6H2O + Kainite -0.91 -1.11 -0.19 KMgClSO4:3H2O + Kalicinite -7.07 -17.13 -10.06 KHCO3 + Kieserite -0.98 -1.11 -0.12 MgSO4:H2O + Leonhardite -0.72 -1.61 -0.89 MgSO4:4H2O + Leonite -0.91 -4.89 -3.98 K2Mg(SO4)2:4H2O + Magnesite -2.27 -10.10 -7.83 MgCO3 + Mirabilite -1.23 -2.44 -1.21 Na2SO4:10H2O + Misenite -40.28 -51.08 -10.81 K8H6(SO4)7 + Nahcolite -5.13 -15.87 -10.74 NaHCO3 + Natron -10.78 -11.61 -0.82 Na2CO3:10H2O + Nesquehonite -5.44 -10.61 -5.17 MgCO3:3H2O + Pentahydrite -0.49 -1.77 -1.28 MgSO4:5H2O + Schoenite -0.90 -5.23 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.57 0.33 0.90 KCl + Trona -14.76 -26.14 -11.38 Na3H(CO3)2:2H2O --------------------------------------------- @@ -281,55 +294,47 @@ Using Cl1 standard precision optimization routine. Solution 1: Black Sea water Input Delta Input+Delta - pH 8.000e+00 + 0.000e+00 = 8.000e+00 - Alkalinity 8.625e-04 + 0.000e+00 = 8.625e-04 - Br 4.401e-04 + 0.000e+00 = 4.401e-04 - C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 8.284e-04 + 0.000e+00 = 8.284e-04 - Ca 5.841e-03 + 0.000e+00 = 5.841e-03 - Cl 2.930e-01 + 7.845e-04 = 2.938e-01 - H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - K 4.959e-03 + 1.034e-04 = 5.063e-03 - Mg 2.806e-02 + -7.016e-04 = 2.736e-02 - Na 2.544e-01 + 0.000e+00 = 2.544e-01 - O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(6) 1.527e-02 + 7.768e-05 = 1.535e-02 + pH 8.000e+000 + 0.000e+000 = 8.000e+000 + Alkalinity 8.703e-004 + 0.000e+000 = 8.703e-004 + Br 4.401e-004 + 0.000e+000 = 4.401e-004 + C(4) 8.426e-004 + 0.000e+000 = 8.426e-004 + Ca 5.841e-003 + 0.000e+000 = 5.841e-003 + Cl 2.930e-001 + 8.006e-004 = 2.938e-001 + K 4.960e-003 + 1.034e-004 = 5.063e-003 + Mg 2.807e-002 + -7.018e-004 = 2.737e-002 + Na 2.544e-001 + 0.000e+000 = 2.544e-001 + S(6) 1.527e-002 + 7.390e-005 = 1.534e-002 Solution 2: Composition during halite precipitation Input Delta Input+Delta - pH 5.000e+00 + 3.478e-03 = 5.003e+00 - Alkalinity -9.195e-06 + 0.000e+00 = -9.195e-06 - Br 3.785e-02 + 9.440e-04 = 3.880e-02 - C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 7.019e-06 + -1.755e-07 = 6.844e-06 - Ca 0.000e+00 + 0.000e+00 = 0.000e+00 - Cl 6.004e+00 + 1.501e-01 = 6.154e+00 - H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - K 4.578e-01 + -1.144e-02 = 4.463e-01 - Mg 2.353e+00 + 5.883e-02 = 2.412e+00 - Na 2.720e+00 + -4.500e-02 = 2.675e+00 - O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(6) 8.986e-01 + -2.247e-02 = 8.761e-01 + pH 5.000e+000 + 1.177e-011 = 5.000e+000 + Alkalinity 7.718e-006 + 0.000e+000 = 7.718e-006 + Br 3.785e-002 + 9.440e-004 = 3.880e-002 + C(4) 6.839e-006 + 0.000e+000 = 6.839e-006 + Ca 0.000e+000 + 0.000e+000 = 0.000e+000 + Cl 6.004e+000 + 1.501e-001 = 6.154e+000 + K 4.578e-001 + -1.144e-002 = 4.464e-001 + Mg 2.354e+000 + 5.884e-002 = 2.413e+000 + Na 2.720e+000 + -4.642e-002 = 2.674e+000 + S(6) 8.986e-001 + -2.247e-002 = 8.761e-001 Solution fractions: Minimum Maximum - Solution 1 8.815e+01 8.780e+01 8.815e+01 - Solution 2 1.000e+00 1.000e+00 1.000e+00 + Solution 1 8.815e+001 8.780e+001 8.815e+001 + Solution 2 1.000e+000 1.000e+000 1.000e+000 Phase mole transfers: Minimum Maximum - H2O(g) -4.837e+03 -4.817e+03 -4.817e+03 H2O - Calcite -3.802e-02 -3.897e-02 -3.692e-02 CaCO3 - CO2(g) -3.500e-02 -3.615e-02 -3.371e-02 CO2 - Gypsum -4.769e-01 -4.907e-01 -4.612e-01 CaSO4:2H2O - Halite -1.975e+01 -2.033e+01 -1.901e+01 NaCl + H2O(g) -4.837e+003 -4.817e+003 -4.817e+003 H2O + Calcite -3.836e-002 -3.932e-002 -3.725e-002 CaCO3 + CO2(g) -3.591e-002 -3.705e-002 -3.463e-002 CO2 + Gypsum -4.766e-001 -4.904e-001 -4.609e-001 CaSO4:2H2O + Halite -1.975e+001 -2.033e+001 -1.901e+001 NaCl Redox mole transfers: -Sum of residuals (epsilons in documentation): 1.937e+02 -Sum of delta/uncertainty limit: 8.874e+00 -Maximum fractional error in element concentration: 2.500e-02 +Sum of residuals (epsilons in documentation): 1.941e+002 +Sum of delta/uncertainty limit: 7.817e+000 +Maximum fractional error in element concentration: 2.500e-002 Model contains minimum number of phases. =============================================================================== @@ -339,8 +344,8 @@ Summary of inverse modeling: Number of models found: 1 Number of minimal models found: 1 - Number of infeasible sets of phases saved: 6 - Number of calls to cl1: 22 + Number of infeasible sets of phases saved: 11 + Number of calls to cl1: 29 ------------------ End of simulation. ------------------ diff --git a/ex17b b/ex17b new file mode 100644 index 00000000..81a61427 --- /dev/null +++ b/ex17b @@ -0,0 +1,48 @@ +DATABASE ../database/pitzer.dat +SOLUTION 1 Black Sea water + units mg/L + density 1.014 + pH 8.0 # estimated + Ca 233 + Mg 679 + Na 5820 + K 193 + S(6) 1460 + Cl 10340 + Br 35 + C 1 CO2(g) -3.5 +EQUILIBRIUM_PHASES + # carbonates... + CO2(g) -3.5 10; Calcite 0 0 + # sulfates... + Gypsum 0 0; Anhydrite 0 0; Glauberite 0 0; Polyhalite 0 0 + Epsomite 0 0; Kieserite 0 0; Hexahydrite 0 0 + # chlorides... + Halite 0 0; Bischofite 0 0; Carnallite 0 0 +USER_GRAPH Example 17B + -head H2O Na K Mg Ca Cl SO4 Calcite Gypsum Anhydrite Halite\ + Glauberite Polyhalite + -init false + -axis_scale x_axis 0 100 + -axis_scale y_axis -5 1. 1 + -axis_scale sy_axis -5 10 5 100 + -axis_titles "CONCENTRATION FACTOR" "Log(MOLALITY)" "Log(MOLES OF SOLID)" + -chart_title "Evaporating Black Sea water" + -start + 10 graph_x 1 / tot("water") + 20 graph_y log10(tot("Na")), log10(tot("K")), log10(tot("Mg")), log10(tot("Ca")),\ + log10(tot("Cl")), log10(tot("S")) + 30 if equi("Calcite") > 1e-5 then graph_sy log10(equi("Calcite")) else graph_sy -5 + 35 if equi("Gypsum") > 1e-5 then graph_sy log10(equi("Gypsum")) else graph_sy -5 + 40 if equi("Anhydrite") > 1e-5 then graph_sy log10(equi("Anhydrite")) else graph_sy -5 + 50 if equi("Halite") > 1e-5 then graph_sy log10(equi("Halite")) else graph_sy -5 + 60 if equi("Glauberite") > 1e-5 then graph_sy log10(equi("Glauberite")) else graph_sy -5 + 70 if equi("Polyhalite") > 1e-5 then graph_sy log10(equi("Polyhalite")) else graph_sy -5 + 80 if STEP_NO > 20 THEN PRINT "x", "Na", "K", "Mg", "Ca", "Cl", "S" + 90 if STEP_NO > 20 THEN PRINT 1 / tot("water"), (tot("Na")), (tot("K")), (tot("Mg")),\ + (tot("Ca")), (tot("Cl")), (tot("S")) + -end +REACTION + H2O -1; 0 36 3*4 6*1 2*0.25 0.176 4*0.05 5*0.03 +INCREMENTAL_REACTIONS true +END \ No newline at end of file diff --git a/ex17b.out b/ex17b.out new file mode 100644 index 00000000..90c565ae --- /dev/null +++ b/ex17b.out @@ -0,0 +1,3686 @@ + Input file: ../examples/ex17b + Output file: ex17b.out +Database file: ../database/pitzer.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + PITZER + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + DATABASE ../database/pitzer.dat + SOLUTION 1 Black Sea water + units mg/L + density 1.014 + pH 8.0 # estimated + Ca 233 + Mg 679 + Na 5820 + K 193 + S(6) 1460 + Cl 10340 + Br 35 + C 1 CO2(g) -3.5 + EQUILIBRIUM_PHASES + CO2(g) -3.5 10 + Calcite 0 0 + Gypsum 0 0 + Anhydrite 0 0 + Glauberite 0 0 + Polyhalite 0 0 + Epsomite 0 0 + Kieserite 0 0 + Hexahydrite 0 0 + Halite 0 0 + Bischofite 0 0 + Carnallite 0 0 + USER_GRAPH Example 17B + -head H2O Na K Mg Ca Cl SO4 Calcite Gypsum Anhydrite Halite Glauberite Polyhalite + -init false + -axis_scale x_axis 0 100 + -axis_scale y_axis -5 1. 1 + -axis_scale sy_axis -5 10 5 100 + -axis_titles "CONCENTRATION FACTOR" "Log(MOLALITY)" "Log(MOLES OF SOLID)" + -chart_title "Evaporating Black Sea water" + -start + 10 graph_x 1 / tot("water") + 20 graph_y log10(tot("Na")), log10(tot("K")), log10(tot("Mg")), log10(tot("Ca")), log10(tot("Cl")), log10(tot("S")) + 30 if equi("Calcite") > 1e-5 then graph_sy log10(equi("Calcite")) else graph_sy -5 + 35 if equi("Gypsum") > 1e-5 then graph_sy log10(equi("Gypsum")) else graph_sy -5 + 40 if equi("Anhydrite") > 1e-5 then graph_sy log10(equi("Anhydrite")) else graph_sy -5 + 50 if equi("Halite") > 1e-5 then graph_sy log10(equi("Halite")) else graph_sy -5 + 60 if equi("Glauberite") > 1e-5 then graph_sy log10(equi("Glauberite")) else graph_sy -5 + 70 if equi("Polyhalite") > 1e-5 then graph_sy log10(equi("Polyhalite")) else graph_sy -5 + 80 if STEP_NO > 20 THEN PRINT "x", "Na", "K", "Mg", "Ca", "Cl", "S" + 90 if STEP_NO > 20 THEN PRINT 1 / tot("water"), (tot("Na")), (tot("K")), (tot("Mg")), (tot("Ca")), (tot("Cl")), (tot("S")) + -end + REACTION + H2O -1 + 0 36 3*4 6*1 2*0.25 0.176 4*0.05 5*0.03 + INCREMENTAL_REACTIONS true + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Black Sea water + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.401e-004 4.401e-004 + C 8.426e-004 8.426e-004 Equilibrium with CO2(g) + Ca 5.841e-003 5.841e-003 + Cl 2.930e-001 2.930e-001 + K 4.960e-003 4.960e-003 + Mg 2.807e-002 2.807e-002 + Na 2.544e-001 2.544e-001 + S(6) 1.527e-002 1.527e-002 + +----------------------------Description of solution---------------------------- + + pH = 8.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 31361 + Density (g/cm3) = 1.01093 + Activity of water = 0.990 + Ionic strength = 3.752e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 8.703e-004 + Total CO2 (mol/kg) = 8.426e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.34 + Iterations = 9 + Gamma iterations = 3 + Osmotic coefficient = 0.89852 + Density of water = 0.99706 + Total H = 1.110132e+002 + Total O = 5.556982e+001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.658e-006 9.949e-007 -5.780 -6.002 -0.222 + H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 + H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 +Br 4.401e-004 + Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 +C(4) 8.426e-004 + HCO3- 7.975e-004 4.902e-004 -3.098 -3.310 -0.211 + CO3-2 1.598e-005 2.244e-006 -4.796 -5.649 -0.853 + MgCO3 1.429e-005 1.429e-005 -4.845 -4.845 0.000 + CO2 1.010e-005 1.077e-005 -4.996 -4.968 0.028 + CaCO3 4.680e-006 4.680e-006 -5.330 -5.330 0.000 +Ca 5.841e-003 + Ca+2 5.837e-003 1.472e-003 -2.234 -2.832 -0.598 + CaCO3 4.680e-006 4.680e-006 -5.330 -5.330 0.000 +Cl 2.930e-001 + Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 +K 4.960e-003 + K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 +Mg 2.807e-002 + Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 + MgCO3 1.429e-005 1.429e-005 -4.845 -4.845 0.000 + MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 +Na 2.544e-001 + Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 +S(6) 1.527e-002 + SO4-2 1.527e-002 2.118e-003 -1.816 -2.674 -0.858 + HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -1.14 -5.51 -4.36 CaSO4 + Aragonite -0.26 -8.48 -8.22 CaCO3 + Arcanite -5.83 -7.61 -1.78 K2SO4 + Bischofite -8.02 -3.57 4.46 MgCl2:6H2O + Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.25 -14.13 -10.88 Mg(OH)2 + Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 + Calcite -0.07 -8.48 -8.41 CaCO3 + Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 0.83 -16.25 -17.08 CaMg(CO3)2 + Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O + Gaylussite -6.20 -15.62 -9.42 CaNa2(CO3)2:5H2O + Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 + Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2 + Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O + H2O(g) -1.51 -0.00 1.51 H2O + Halite -3.01 -1.44 1.57 NaCl + Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O + Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O + Kalicinite -6.06 -16.12 -10.06 KHCO3 + Kieserite -4.68 -4.80 -0.12 MgSO4:H2O + Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O + Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.06 -7.77 -7.83 MgCO3 + Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O + Misenite -75.64 -86.45 -10.81 K8H6(SO4)7 + Nahcolite -3.64 -14.39 -10.74 NaHCO3 + Natron -6.34 -7.16 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.79 -5.17 MgCO3:3H2O + Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O + Pirssonite -6.38 -15.61 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.65 -14.84 -5.19 Ca(OH)2 + Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O + Sylvite -4.07 -3.17 0.90 KCl + Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O + Trona -10.13 -21.51 -11.38 Na3H(CO3)2:2H2O + + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 0.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -1.14 -5.51 -4.36 0.000e+000 0 0.000e+000 +Bischofite -8.02 -3.57 4.46 0.000e+000 0 0.000e+000 +Calcite -0.07 -8.48 -8.41 0.000e+000 0 0.000e+000 +Carnallite -11.07 -6.74 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 0.000e+000 +Epsomite -2.95 -4.83 -1.88 0.000e+000 0 0.000e+000 +Glauberite -4.41 -9.65 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.93 -5.51 -4.58 0.000e+000 0 0.000e+000 +Halite -3.01 -1.44 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -3.19 -4.82 -1.63 0.000e+000 0 0.000e+000 +Kieserite -4.68 -4.80 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -9.68 -23.43 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.401e-004 4.401e-004 + C 8.426e-004 8.426e-004 + Ca 5.841e-003 5.841e-003 + Cl 2.930e-001 2.930e-001 + K 4.960e-003 4.960e-003 + Mg 2.807e-002 2.807e-002 + Na 2.544e-001 2.544e-001 + S 1.527e-002 1.527e-002 + +----------------------------Description of solution---------------------------- + + pH = 8.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 31361 + Density (g/cm3) = 1.01093 + Activity of water = 0.990 + Ionic strength = 3.752e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 8.703e-004 + Total CO2 (mol/kg) = 8.426e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.34 + Iterations = 1 + Gamma iterations = 1 + Osmotic coefficient = 0.89852 + Density of water = 0.99706 + Total H = 1.110132e+002 + Total O = 5.556982e+001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.658e-006 9.949e-007 -5.780 -6.002 -0.222 + H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 + H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 +Br 4.401e-004 + Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 +C(4) 8.426e-004 + HCO3- 7.975e-004 4.902e-004 -3.098 -3.310 -0.211 + CO3-2 1.598e-005 2.244e-006 -4.796 -5.649 -0.853 + MgCO3 1.429e-005 1.429e-005 -4.845 -4.845 0.000 + CO2 1.010e-005 1.077e-005 -4.996 -4.968 0.028 + CaCO3 4.680e-006 4.680e-006 -5.330 -5.330 0.000 +Ca 5.841e-003 + Ca+2 5.837e-003 1.472e-003 -2.234 -2.832 -0.598 + CaCO3 4.680e-006 4.680e-006 -5.330 -5.330 0.000 +Cl 2.930e-001 + Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 +K 4.960e-003 + K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 +Mg 2.807e-002 + Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 + MgCO3 1.429e-005 1.429e-005 -4.845 -4.845 0.000 + MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 +Na 2.544e-001 + Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 +S(6) 1.527e-002 + SO4-2 1.527e-002 2.118e-003 -1.816 -2.674 -0.858 + HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -1.14 -5.51 -4.36 CaSO4 + Aragonite -0.26 -8.48 -8.22 CaCO3 + Arcanite -5.83 -7.61 -1.78 K2SO4 + Bischofite -8.02 -3.57 4.46 MgCl2:6H2O + Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.25 -14.13 -10.88 Mg(OH)2 + Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 + Calcite -0.07 -8.48 -8.41 CaCO3 + Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 0.83 -16.25 -17.08 CaMg(CO3)2 + Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O + Gaylussite -6.20 -15.62 -9.42 CaNa2(CO3)2:5H2O + Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 + Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2 + Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O + H2O(g) -1.51 -0.00 1.51 H2O + Halite -3.01 -1.44 1.57 NaCl + Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O + Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O + Kalicinite -6.06 -16.12 -10.06 KHCO3 + Kieserite -4.68 -4.80 -0.12 MgSO4:H2O + Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O + Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.06 -7.77 -7.83 MgCO3 + Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O + Misenite -75.64 -86.45 -10.81 K8H6(SO4)7 + Nahcolite -3.64 -14.39 -10.74 NaHCO3 + Natron -6.34 -7.16 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.79 -5.17 MgCO3:3H2O + Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O + Pirssonite -6.38 -15.61 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.65 -14.84 -5.19 Ca(OH)2 + Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O + Sylvite -4.07 -3.17 0.90 KCl + Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O + Trona -10.13 -21.51 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 2. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 3.600e+001 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.65 -5.01 -4.36 0.000e+000 0 0.000e+000 +Bischofite -6.82 -2.36 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 0.000e+000 3.015e-004 3.015e-004 +Carnallite -9.04 -4.71 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 2.873e-004 +Epsomite -2.45 -4.34 -1.88 0.000e+000 0 0.000e+000 +Glauberite -2.91 -8.15 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.45 -5.03 -4.58 0.000e+000 0 0.000e+000 +Halite -2.16 -0.59 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -2.69 -4.32 -1.63 0.000e+000 0 0.000e+000 +Kieserite -4.14 -4.26 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -7.21 -20.95 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.252e-003 4.401e-004 + C 7.220e-004 2.537e-004 + Ca 1.576e-002 5.540e-003 + Cl 8.339e-001 2.930e-001 + K 1.411e-002 4.960e-003 + Mg 7.987e-002 2.807e-002 + Na 7.238e-001 2.544e-001 + S 4.345e-002 1.527e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.846 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 70310 + Density (g/cm3) = 1.03530 + Activity of water = 0.972 + Ionic strength = 1.065e+000 + Mass of water (kg) = 3.514e-001 + Total alkalinity (eq/kg) = 7.605e-004 + Total CO2 (mol/kg) = 7.220e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 14 + Gamma iterations = 3 + Osmotic coefficient = 0.91486 + Density of water = 0.99706 + Total H = 3.901323e+001 + Total O = 1.956834e+001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.460e-006 6.853e-007 -5.836 -6.164 -0.328 + H+ 1.627e-008 1.425e-008 -7.789 -7.846 -0.058 + H2O 5.551e+001 9.722e-001 1.744 -0.012 0.000 +Br 1.252e-003 + Br- 1.252e-003 7.911e-004 -2.902 -3.102 -0.200 +C(4) 7.220e-004 + HCO3- 6.692e-004 3.377e-004 -3.174 -3.472 -0.297 + CO3-2 1.928e-005 1.085e-006 -4.715 -5.965 -1.250 + MgCO3 1.899e-005 1.899e-005 -4.721 -4.721 0.000 + CO2 8.981e-006 1.077e-005 -5.047 -4.968 0.079 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Ca 1.576e-002 + Ca+2 1.576e-002 3.618e-003 -1.803 -2.442 -0.639 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 8.339e-001 + Cl- 8.339e-001 4.997e-001 -0.079 -0.301 -0.222 +K 1.411e-002 + K+ 1.411e-002 8.942e-003 -1.850 -2.049 -0.198 +Mg 7.987e-002 + Mg+2 7.985e-002 2.066e-002 -1.098 -1.685 -0.587 + MgCO3 1.899e-005 1.899e-005 -4.721 -4.721 0.000 + MgOH+ 2.219e-006 2.188e-006 -5.654 -5.660 -0.006 +Na 7.238e-001 + Na+ 7.238e-001 5.131e-001 -0.140 -0.290 -0.149 +S(6) 4.345e-002 + SO4-2 4.345e-002 2.722e-003 -1.362 -2.565 -1.203 + HSO4- 6.053e-009 3.695e-009 -8.218 -8.432 -0.214 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.65 -5.01 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -4.89 -6.66 -1.78 K2SO4 + Bischofite -6.82 -2.36 4.46 MgCl2:6H2O + Bloedite -5.10 -7.44 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.13 -14.01 -10.88 Mg(OH)2 + Burkeite -12.06 -12.83 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -9.04 -4.71 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 1.03 -16.06 -17.08 CaMg(CO3)2 + Epsomite -2.45 -4.34 -1.88 MgSO4:7H2O + Gaylussite -5.59 -15.01 -9.42 CaNa2(CO3)2:5H2O + Glaserite -7.76 -11.57 -3.80 NaK3(SO4)2 + Glauberite -2.91 -8.15 -5.25 Na2Ca(SO4)2 + Gypsum -0.45 -5.03 -4.58 CaSO4:2H2O + H2O(g) -1.52 -0.01 1.51 H2O + Halite -2.16 -0.59 1.57 NaCl + Hexahydrite -2.69 -4.32 -1.63 MgSO4:6H2O + Kainite -6.44 -6.64 -0.19 KMgClSO4:3H2O + Kalicinite -5.80 -15.86 -10.06 KHCO3 + Kieserite -4.14 -4.26 -0.12 MgSO4:H2O + Labile_S -5.65 -11.32 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.41 -4.30 -0.89 MgSO4:4H2O + Leonite -6.98 -10.96 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.18 -7.65 -7.83 MgCO3 + Mirabilite -2.05 -3.27 -1.21 Na2SO4:10H2O + Misenite -70.62 -81.42 -10.81 K8H6(SO4)7 + Nahcolite -3.36 -14.10 -10.74 NaHCO3 + Natron -5.84 -6.67 -0.82 Na2CO3:10H2O + Nesquehonite -2.52 -7.69 -5.17 MgCO3:3H2O + Pentahydrite -3.03 -4.31 -1.28 MgSO4:5H2O + Pirssonite -5.74 -14.98 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -7.21 -20.95 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.58 -14.77 -5.19 Ca(OH)2 + Schoenite -6.66 -10.99 -4.33 K2Mg(SO4)2:6H2O + Sylvite -3.25 -2.35 0.90 KCl + Syngenite -4.23 -11.68 -7.45 K2Ca(SO4)2:H2O + Trona -9.29 -20.67 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 3. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 4.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.53 -4.89 -4.36 0.000e+000 0 0.000e+000 +Bischofite -6.53 -2.07 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 3.015e-004 3.363e-004 3.478e-005 +Carnallite -8.57 -4.24 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 3.231e-005 +Epsomite -2.35 -4.23 -1.88 0.000e+000 0 0.000e+000 +Glauberite -2.57 -7.81 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.34 -4.92 -4.58 0.000e+000 0 0.000e+000 +Halite -1.96 -0.39 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -2.58 -4.21 -1.63 0.000e+000 0 0.000e+000 +Kieserite -4.01 -4.13 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -6.65 -20.39 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.575e-003 4.401e-004 + C 6.681e-004 1.866e-004 + Ca 1.970e-002 5.505e-003 + Cl 1.049e+000 2.930e-001 + K 1.775e-002 4.960e-003 + Mg 1.005e-001 2.807e-002 + Na 9.105e-001 2.544e-001 + S 5.466e-002 1.527e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.792 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 82662 + Density (g/cm3) = 1.04469 + Activity of water = 0.965 + Ionic strength = 1.339e+000 + Mass of water (kg) = 2.794e-001 + Total alkalinity (eq/kg) = 7.077e-004 + Total CO2 (mol/kg) = 6.681e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92627 + Density of water = 0.99706 + Total H = 3.101323e+001 + Total O = 1.556817e+001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.366e-006 5.999e-007 -5.864 -6.222 -0.358 + H+ 1.721e-008 1.616e-008 -7.764 -7.792 -0.027 + H2O 5.551e+001 9.647e-001 1.744 -0.016 0.000 +Br 1.575e-003 + Br- 1.575e-003 9.876e-004 -2.803 -3.005 -0.203 +C(4) 6.681e-004 + HCO3- 6.153e-004 2.956e-004 -3.211 -3.529 -0.318 + MgCO3 1.953e-005 1.953e-005 -4.709 -4.709 0.000 + CO3-2 1.915e-005 8.377e-007 -4.718 -6.077 -1.359 + CO2 8.571e-006 1.077e-005 -5.067 -4.968 0.099 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Ca 1.970e-002 + Ca+2 1.970e-002 4.685e-003 -1.706 -2.329 -0.624 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 1.049e+000 + Cl- 1.049e+000 6.161e-001 0.021 -0.210 -0.231 +K 1.775e-002 + K+ 1.775e-002 1.112e-002 -1.751 -1.954 -0.203 +Mg 1.005e-001 + Mg+2 1.005e-001 2.751e-002 -0.998 -1.561 -0.563 + MgCO3 1.953e-005 1.953e-005 -4.709 -4.709 0.000 + MgOH+ 2.590e-006 2.550e-006 -5.587 -5.593 -0.007 +Na 9.105e-001 + Na+ 9.105e-001 6.539e-001 -0.041 -0.185 -0.144 +S(6) 5.466e-002 + SO4-2 5.466e-002 2.769e-003 -1.262 -2.558 -1.295 + HSO4- 7.171e-009 4.262e-009 -8.144 -8.370 -0.226 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.53 -4.89 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -4.69 -6.47 -1.78 K2SO4 + Bischofite -6.53 -2.07 4.46 MgCl2:6H2O + Bloedite -4.76 -7.11 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.12 -14.00 -10.88 Mg(OH)2 + Burkeite -11.53 -12.30 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -8.57 -4.24 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 1.04 -16.04 -17.08 CaMg(CO3)2 + Epsomite -2.35 -4.23 -1.88 MgSO4:7H2O + Gaylussite -5.51 -14.93 -9.42 CaNa2(CO3)2:5H2O + Glaserite -7.36 -11.16 -3.80 NaK3(SO4)2 + Glauberite -2.57 -7.81 -5.25 Na2Ca(SO4)2 + Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O + H2O(g) -1.53 -0.02 1.51 H2O + Halite -1.96 -0.39 1.57 NaCl + Hexahydrite -2.58 -4.21 -1.63 MgSO4:6H2O + Kainite -6.14 -6.33 -0.19 KMgClSO4:3H2O + Kalicinite -5.76 -15.82 -10.06 KHCO3 + Kieserite -4.01 -4.13 -0.12 MgSO4:H2O + Labile_S -5.10 -10.77 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.29 -4.18 -0.89 MgSO4:4H2O + Leonite -6.67 -10.65 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.20 -7.64 -7.83 MgCO3 + Mirabilite -1.87 -3.08 -1.21 Na2SO4:10H2O + Misenite -69.48 -80.29 -10.81 K8H6(SO4)7 + Nahcolite -3.31 -14.05 -10.74 NaHCO3 + Natron -5.78 -6.60 -0.82 Na2CO3:10H2O + Nesquehonite -2.52 -7.68 -5.17 MgCO3:3H2O + Pentahydrite -2.91 -4.20 -1.28 MgSO4:5H2O + Pirssonite -5.65 -14.88 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -6.65 -20.39 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.58 -14.77 -5.19 Ca(OH)2 + Schoenite -6.35 -10.68 -4.33 K2Mg(SO4)2:6H2O + Sylvite -3.06 -2.16 0.90 KCl + Syngenite -3.92 -11.37 -7.45 K2Ca(SO4)2:H2O + Trona -9.15 -20.53 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 4. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 4.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.36 -4.72 -4.36 0.000e+000 0 0.000e+000 +Bischofite -6.14 -1.68 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 3.363e-004 3.697e-004 3.340e-005 +Carnallite -7.93 -3.60 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 3.085e-005 +Epsomite -2.20 -4.08 -1.88 0.000e+000 0 0.000e+000 +Glauberite -2.11 -7.36 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.18 -4.76 -4.58 0.000e+000 0 0.000e+000 +Halite -1.70 -0.13 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -2.43 -4.06 -1.63 0.000e+000 0 0.000e+000 +Kieserite -3.83 -3.95 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -5.88 -19.62 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.123e-003 4.401e-004 + C 5.904e-004 1.224e-004 + Ca 2.639e-002 5.471e-003 + Cl 1.414e+000 2.930e-001 + K 2.393e-002 4.960e-003 + Mg 1.354e-001 2.807e-002 + Na 1.227e+000 2.544e-001 + S 7.366e-002 1.527e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.709 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 102616 + Density (g/cm3) = 1.06025 + Activity of water = 0.952 + Ionic strength = 1.805e+000 + Mass of water (kg) = 2.073e-001 + Total alkalinity (eq/kg) = 6.315e-004 + Total CO2 (mol/kg) = 5.904e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 9 + Gamma iterations = 3 + Osmotic coefficient = 0.94891 + Density of water = 0.99706 + Total H = 2.301323e+001 + Total O = 1.156801e+001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.229e-006 4.896e-007 -5.911 -6.310 -0.400 + H+ 1.826e-008 1.953e-008 -7.738 -7.709 0.029 + H2O 5.551e+001 9.516e-001 1.744 -0.022 0.000 +Br 2.123e-003 + Br- 2.123e-003 1.331e-003 -2.673 -2.876 -0.203 +C(4) 5.904e-004 + HCO3- 5.381e-004 2.412e-004 -3.269 -3.618 -0.348 + MgCO3 2.036e-005 2.036e-005 -4.691 -4.691 0.000 + CO3-2 1.854e-005 5.657e-007 -4.732 -6.247 -1.516 + CO2 7.918e-006 1.077e-005 -5.101 -4.968 0.133 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Ca 2.639e-002 + Ca+2 2.639e-002 6.937e-003 -1.579 -2.159 -0.580 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 1.414e+000 + Cl- 1.414e+000 8.132e-001 0.150 -0.090 -0.240 +K 2.393e-002 + K+ 2.393e-002 1.487e-002 -1.621 -1.828 -0.207 +Mg 1.354e-001 + Mg+2 1.354e-001 4.247e-002 -0.868 -1.372 -0.504 + MgCO3 2.036e-005 2.036e-005 -4.691 -4.691 0.000 + MgOH+ 3.324e-006 3.213e-006 -5.478 -5.493 -0.015 +Na 1.227e+000 + Na+ 1.227e+000 9.120e-001 0.089 -0.040 -0.129 +S(6) 7.366e-002 + SO4-2 7.366e-002 2.760e-003 -1.133 -2.559 -1.426 + HSO4- 8.960e-009 5.133e-009 -8.048 -8.290 -0.242 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.36 -4.72 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -4.44 -6.21 -1.78 K2SO4 + Bischofite -6.14 -1.68 4.46 MgCl2:6H2O + Bloedite -4.31 -6.66 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.11 -13.99 -10.88 Mg(OH)2 + Burkeite -10.83 -11.61 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -7.93 -3.60 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 1.06 -16.03 -17.08 CaMg(CO3)2 + Epsomite -2.20 -4.08 -1.88 MgSO4:7H2O + Gaylussite -5.42 -14.84 -9.42 CaNa2(CO3)2:5H2O + Glaserite -6.84 -10.64 -3.80 NaK3(SO4)2 + Glauberite -2.11 -7.36 -5.25 Na2Ca(SO4)2 + Gypsum -0.18 -4.76 -4.58 CaSO4:2H2O + H2O(g) -1.53 -0.02 1.51 H2O + Halite -1.70 -0.13 1.57 NaCl + Hexahydrite -2.43 -4.06 -1.63 MgSO4:6H2O + Kainite -5.72 -5.91 -0.19 KMgClSO4:3H2O + Kalicinite -5.73 -15.78 -10.06 KHCO3 + Kieserite -3.83 -3.95 -0.12 MgSO4:H2O + Labile_S -4.37 -10.04 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.13 -4.02 -0.89 MgSO4:4H2O + Leonite -6.25 -10.23 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.21 -7.62 -7.83 MgCO3 + Mirabilite -1.64 -2.85 -1.21 Na2SO4:10H2O + Misenite -67.99 -78.79 -10.81 K8H6(SO4)7 + Nahcolite -3.25 -14.00 -10.74 NaHCO3 + Natron -5.72 -6.54 -0.82 Na2CO3:10H2O + Nesquehonite -2.52 -7.68 -5.17 MgCO3:3H2O + Pentahydrite -2.75 -4.04 -1.28 MgSO4:5H2O + Pirssonite -5.54 -14.78 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -5.88 -19.62 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.59 -14.78 -5.19 Ca(OH)2 + Schoenite -5.95 -10.28 -4.33 K2Mg(SO4)2:6H2O + Sylvite -2.82 -1.92 0.90 KCl + Syngenite -3.51 -10.95 -7.45 K2Ca(SO4)2:H2O + Trona -8.98 -20.37 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 5. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 4.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.15 -4.51 -4.36 0.000e+000 0 0.000e+000 +Bischofite -5.51 -1.05 4.46 0.000e+000 0 0.000e+000 +Calcite -0.00 -8.41 -8.41 3.697e-004 3.977e-004 2.803e-005 +Carnallite -6.93 -2.60 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 2.621e-005 +Epsomite -1.99 -3.87 -1.88 0.000e+000 0 0.000e+000 +Glauberite -1.49 -6.73 -5.25 0.000e+000 0 0.000e+000 +Gypsum 0.00 -4.58 -4.58 0.000e+000 7.529e-004 7.529e-004 +Halite -1.29 0.28 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -2.20 -3.84 -1.63 0.000e+000 0 0.000e+000 +Kieserite -3.54 -3.66 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -4.85 -18.59 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.255e-003 4.401e-004 + C 5.041e-004 6.816e-005 + Ca 3.469e-002 4.691e-003 + Cl 2.167e+000 2.930e-001 + K 3.668e-002 4.960e-003 + Mg 2.076e-001 2.807e-002 + Na 1.881e+000 2.544e-001 + S 1.074e-001 1.452e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.590 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 148314 + Density (g/cm3) = 1.09053 + Activity of water = 0.923 + Ionic strength = 2.744e+000 + Mass of water (kg) = 1.352e-001 + Total alkalinity (eq/kg) = 5.536e-004 + Total CO2 (mol/kg) = 5.041e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 11 + Gamma iterations = 4 + Osmotic coefficient = 1.00525 + Density of water = 0.99706 + Total H = 1.501022e+001 + Total O = 7.563357e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.054e-006 3.603e-007 -5.977 -6.443 -0.466 + H+ 1.781e-008 2.573e-008 -7.749 -7.590 0.160 + H2O 5.551e+001 9.228e-001 1.744 -0.035 0.000 +Br 3.255e-003 + Br- 3.255e-003 2.101e-003 -2.487 -2.677 -0.190 +C(4) 5.041e-004 + HCO3- 4.480e-004 1.775e-004 -3.349 -3.751 -0.402 + MgCO3 2.549e-005 2.549e-005 -4.594 -4.594 0.000 + CO3-2 1.837e-005 3.160e-007 -4.736 -6.500 -1.764 + CO2 6.744e-006 1.077e-005 -5.171 -4.968 0.203 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Ca 3.469e-002 + Ca+2 3.469e-002 1.242e-002 -1.460 -1.906 -0.446 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 2.167e+000 + Cl- 2.167e+000 1.231e+000 0.336 0.090 -0.246 +K 3.668e-002 + K+ 3.668e-002 2.315e-002 -1.436 -1.636 -0.200 +Mg 2.076e-001 + Mg+2 2.076e-001 9.521e-002 -0.683 -1.021 -0.338 + MgCO3 2.549e-005 2.549e-005 -4.594 -4.594 0.000 + MgOH+ 5.834e-006 5.301e-006 -5.234 -5.276 -0.042 +Na 1.881e+000 + Na+ 1.881e+000 1.550e+000 0.274 0.190 -0.084 +S(6) 1.074e-001 + SO4-2 1.074e-001 2.484e-003 -0.969 -2.605 -1.636 + HSO4- 1.125e-008 6.089e-009 -7.949 -8.215 -0.267 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.15 -4.51 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -4.10 -5.88 -1.78 K2SO4 + Bischofite -5.51 -1.05 4.46 MgCl2:6H2O + Bloedite -3.64 -5.99 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.03 -13.91 -10.88 Mg(OH)2 + Burkeite -9.80 -10.57 -0.77 Na6CO3(SO4)2 + Calcite -0.00 -8.41 -8.41 CaCO3 + Carnallite -6.93 -2.60 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 1.16 -15.93 -17.08 CaMg(CO3)2 + Epsomite -1.99 -3.87 -1.88 MgSO4:7H2O + Gaylussite -5.28 -14.70 -9.42 CaNa2(CO3)2:5H2O + Glaserite -6.12 -9.93 -3.80 NaK3(SO4)2 + Glauberite -1.49 -6.73 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.54 -0.03 1.51 H2O + Halite -1.29 0.28 1.57 NaCl + Hexahydrite -2.20 -3.84 -1.63 MgSO4:6H2O + Kainite -5.08 -5.28 -0.19 KMgClSO4:3H2O + Kalicinite -5.67 -15.73 -10.06 KHCO3 + Kieserite -3.54 -3.66 -0.12 MgSO4:H2O + Labile_S -3.36 -9.03 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.88 -3.77 -0.89 MgSO4:4H2O + Leonite -5.66 -9.64 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.31 -7.52 -7.83 MgCO3 + Mirabilite -1.36 -2.57 -1.21 Na2SO4:10H2O + Misenite -66.05 -76.86 -10.81 K8H6(SO4)7 + Nahcolite -3.16 -13.90 -10.74 NaHCO3 + Natron -5.64 -6.47 -0.82 Na2CO3:10H2O + Nesquehonite -2.46 -7.63 -5.17 MgCO3:3H2O + Pentahydrite -2.52 -3.80 -1.28 MgSO4:5H2O + Pirssonite -5.36 -14.60 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -4.85 -18.59 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.60 -14.79 -5.19 Ca(OH)2 + Schoenite -5.38 -9.71 -4.33 K2Mg(SO4)2:6H2O + Sylvite -2.45 -1.55 0.90 KCl + Syngenite -2.97 -10.42 -7.45 K2Ca(SO4)2:H2O + Trona -8.71 -20.09 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 6. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.14 -4.50 -4.36 0.000e+000 0 0.000e+000 +Bischofite -5.27 -0.82 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 3.977e-004 4.019e-004 4.198e-006 +Carnallite -6.56 -2.23 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 4.528e-006 +Epsomite -1.92 -3.81 -1.88 0.000e+000 0 0.000e+000 +Glauberite -1.34 -6.59 -5.25 0.000e+000 0 0.000e+000 +Gypsum 0.00 -4.58 -4.58 7.529e-004 1.573e-003 8.205e-004 +Halite -1.14 0.43 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -2.13 -3.76 -1.63 0.000e+000 0 0.000e+000 +Kieserite -3.43 -3.56 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -4.63 -18.37 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.756e-003 4.401e-004 + C 5.073e-004 5.944e-005 + Ca 3.300e-002 3.866e-003 + Cl 2.501e+000 2.930e-001 + K 4.233e-002 4.960e-003 + Mg 2.396e-001 2.807e-002 + Na 2.171e+000 2.544e-001 + S 1.169e-001 1.370e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.568 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 174021 + Density (g/cm3) = 1.10286 + Activity of water = 0.909 + Ionic strength = 3.138e+000 + Mass of water (kg) = 1.172e-001 + Total alkalinity (eq/kg) = 5.673e-004 + Total CO2 (mol/kg) = 5.073e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 9 + Gamma iterations = 4 + Osmotic coefficient = 1.03297 + Density of water = 0.99706 + Total H = 1.300694e+001 + Total O = 6.558413e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.039e-006 3.375e-007 -5.983 -6.472 -0.488 + H+ 1.625e-008 2.707e-008 -7.789 -7.568 0.222 + H2O 5.551e+001 9.093e-001 1.744 -0.041 0.000 +Br 3.756e-003 + Br- 3.756e-003 2.474e-003 -2.425 -2.607 -0.181 +C(4) 5.073e-004 + HCO3- 4.436e-004 1.663e-004 -3.353 -3.779 -0.426 + MgCO3 3.187e-005 3.187e-005 -4.497 -4.497 0.000 + CO3-2 1.995e-005 2.813e-007 -4.700 -6.551 -1.851 + CO2 6.300e-006 1.077e-005 -5.201 -4.968 0.233 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Ca 3.300e-002 + Ca+2 3.299e-002 1.395e-002 -1.482 -1.855 -0.374 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 2.501e+000 + Cl- 2.501e+000 1.423e+000 0.398 0.153 -0.245 +K 4.233e-002 + K+ 4.233e-002 2.712e-002 -1.373 -1.567 -0.193 +Mg 2.396e-001 + Mg+2 2.395e-001 1.337e-001 -0.621 -0.874 -0.253 + MgCO3 3.187e-005 3.187e-005 -4.497 -4.497 0.000 + MgOH+ 7.881e-006 6.973e-006 -5.103 -5.157 -0.053 +Na 2.171e+000 + Na+ 2.171e+000 1.889e+000 0.337 0.276 -0.060 +S(6) 1.169e-001 + SO4-2 1.169e-001 2.278e-003 -0.932 -2.643 -1.710 + HSO4- 1.109e-008 5.873e-009 -7.955 -8.231 -0.276 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.14 -4.50 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -4.00 -5.78 -1.78 K2SO4 + Bischofite -5.27 -0.82 4.46 MgCl2:6H2O + Bloedite -3.42 -5.77 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.94 -13.82 -10.88 Mg(OH)2 + Burkeite -9.41 -10.18 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -6.56 -2.23 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 1.25 -15.83 -17.08 CaMg(CO3)2 + Epsomite -1.92 -3.81 -1.88 MgSO4:7H2O + Gaylussite -5.19 -14.61 -9.42 CaNa2(CO3)2:5H2O + Glaserite -5.91 -9.71 -3.80 NaK3(SO4)2 + Glauberite -1.34 -6.59 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.55 -0.04 1.51 H2O + Halite -1.14 0.43 1.57 NaCl + Hexahydrite -2.13 -3.76 -1.63 MgSO4:6H2O + Kainite -4.86 -5.05 -0.19 KMgClSO4:3H2O + Kalicinite -5.63 -15.69 -10.06 KHCO3 + Kieserite -3.43 -3.56 -0.12 MgSO4:H2O + Labile_S -3.09 -8.76 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.79 -3.68 -0.89 MgSO4:4H2O + Leonite -5.48 -9.46 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.41 -7.42 -7.83 MgCO3 + Mirabilite -1.29 -2.50 -1.21 Na2SO4:10H2O + Misenite -65.63 -76.44 -10.81 K8H6(SO4)7 + Nahcolite -3.10 -13.84 -10.74 NaHCO3 + Natron -5.59 -6.41 -0.82 Na2CO3:10H2O + Nesquehonite -2.38 -7.55 -5.17 MgCO3:3H2O + Pentahydrite -2.44 -3.72 -1.28 MgSO4:5H2O + Pirssonite -5.25 -14.49 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -4.63 -18.37 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.61 -14.80 -5.19 Ca(OH)2 + Schoenite -5.21 -9.54 -4.33 K2Mg(SO4)2:6H2O + Sylvite -2.31 -1.41 0.90 KCl + Syngenite -2.87 -10.32 -7.45 K2Ca(SO4)2:H2O + Trona -8.54 -19.92 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 7. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.12 -4.48 -4.36 0.000e+000 0 0.000e+000 +Bischofite -4.98 -0.52 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 4.019e-004 4.058e-004 3.863e-006 +Carnallite -6.11 -1.78 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 4.511e-006 +Epsomite -1.84 -3.72 -1.88 0.000e+000 0 0.000e+000 +Glauberite -1.16 -6.40 -5.25 0.000e+000 0 0.000e+000 +Gypsum 0.00 -4.58 -4.58 1.573e-003 2.446e-003 8.727e-004 +Halite -0.96 0.61 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -2.04 -3.67 -1.63 0.000e+000 0 0.000e+000 +Kieserite -3.30 -3.42 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -4.34 -18.08 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.440e-003 4.401e-004 + C 5.152e-004 5.106e-005 + Ca 3.016e-002 2.989e-003 + Cl 2.957e+000 2.930e-001 + K 5.004e-002 4.960e-003 + Mg 2.832e-001 2.807e-002 + Na 2.566e+000 2.544e-001 + S 1.294e-001 1.282e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.539 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 218830 + Density (g/cm3) = 1.11922 + Activity of water = 0.890 + Ionic strength = 3.674e+000 + Mass of water (kg) = 9.912e-002 + Total alkalinity (eq/kg) = 5.926e-004 + Total CO2 (mol/kg) = 5.152e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 9 + Gamma iterations = 4 + Osmotic coefficient = 1.07237 + Density of water = 0.99706 + Total H = 1.100345e+001 + Total O = 5.553156e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.016e-006 3.092e-007 -5.993 -6.510 -0.517 + H+ 1.423e-008 2.892e-008 -7.847 -7.539 0.308 + H2O 5.551e+001 8.902e-001 1.744 -0.051 0.000 +Br 4.440e-003 + Br- 4.440e-003 3.019e-003 -2.353 -2.520 -0.168 +C(4) 5.152e-004 + HCO3- 4.391e-004 1.523e-004 -3.357 -3.817 -0.460 + MgCO3 4.297e-005 4.297e-005 -4.367 -4.367 0.000 + CO3-2 2.185e-005 2.412e-007 -4.661 -6.618 -1.957 + CO2 5.742e-006 1.077e-005 -5.241 -4.968 0.273 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Ca 3.016e-002 + Ca+2 3.015e-002 1.627e-002 -1.521 -1.789 -0.268 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 2.957e+000 + Cl- 2.957e+000 1.693e+000 0.471 0.229 -0.242 +K 5.004e-002 + K+ 5.004e-002 3.292e-002 -1.301 -1.483 -0.182 +Mg 2.832e-001 + Mg+2 2.831e-001 2.102e-001 -0.548 -0.677 -0.129 + MgCO3 4.297e-005 4.297e-005 -4.367 -4.367 0.000 + MgOH+ 1.181e-005 1.005e-005 -4.928 -4.998 -0.070 +Na 2.566e+000 + Na+ 2.566e+000 2.421e+000 0.409 0.384 -0.025 +S(6) 1.294e-001 + SO4-2 1.294e-001 2.037e-003 -0.888 -2.691 -1.803 + HSO4- 1.089e-008 5.614e-009 -7.963 -8.251 -0.288 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.12 -4.48 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -3.88 -5.66 -1.78 K2SO4 + Bischofite -4.98 -0.52 4.46 MgCl2:6H2O + Bloedite -3.15 -5.49 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.82 -13.70 -10.88 Mg(OH)2 + Burkeite -8.92 -9.70 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -6.11 -1.78 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 1.38 -15.70 -17.08 CaMg(CO3)2 + Epsomite -1.84 -3.72 -1.88 MgSO4:7H2O + Gaylussite -5.09 -14.51 -9.42 CaNa2(CO3)2:5H2O + Glaserite -5.64 -9.45 -3.80 NaK3(SO4)2 + Glauberite -1.16 -6.40 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.56 -0.05 1.51 H2O + Halite -0.96 0.61 1.57 NaCl + Hexahydrite -2.04 -3.67 -1.63 MgSO4:6H2O + Kainite -4.58 -4.77 -0.19 KMgClSO4:3H2O + Kalicinite -5.58 -15.64 -10.06 KHCO3 + Kieserite -3.30 -3.42 -0.12 MgSO4:H2O + Labile_S -2.75 -8.43 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.68 -3.57 -0.89 MgSO4:4H2O + Leonite -5.25 -9.23 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.54 -7.29 -7.83 MgCO3 + Mirabilite -1.21 -2.43 -1.21 Na2SO4:10H2O + Misenite -65.12 -75.93 -10.81 K8H6(SO4)7 + Nahcolite -3.03 -13.77 -10.74 NaHCO3 + Natron -5.53 -6.35 -0.82 Na2CO3:10H2O + Nesquehonite -2.28 -7.45 -5.17 MgCO3:3H2O + Pentahydrite -2.34 -3.62 -1.28 MgSO4:5H2O + Pirssonite -5.12 -14.36 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -4.34 -18.08 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.62 -14.81 -5.19 Ca(OH)2 + Schoenite -5.00 -9.33 -4.33 K2Mg(SO4)2:6H2O + Sylvite -2.15 -1.25 0.90 KCl + Syngenite -2.74 -10.19 -7.45 K2Ca(SO4)2:H2O + Trona -8.34 -19.72 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 8. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.09 -4.45 -4.36 0.000e+000 0 0.000e+000 +Bischofite -4.60 -0.14 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 4.058e-004 4.088e-004 3.026e-006 +Carnallite -5.52 -1.19 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 4.477e-006 +Epsomite -1.73 -3.61 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.91 -6.15 -5.25 0.000e+000 0 0.000e+000 +Gypsum 0.00 -4.58 -4.58 2.446e-003 3.360e-003 9.141e-004 +Halite -0.72 0.85 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -1.91 -3.54 -1.63 0.000e+000 0 0.000e+000 +Kieserite -3.10 -3.22 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -3.95 -17.69 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 5.429e-003 4.401e-004 + C 5.373e-004 4.356e-005 + Ca 2.556e-002 2.072e-003 + Cl 3.615e+000 2.930e-001 + K 6.118e-002 4.960e-003 + Mg 3.462e-001 2.807e-002 + Na 3.138e+000 2.544e-001 + S 1.469e-001 1.191e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.500 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 286245 + Density (g/cm3) = 1.14204 + Activity of water = 0.861 + Ionic strength = 4.447e+000 + Mass of water (kg) = 8.107e-002 + Total alkalinity (eq/kg) = 6.499e-004 + Total CO2 (mol/kg) = 5.373e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 9 + Gamma iterations = 4 + Osmotic coefficient = 1.13202 + Density of water = 0.99706 + Total H = 8.999793e+000 + Total O = 4.547653e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 9.794e-007 2.732e-007 -6.009 -6.563 -0.554 + H+ 1.158e-008 3.166e-008 -7.936 -7.500 0.437 + H2O 5.551e+001 8.610e-001 1.744 -0.065 0.000 +Br 5.429e-003 + Br- 5.429e-003 3.891e-003 -2.265 -2.410 -0.145 +C(4) 5.373e-004 + HCO3- 4.367e-004 1.346e-004 -3.360 -3.871 -0.511 + MgCO3 6.591e-005 6.591e-005 -4.181 -4.181 0.000 + CO3-2 2.411e-005 1.947e-007 -4.618 -6.711 -2.093 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 5.024e-006 1.077e-005 -5.299 -4.968 0.331 +Ca 2.556e-002 + Ca+2 2.556e-002 2.016e-002 -1.593 -1.696 -0.103 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 3.615e+000 + Cl- 3.615e+000 2.104e+000 0.558 0.323 -0.235 +K 6.118e-002 + K+ 6.118e-002 4.214e-002 -1.213 -1.375 -0.162 +Mg 3.462e-001 + Mg+2 3.462e-001 3.995e-001 -0.461 -0.399 0.062 + MgCO3 6.591e-005 6.591e-005 -4.181 -4.181 0.000 + MgOH+ 2.105e-005 1.687e-005 -4.677 -4.773 -0.096 +Na 3.138e+000 + Na+ 3.138e+000 3.366e+000 0.497 0.527 0.031 +S(6) 1.469e-001 + SO4-2 1.469e-001 1.758e-003 -0.833 -2.755 -1.922 + HSO4- 1.068e-008 5.303e-009 -7.971 -8.275 -0.304 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.09 -4.45 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -3.73 -5.51 -1.78 K2SO4 + Bischofite -4.60 -0.14 4.46 MgCl2:6H2O + Bloedite -2.77 -5.11 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.65 -13.53 -10.88 Mg(OH)2 + Burkeite -8.29 -9.06 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -5.52 -1.19 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 1.57 -15.52 -17.08 CaMg(CO3)2 + Epsomite -1.73 -3.61 -1.88 MgSO4:7H2O + Gaylussite -4.97 -14.39 -9.42 CaNa2(CO3)2:5H2O + Glaserite -5.31 -9.11 -3.80 NaK3(SO4)2 + Glauberite -0.91 -6.15 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.57 -0.06 1.51 H2O + Halite -0.72 0.85 1.57 NaCl + Hexahydrite -1.91 -3.54 -1.63 MgSO4:6H2O + Kainite -4.21 -4.40 -0.19 KMgClSO4:3H2O + Kalicinite -5.53 -15.59 -10.06 KHCO3 + Kieserite -3.10 -3.22 -0.12 MgSO4:H2O + Labile_S -2.31 -7.98 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.53 -3.41 -0.89 MgSO4:4H2O + Leonite -4.94 -8.92 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.72 -7.11 -7.83 MgCO3 + Mirabilite -1.14 -2.35 -1.21 Na2SO4:10H2O + Misenite -64.48 -75.28 -10.81 K8H6(SO4)7 + Nahcolite -2.94 -13.68 -10.74 NaHCO3 + Natron -5.48 -6.31 -0.82 Na2CO3:10H2O + Nesquehonite -2.14 -7.30 -5.17 MgCO3:3H2O + Pentahydrite -2.19 -3.48 -1.28 MgSO4:5H2O + Pirssonite -4.96 -14.19 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -3.95 -17.69 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.63 -14.82 -5.19 Ca(OH)2 + Schoenite -4.72 -9.05 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.95 -1.05 0.90 KCl + Syngenite -2.57 -10.02 -7.45 K2Ca(SO4)2:H2O + Trona -8.09 -19.47 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 9. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.04 -4.40 -4.36 0.000e+000 0 0.000e+000 +Bischofite -4.07 0.39 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 4.088e-004 4.092e-004 4.426e-007 +Carnallite -4.72 -0.39 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 4.576e-006 +Epsomite -1.56 -3.44 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.53 -5.78 -5.25 0.000e+000 0 0.000e+000 +Gypsum 0.00 -4.58 -4.58 3.360e-003 4.267e-003 9.065e-004 +Halite -0.39 1.18 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -1.72 -3.35 -1.63 0.000e+000 0 0.000e+000 +Kieserite -2.78 -2.90 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -3.34 -17.09 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 6.984e-003 4.401e-004 + C 6.116e-004 3.854e-005 + Ca 1.849e-002 1.165e-003 + Cl 4.650e+000 2.930e-001 + K 7.870e-002 4.960e-003 + Mg 4.454e-001 2.807e-002 + Na 4.036e+000 2.544e-001 + S 1.746e-001 1.100e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.443 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 360816 + Density (g/cm3) = 1.17626 + Activity of water = 0.812 + Ionic strength = 5.663e+000 + Mass of water (kg) = 6.302e-002 + Total alkalinity (eq/kg) = 8.220e-004 + Total CO2 (mol/kg) = 6.116e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 + Iterations = 11 + Gamma iterations = 5 + Osmotic coefficient = 1.23104 + Density of water = 0.99706 + Total H = 6.996168e+000 + Total O = 3.542204e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 9.216e-007 2.260e-007 -6.035 -6.646 -0.611 + H+ 8.155e-009 3.609e-008 -8.089 -7.443 0.646 + H2O 5.551e+001 8.116e-001 1.744 -0.091 0.000 +Br 6.984e-003 + Br- 6.984e-003 5.501e-003 -2.156 -2.260 -0.104 +C(4) 6.116e-004 + HCO3- 4.457e-004 1.113e-004 -3.351 -3.953 -0.602 + MgCO3 1.296e-004 1.296e-004 -3.887 -3.887 0.000 + CO3-2 2.663e-005 1.413e-007 -4.575 -6.850 -2.275 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 4.072e-006 1.077e-005 -5.390 -4.968 0.422 +Ca 1.849e-002 + Ca+2 1.849e-002 2.778e-002 -1.733 -1.556 0.177 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 4.650e+000 + Cl- 4.650e+000 2.806e+000 0.667 0.448 -0.219 +K 7.870e-002 + K+ 7.870e-002 5.905e-002 -1.104 -1.229 -0.125 +Mg 4.454e-001 + Mg+2 4.452e-001 1.083e+000 -0.351 0.035 0.386 + MgCO3 1.296e-004 1.296e-004 -3.887 -3.887 0.000 + MgOH+ 5.175e-005 3.781e-005 -4.286 -4.422 -0.136 +Na 4.036e+000 + Na+ 4.036e+000 5.414e+000 0.606 0.734 0.128 +S(6) 1.746e-001 + SO4-2 1.746e-001 1.436e-003 -0.758 -2.843 -2.085 + HSO4- 1.056e-008 4.935e-009 -7.976 -8.307 -0.330 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.04 -4.40 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -3.52 -5.30 -1.78 K2SO4 + Bischofite -4.07 0.39 4.46 MgCl2:6H2O + Bloedite -2.20 -4.55 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.38 -13.26 -10.88 Mg(OH)2 + Burkeite -7.36 -8.13 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -4.72 -0.39 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 1.86 -15.22 -17.08 CaMg(CO3)2 + Epsomite -1.56 -3.44 -1.88 MgSO4:7H2O + Gaylussite -4.82 -14.24 -9.42 CaNa2(CO3)2:5H2O + Glaserite -4.84 -8.64 -3.80 NaK3(SO4)2 + Glauberite -0.53 -5.78 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.60 -0.09 1.51 H2O + Halite -0.39 1.18 1.57 NaCl + Hexahydrite -1.72 -3.35 -1.63 MgSO4:6H2O + Kainite -3.67 -3.86 -0.19 KMgClSO4:3H2O + Kalicinite -5.46 -15.52 -10.06 KHCO3 + Kieserite -2.78 -2.90 -0.12 MgSO4:H2O + Labile_S -1.66 -7.33 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.28 -3.17 -0.89 MgSO4:4H2O + Leonite -4.49 -8.47 -3.98 K2Mg(SO4)2:4H2O + Magnesite 1.02 -6.82 -7.83 MgCO3 + Mirabilite -1.07 -2.28 -1.21 Na2SO4:10H2O + Misenite -63.58 -74.39 -10.81 K8H6(SO4)7 + Nahcolite -2.82 -13.56 -10.74 NaHCO3 + Natron -5.46 -6.29 -0.82 Na2CO3:10H2O + Nesquehonite -1.92 -7.09 -5.17 MgCO3:3H2O + Pentahydrite -1.98 -3.26 -1.28 MgSO4:5H2O + Pirssonite -4.74 -13.97 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -3.34 -17.09 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.66 -14.85 -5.19 Ca(OH)2 + Schoenite -4.32 -8.65 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.68 -0.78 0.90 KCl + Syngenite -2.34 -9.79 -7.45 K2Ca(SO4)2:H2O + Trona -7.74 -19.12 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 10. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.36 -4.36 0.000e+000 5.007e-003 5.007e-003 +Bischofite -3.42 1.03 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 4.092e-004 3.987e-004 -1.051e-005 +Carnallite -3.74 0.59 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 4.965e-006 +Epsomite -1.31 -3.19 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.07 -5.31 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.04 -4.62 -4.58 4.267e-003 0 -4.267e-003 +Halite 0.00 1.57 1.57 0.000e+000 2.216e-002 2.216e-002 +Hexahydrite -1.43 -3.06 -1.63 0.000e+000 0 0.000e+000 +Kieserite -2.29 -2.41 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -2.49 -16.23 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 9.746e-003 4.401e-004 + C 9.763e-004 4.409e-005 + Ca 9.637e-003 4.352e-004 + Cl 5.999e+000 2.709e-001 + K 1.098e-001 4.960e-003 + Mg 6.216e-001 2.807e-002 + Na 5.142e+000 2.322e-001 + S 2.273e-001 1.026e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.405 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 467275 + Density (g/cm3) = 1.21987 + Activity of water = 0.741 + Ionic strength = 7.346e+000 + Mass of water (kg) = 4.516e-002 + Total alkalinity (eq/kg) = 1.613e-003 + Total CO2 (mol/kg) = 9.763e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.38 + Iterations = 17 + Gamma iterations = 6 + Osmotic coefficient = 1.37531 + Density of water = 0.99706 + Total H = 5.013234e+000 + Total O = 2.547796e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 9.417e-007 1.893e-007 -6.026 -6.723 -0.697 + H+ 4.582e-009 3.931e-008 -8.339 -7.405 0.933 + H2O 5.551e+001 7.406e-001 1.744 -0.130 0.000 +Br 9.746e-003 + Br- 9.746e-003 8.889e-003 -2.011 -2.051 -0.040 +C(4) 9.763e-004 + HCO3- 5.295e-004 9.325e-005 -3.276 -4.030 -0.754 + MgCO3 4.035e-004 4.035e-004 -3.394 -3.394 0.000 + CO3-2 3.471e-005 1.086e-007 -4.460 -6.964 -2.505 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 3.071e-006 1.077e-005 -5.513 -4.968 0.545 +Ca 9.637e-003 + Ca+2 9.631e-003 3.614e-002 -2.016 -1.442 0.574 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 5.999e+000 + Cl- 5.999e+000 3.851e+000 0.778 0.586 -0.192 +K 1.098e-001 + K+ 1.098e-001 9.405e-002 -0.959 -1.027 -0.067 +Mg 6.216e-001 + Mg+2 6.210e-001 4.384e+000 -0.207 0.642 0.849 + MgCO3 4.035e-004 4.035e-004 -3.394 -3.394 0.000 + MgOH+ 1.948e-004 1.282e-004 -3.710 -3.892 -0.182 +Na 5.142e+000 + Na+ 5.142e+000 9.647e+000 0.711 0.984 0.273 +S(6) 2.273e-001 + SO4-2 2.273e-001 1.203e-003 -0.643 -2.920 -2.276 + HSO4- 1.034e-008 4.507e-009 -7.985 -8.346 -0.361 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.36 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -3.20 -4.97 -1.78 K2SO4 + Bischofite -3.42 1.03 4.46 MgCl2:6H2O + Bloedite -1.40 -3.75 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.92 -12.80 -10.88 Mg(OH)2 + Burkeite -6.12 -6.90 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -3.74 0.59 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 2.35 -14.73 -17.08 CaMg(CO3)2 + Epsomite -1.31 -3.19 -1.88 MgSO4:7H2O + Gaylussite -4.63 -14.05 -9.42 CaNa2(CO3)2:5H2O + Glaserite -4.13 -7.93 -3.80 NaK3(SO4)2 + Glauberite -0.07 -5.31 -5.25 Na2Ca(SO4)2 + Gypsum -0.04 -4.62 -4.58 CaSO4:2H2O + H2O(g) -1.64 -0.13 1.51 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -1.43 -3.06 -1.63 MgSO4:6H2O + Kainite -2.92 -3.11 -0.19 KMgClSO4:3H2O + Kalicinite -5.34 -15.40 -10.06 KHCO3 + Kieserite -2.29 -2.41 -0.12 MgSO4:H2O + Labile_S -0.85 -6.52 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.91 -2.80 -0.89 MgSO4:4H2O + Leonite -3.79 -7.77 -3.98 K2Mg(SO4)2:4H2O + Magnesite 1.51 -6.32 -7.83 MgCO3 + Mirabilite -1.04 -2.25 -1.21 Na2SO4:10H2O + Misenite -62.28 -73.08 -10.81 K8H6(SO4)7 + Nahcolite -2.64 -13.39 -10.74 NaHCO3 + Natron -5.47 -6.30 -0.82 Na2CO3:10H2O + Nesquehonite -1.55 -6.71 -5.17 MgCO3:3H2O + Pentahydrite -1.64 -2.93 -1.28 MgSO4:5H2O + Pirssonite -4.43 -13.66 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -2.49 -16.23 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.70 -14.89 -5.19 Ca(OH)2 + Schoenite -3.71 -8.03 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.34 -0.44 0.90 KCl + Syngenite -2.02 -9.47 -7.45 K2Ca(SO4)2:H2O + Trona -7.26 -18.64 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 11. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.36 -4.36 5.007e-003 4.267e-003 -7.401e-004 +Bischofite -3.12 1.33 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 3.987e-004 3.902e-004 -8.553e-006 +Carnallite -3.19 1.14 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 4.138e-006 +Epsomite -0.95 -2.83 -1.88 0.000e+000 0 0.000e+000 +Glauberite 0.00 -5.24 -5.25 0.000e+000 9.979e-004 9.979e-004 +Gypsum -0.05 -4.63 -4.58 0.000e+000 0 0.000e+000 +Halite 0.00 1.57 1.57 2.216e-002 1.307e-001 1.085e-001 +Hexahydrite -1.06 -2.69 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.89 -2.01 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -1.53 -15.27 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.621e-002 4.401e-004 + C 1.787e-003 4.851e-005 + Ca 6.850e-003 1.859e-004 + Cl 5.983e+000 1.624e-001 + K 1.827e-001 4.960e-003 + Mg 1.034e+000 2.807e-002 + Na 4.484e+000 1.217e-001 + S 3.319e-001 9.008e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.454 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 485998 + Density (g/cm3) = 1.23300 + Activity of water = 0.731 + Ionic strength = 8.077e+000 + Mass of water (kg) = 2.714e-002 + Total alkalinity (eq/kg) = 3.313e-003 + Total CO2 (mol/kg) = 1.787e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.62 + Iterations = 12 + Gamma iterations = 5 + Osmotic coefficient = 1.44673 + Density of water = 0.99706 + Total H = 3.013234e+000 + Total O = 1.542791e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.422e-006 2.087e-007 -5.847 -6.681 -0.834 + H+ 3.632e-009 3.517e-008 -8.440 -7.454 0.986 + H2O 5.551e+001 7.307e-001 1.744 -0.136 0.000 +Br 1.621e-002 + Br- 1.621e-002 1.605e-002 -1.790 -1.794 -0.004 +C(4) 1.787e-003 + MgCO3 1.019e-003 1.019e-003 -2.992 -2.992 0.000 + HCO3- 6.776e-004 1.028e-004 -3.169 -3.988 -0.819 + CO3-2 8.154e-005 1.338e-007 -4.089 -6.873 -2.785 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 2.932e-006 1.077e-005 -5.533 -4.968 0.565 +Ca 6.850e-003 + Ca+2 6.845e-003 2.932e-002 -2.165 -1.533 0.632 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 5.983e+000 + Cl- 5.983e+000 3.956e+000 0.777 0.597 -0.180 +K 1.827e-001 + K+ 1.827e-001 1.637e-001 -0.738 -0.786 -0.048 +Mg 1.034e+000 + Mg+2 1.033e+000 8.987e+000 0.014 0.954 0.940 + MgCO3 1.019e-003 1.019e-003 -2.992 -2.992 0.000 + MgOH+ 4.214e-004 2.898e-004 -3.375 -3.538 -0.163 +Na 4.484e+000 + Na+ 4.484e+000 9.392e+000 0.652 0.973 0.321 +S(6) 3.319e-001 + SO4-2 3.319e-001 1.483e-003 -0.479 -2.829 -2.350 + HSO4- 9.639e-009 4.970e-009 -8.016 -8.304 -0.288 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.36 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.62 -4.40 -1.78 K2SO4 + Bischofite -3.12 1.33 4.46 MgCl2:6H2O + Bloedite -0.96 -3.30 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.53 -12.41 -10.88 Mg(OH)2 + Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -3.19 1.14 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 2.76 -14.33 -17.08 CaMg(CO3)2 + Epsomite -0.95 -2.83 -1.88 MgSO4:7H2O + Gaylussite -4.59 -14.02 -9.42 CaNa2(CO3)2:5H2O + Glaserite -3.24 -7.04 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 + Gypsum -0.05 -4.63 -4.58 CaSO4:2H2O + H2O(g) -1.65 -0.14 1.51 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -1.06 -2.69 -1.63 MgSO4:6H2O + Kainite -2.28 -2.47 -0.19 KMgClSO4:3H2O + Kalicinite -5.06 -15.11 -10.06 KHCO3 + Kieserite -1.89 -2.01 -0.12 MgSO4:H2O + Labile_S -0.73 -6.40 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.53 -2.42 -0.89 MgSO4:4H2O + Leonite -2.84 -6.82 -3.98 K2Mg(SO4)2:4H2O + Magnesite 1.91 -5.92 -7.83 MgCO3 + Mirabilite -1.03 -2.25 -1.21 Na2SO4:10H2O + Misenite -60.01 -70.81 -10.81 K8H6(SO4)7 + Nahcolite -2.61 -13.35 -10.74 NaHCO3 + Natron -5.47 -6.29 -0.82 Na2CO3:10H2O + Nesquehonite -1.16 -6.33 -5.17 MgCO3:3H2O + Pentahydrite -1.27 -2.56 -1.28 MgSO4:5H2O + Pirssonite -4.37 -13.61 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -1.53 -15.27 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.70 -14.89 -5.19 Ca(OH)2 + Schoenite -2.77 -7.09 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.09 -0.19 0.90 KCl + Syngenite -1.45 -8.90 -7.45 K2Ca(SO4)2:H2O + Trona -7.17 -18.55 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 12. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 2.500e-001 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.36 -4.36 4.267e-003 3.826e-003 -4.412e-004 +Bischofite -3.00 1.46 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 3.902e-004 3.855e-004 -4.724e-006 +Carnallite -2.97 1.36 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 1.396e-006 +Epsomite -0.83 -2.71 -1.88 0.000e+000 0 0.000e+000 +Glauberite 0.00 -5.25 -5.25 9.979e-004 1.492e-003 4.943e-004 +Gypsum -0.06 -4.64 -4.58 0.000e+000 0 0.000e+000 +Halite 0.00 1.57 1.57 1.307e-001 1.574e-001 2.672e-002 +Hexahydrite -0.93 -2.57 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.75 -1.87 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -1.19 -14.94 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.944e-002 4.401e-004 + C 2.290e-003 5.183e-005 + Ca 6.075e-003 1.375e-004 + Cl 5.993e+000 1.357e-001 + K 2.191e-001 4.960e-003 + Mg 1.240e+000 2.807e-002 + Na 4.152e+000 9.401e-002 + S 3.737e-001 8.461e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.462 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 496786 + Density (g/cm3) = 1.23960 + Activity of water = 0.725 + Ionic strength = 8.428e+000 + Mass of water (kg) = 2.264e-002 + Total alkalinity (eq/kg) = 4.390e-003 + Total CO2 (mol/kg) = 2.290e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.73 + Iterations = 10 + Gamma iterations = 4 + Osmotic coefficient = 1.48593 + Density of water = 0.99706 + Total H = 2.513234e+000 + Total O = 1.290613e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.685e-006 2.113e-007 -5.773 -6.675 -0.902 + H+ 3.317e-009 3.448e-008 -8.479 -7.462 1.017 + H2O 5.551e+001 7.252e-001 1.744 -0.140 0.000 +Br 1.944e-002 + Br- 1.944e-002 2.001e-002 -1.711 -1.699 0.013 +C(4) 2.290e-003 + MgCO3 1.424e-003 1.424e-003 -2.847 -2.847 0.000 + HCO3- 7.421e-004 1.041e-004 -3.130 -3.983 -0.853 + CO3-2 1.154e-004 1.382e-007 -3.938 -6.859 -2.921 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 2.874e-006 1.077e-005 -5.542 -4.968 0.574 +Ca 6.075e-003 + Ca+2 6.070e-003 2.839e-002 -2.217 -1.547 0.670 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 5.993e+000 + Cl- 5.993e+000 4.020e+000 0.778 0.604 -0.173 +K 2.191e-001 + K+ 2.191e-001 2.017e-001 -0.659 -0.695 -0.036 +Mg 1.240e+000 + Mg+2 1.238e+000 1.215e+001 0.093 1.085 0.992 + MgCO3 1.424e-003 1.424e-003 -2.847 -2.847 0.000 + MgOH+ 5.570e-004 3.968e-004 -3.254 -3.401 -0.147 +Na 4.152e+000 + Na+ 4.152e+000 9.242e+000 0.618 0.966 0.347 +S(6) 3.737e-001 + SO4-2 3.737e-001 1.532e-003 -0.427 -2.815 -2.387 + HSO4- 8.983e-009 5.031e-009 -8.047 -8.298 -0.252 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.36 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.43 -4.21 -1.78 K2SO4 + Bischofite -3.00 1.46 4.46 MgCl2:6H2O + Bloedite -0.82 -3.17 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.39 -12.27 -10.88 Mg(OH)2 + Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.97 1.36 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 2.90 -14.18 -17.08 CaMg(CO3)2 + Epsomite -0.83 -2.71 -1.88 MgSO4:7H2O + Gaylussite -4.61 -14.03 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.95 -6.75 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum -0.06 -4.64 -4.58 CaSO4:2H2O + H2O(g) -1.65 -0.14 1.51 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.93 -2.57 -1.63 MgSO4:6H2O + Kainite -2.05 -2.24 -0.19 KMgClSO4:3H2O + Kalicinite -4.96 -15.02 -10.06 KHCO3 + Kieserite -1.75 -1.87 -0.12 MgSO4:H2O + Labile_S -0.74 -6.41 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.40 -2.29 -0.89 MgSO4:4H2O + Leonite -2.51 -6.49 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.06 -5.77 -7.83 MgCO3 + Mirabilite -1.07 -2.28 -1.21 Na2SO4:10H2O + Misenite -59.23 -70.04 -10.81 K8H6(SO4)7 + Nahcolite -2.61 -13.36 -10.74 NaHCO3 + Natron -5.50 -6.32 -0.82 Na2CO3:10H2O + Nesquehonite -1.03 -6.19 -5.17 MgCO3:3H2O + Pentahydrite -1.14 -2.43 -1.28 MgSO4:5H2O + Pirssonite -4.38 -13.61 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -1.19 -14.94 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.71 -14.90 -5.19 Ca(OH)2 + Schoenite -2.44 -6.77 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.99 -0.09 0.90 KCl + Syngenite -1.26 -8.71 -7.45 K2Ca(SO4)2:H2O + Trona -7.18 -18.56 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 13. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 2.500e-001 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.00 -4.36 -4.36 3.826e-003 3.617e-003 -2.090e-004 +Bischofite -2.83 1.62 4.46 0.000e+000 0 0.000e+000 +Calcite -0.00 -8.41 -8.41 3.855e-004 3.753e-004 -1.015e-005 +Carnallite -2.67 1.66 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 1.647e-006 +Epsomite -0.66 -2.54 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.00 -5.25 -5.25 1.492e-003 1.758e-003 2.658e-004 +Gypsum -0.07 -4.65 -4.58 0.000e+000 0 0.000e+000 +Halite 0.00 1.57 1.57 1.574e-001 1.841e-001 2.674e-002 +Hexahydrite -0.76 -2.40 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.55 -1.67 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -0.75 -14.50 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.427e-002 4.401e-004 + C 3.327e-003 6.034e-005 + Ca 5.013e-003 9.092e-005 + Cl 6.007e+000 1.089e-001 + K 2.735e-001 4.960e-003 + Mg 1.548e+000 2.807e-002 + Na 3.680e+000 6.673e-002 + S 4.487e-001 8.138e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.476 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 516095 + Density (g/cm3) = 1.25081 + Activity of water = 0.716 + Ionic strength = 8.990e+000 + Mass of water (kg) = 1.813e-002 + Total alkalinity (eq/kg) = 6.600e-003 + Total CO2 (mol/kg) = 3.327e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.89 + Iterations = 10 + Gamma iterations = 5 + Osmotic coefficient = 1.54711 + Density of water = 0.99706 + Total H = 2.013234e+000 + Total O = 1.039349e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 2.166e-006 2.154e-007 -5.664 -6.667 -1.002 + H+ 2.859e-009 3.339e-008 -8.544 -7.476 1.067 + H2O 5.551e+001 7.160e-001 1.744 -0.145 0.000 +Br 2.427e-002 + Br- 2.427e-002 2.650e-002 -1.615 -1.577 0.038 +C(4) 3.327e-003 + MgCO3 2.265e-003 2.265e-003 -2.645 -2.645 0.000 + HCO3- 8.617e-004 1.061e-004 -3.065 -3.974 -0.909 + CO3-2 1.917e-004 1.455e-007 -3.717 -6.837 -3.120 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 2.769e-006 1.077e-005 -5.558 -4.968 0.590 +Ca 5.013e-003 + Ca+2 5.008e-003 2.696e-002 -2.300 -1.569 0.731 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 6.007e+000 + Cl- 6.007e+000 4.125e+000 0.779 0.615 -0.163 +K 2.735e-001 + K+ 2.735e-001 2.626e-001 -0.563 -0.581 -0.018 +Mg 1.548e+000 + Mg+2 1.545e+000 1.837e+001 0.189 1.264 1.075 + MgCO3 2.265e-003 2.265e-003 -2.645 -2.645 0.000 + MgOH+ 8.105e-004 6.114e-004 -3.091 -3.214 -0.122 +Na 3.680e+000 + Na+ 3.680e+000 9.007e+000 0.566 0.955 0.389 +S(6) 4.487e-001 + SO4-2 4.487e-001 1.613e-003 -0.348 -2.792 -2.444 + HSO4- 8.133e-009 5.130e-009 -8.090 -8.290 -0.200 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.00 -4.36 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.18 -3.95 -1.78 K2SO4 + Bischofite -2.83 1.62 4.46 MgCl2:6H2O + Bloedite -0.65 -2.99 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.19 -12.07 -10.88 Mg(OH)2 + Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 + Calcite -0.00 -8.41 -8.41 CaCO3 + Carnallite -2.67 1.66 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 3.10 -13.98 -17.08 CaMg(CO3)2 + Epsomite -0.66 -2.54 -1.88 MgSO4:7H2O + Gaylussite -4.64 -14.06 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.57 -6.37 -3.80 NaK3(SO4)2 + Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum -0.07 -4.65 -4.58 CaSO4:2H2O + H2O(g) -1.66 -0.15 1.51 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.76 -2.40 -1.63 MgSO4:6H2O + Kainite -1.74 -1.93 -0.19 KMgClSO4:3H2O + Kalicinite -4.84 -14.89 -10.06 KHCO3 + Kieserite -1.55 -1.67 -0.12 MgSO4:H2O + Labile_S -0.75 -6.42 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.22 -2.11 -0.89 MgSO4:4H2O + Leonite -2.08 -6.06 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.26 -5.57 -7.83 MgCO3 + Mirabilite -1.12 -2.33 -1.21 Na2SO4:10H2O + Misenite -58.24 -69.05 -10.81 K8H6(SO4)7 + Nahcolite -2.62 -13.36 -10.74 NaHCO3 + Natron -5.55 -6.38 -0.82 Na2CO3:10H2O + Nesquehonite -0.84 -6.01 -5.17 MgCO3:3H2O + Pentahydrite -0.97 -2.25 -1.28 MgSO4:5H2O + Pirssonite -4.39 -13.62 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.75 -14.50 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.71 -14.90 -5.19 Ca(OH)2 + Schoenite -2.02 -6.35 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.87 0.03 0.90 KCl + Syngenite -1.01 -8.46 -7.45 K2Ca(SO4)2:H2O + Trona -7.19 -18.58 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 14. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 1.760e-001 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.36 -4.36 3.617e-003 3.785e-003 1.685e-004 +Bischofite -2.67 1.79 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 3.753e-004 3.596e-004 -1.575e-005 +Carnallite -2.39 1.94 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 1.496e-006 +Epsomite -0.51 -2.39 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.00 -5.25 -5.25 1.758e-003 1.636e-003 -1.220e-004 +Gypsum -0.08 -4.67 -4.58 0.000e+000 0 0.000e+000 +Halite 0.00 1.57 1.57 1.841e-001 2.030e-001 1.890e-002 +Hexahydrite -0.60 -2.24 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.35 -1.48 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -0.33 -14.07 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.941e-002 4.401e-004 + C 4.984e-003 7.459e-005 + Ca 4.021e-003 6.017e-005 + Cl 6.017e+000 9.003e-002 + K 3.315e-001 4.960e-003 + Mg 1.876e+000 2.807e-002 + Na 3.213e+000 4.808e-002 + S 5.489e-001 8.213e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.492 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 541330 + Density (g/cm3) = 1.26471 + Activity of water = 0.705 + Ionic strength = 9.645e+000 + Mass of water (kg) = 1.496e-002 + Total alkalinity (eq/kg) = 1.010e-002 + Total CO2 (mol/kg) = 4.984e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.04 + Iterations = 10 + Gamma iterations = 5 + Osmotic coefficient = 1.61498 + Density of water = 0.99706 + Total H = 1.661234e+000 + Total O = 8.636956e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 2.815e-006 2.201e-007 -5.551 -6.657 -1.107 + H+ 2.398e-009 3.217e-008 -8.620 -7.492 1.128 + H2O 5.551e+001 7.049e-001 1.744 -0.152 0.000 +Br 2.941e-002 + Br- 2.941e-002 3.421e-002 -1.531 -1.466 0.066 +C(4) 4.984e-003 + MgCO3 3.621e-003 3.621e-003 -2.441 -2.441 0.000 + HCO3- 1.031e-003 1.084e-004 -2.987 -3.965 -0.978 + CO3-2 3.242e-004 1.543e-007 -3.489 -6.812 -3.322 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 2.631e-006 1.077e-005 -5.580 -4.968 0.612 +Ca 4.021e-003 + Ca+2 4.015e-003 2.543e-002 -2.396 -1.595 0.802 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 6.017e+000 + Cl- 6.017e+000 4.247e+000 0.779 0.628 -0.151 +K 3.315e-001 + K+ 3.315e-001 3.332e-001 -0.480 -0.477 0.002 +Mg 1.876e+000 + Mg+2 1.871e+000 2.769e+001 0.272 1.442 1.170 + MgCO3 3.621e-003 3.621e-003 -2.441 -2.441 0.000 + MgOH+ 1.167e-003 9.418e-004 -2.933 -3.026 -0.093 +Na 3.213e+000 + Na+ 3.213e+000 8.747e+000 0.507 0.942 0.435 +S(6) 5.489e-001 + SO4-2 5.489e-001 1.710e-003 -0.261 -2.767 -2.507 + HSO4- 7.380e-009 5.241e-009 -8.132 -8.281 -0.149 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.36 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -1.95 -3.72 -1.78 K2SO4 + Bischofite -2.67 1.79 4.46 MgCl2:6H2O + Bloedite -0.47 -2.82 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.99 -11.87 -10.88 Mg(OH)2 + Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.39 1.94 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 3.31 -13.78 -17.08 CaMg(CO3)2 + Epsomite -0.51 -2.39 -1.88 MgSO4:7H2O + Gaylussite -4.67 -14.09 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.22 -6.02 -3.80 NaK3(SO4)2 + Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum -0.08 -4.67 -4.58 CaSO4:2H2O + H2O(g) -1.66 -0.15 1.51 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.60 -2.24 -1.63 MgSO4:6H2O + Kainite -1.44 -1.63 -0.19 KMgClSO4:3H2O + Kalicinite -4.72 -14.78 -10.06 KHCO3 + Kieserite -1.35 -1.48 -0.12 MgSO4:H2O + Labile_S -0.76 -6.43 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.05 -1.93 -0.89 MgSO4:4H2O + Leonite -1.67 -5.65 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.46 -5.37 -7.83 MgCO3 + Mirabilite -1.19 -2.40 -1.21 Na2SO4:10H2O + Misenite -57.34 -68.14 -10.81 K8H6(SO4)7 + Nahcolite -2.62 -13.36 -10.74 NaHCO3 + Natron -5.62 -6.45 -0.82 Na2CO3:10H2O + Nesquehonite -0.66 -5.82 -5.17 MgCO3:3H2O + Pentahydrite -0.80 -2.08 -1.28 MgSO4:5H2O + Pirssonite -4.40 -13.64 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.33 -14.07 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.72 -14.91 -5.19 Ca(OH)2 + Schoenite -1.63 -5.96 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.75 0.15 0.90 KCl + Syngenite -0.79 -8.24 -7.45 K2Ca(SO4)2:H2O + Trona -7.21 -18.59 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 15. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 5.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.36 -4.36 3.785e-003 3.925e-003 1.400e-004 +Bischofite -2.61 1.84 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 3.596e-004 3.522e-004 -7.355e-006 +Carnallite -2.30 2.03 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 5.203e-007 +Epsomite -0.45 -2.33 -1.88 0.000e+000 0 0.000e+000 +Glauberite 0.00 -5.24 -5.25 1.636e-003 1.512e-003 -1.244e-004 +Gypsum -0.09 -4.67 -4.58 0.000e+000 0 0.000e+000 +Halite 0.00 1.57 1.57 2.030e-001 2.084e-001 5.401e-003 +Hexahydrite -0.54 -2.18 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.28 -1.41 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -0.18 -13.93 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.130e-002 4.401e-004 + C 5.790e-003 8.142e-005 + Ca 3.695e-003 5.196e-005 + Cl 6.018e+000 8.463e-002 + K 3.527e-001 4.960e-003 + Mg 1.996e+000 2.807e-002 + Na 3.052e+000 4.293e-002 + S 5.918e-001 8.322e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.499 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 550781 + Density (g/cm3) = 1.27034 + Activity of water = 0.700 + Ionic strength = 9.901e+000 + Mass of water (kg) = 1.406e-002 + Total alkalinity (eq/kg) = 1.180e-002 + Total CO2 (mol/kg) = 5.790e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.09 + Iterations = 9 + Gamma iterations = 4 + Osmotic coefficient = 1.64036 + Density of water = 0.99706 + Total H = 1.561234e+000 + Total O = 8.141520e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 3.093e-006 2.218e-007 -5.510 -6.654 -1.144 + H+ 2.238e-009 3.172e-008 -8.650 -7.499 1.152 + H2O 5.551e+001 7.005e-001 1.744 -0.155 0.000 +Br 3.130e-002 + Br- 3.130e-002 3.728e-002 -1.505 -1.429 0.076 +C(4) 5.790e-003 + MgCO3 4.283e-003 4.283e-003 -2.368 -2.368 0.000 + HCO3- 1.107e-003 1.093e-004 -2.956 -3.961 -1.006 + CO3-2 3.911e-004 1.578e-007 -3.408 -6.802 -3.394 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 2.574e-006 1.077e-005 -5.589 -4.968 0.621 +Ca 3.695e-003 + Ca+2 3.689e-003 2.487e-002 -2.433 -1.604 0.829 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 6.018e+000 + Cl- 6.018e+000 4.295e+000 0.779 0.633 -0.147 +K 3.527e-001 + K+ 3.527e-001 3.606e-001 -0.453 -0.443 0.010 +Mg 1.996e+000 + Mg+2 1.990e+000 3.204e+001 0.299 1.506 1.207 + MgCO3 4.283e-003 4.283e-003 -2.368 -2.368 0.000 + MgOH+ 1.326e-003 1.098e-003 -2.878 -2.959 -0.082 +Na 3.052e+000 + Na+ 3.052e+000 8.651e+000 0.485 0.937 0.452 +S(6) 5.918e-001 + SO4-2 5.918e-001 1.748e-003 -0.228 -2.757 -2.530 + HSO4- 7.140e-009 5.283e-009 -8.146 -8.277 -0.131 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.36 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -1.87 -3.64 -1.78 K2SO4 + Bischofite -2.61 1.84 4.46 MgCl2:6H2O + Bloedite -0.41 -2.75 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.92 -11.80 -10.88 Mg(OH)2 + Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.30 2.03 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 3.38 -13.70 -17.08 CaMg(CO3)2 + Epsomite -0.45 -2.33 -1.88 MgSO4:7H2O + Gaylussite -4.69 -14.11 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.10 -5.91 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 + Gypsum -0.09 -4.67 -4.58 CaSO4:2H2O + H2O(g) -1.66 -0.15 1.51 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.54 -2.18 -1.63 MgSO4:6H2O + Kainite -1.33 -1.53 -0.19 KMgClSO4:3H2O + Kalicinite -4.69 -14.74 -10.06 KHCO3 + Kieserite -1.28 -1.41 -0.12 MgSO4:H2O + Labile_S -0.77 -6.44 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.98 -1.87 -0.89 MgSO4:4H2O + Leonite -1.53 -5.51 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.54 -5.30 -7.83 MgCO3 + Mirabilite -1.22 -2.43 -1.21 Na2SO4:10H2O + Misenite -57.03 -67.84 -10.81 K8H6(SO4)7 + Nahcolite -2.62 -13.36 -10.74 NaHCO3 + Natron -5.65 -6.47 -0.82 Na2CO3:10H2O + Nesquehonite -0.59 -5.76 -5.17 MgCO3:3H2O + Pentahydrite -0.74 -2.02 -1.28 MgSO4:5H2O + Pirssonite -4.41 -13.64 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.18 -13.93 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.72 -14.91 -5.19 Ca(OH)2 + Schoenite -1.49 -5.82 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.71 0.19 0.90 KCl + Syngenite -0.71 -8.16 -7.45 K2Ca(SO4)2:H2O + Trona -7.22 -18.60 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 16. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 5.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.36 -4.36 3.925e-003 4.129e-003 2.040e-004 +Bischofite -2.55 1.91 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 3.522e-004 3.426e-004 -9.597e-006 +Carnallite -2.19 2.14 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 5.834e-007 +Epsomite -0.39 -2.27 -1.88 0.000e+000 0 0.000e+000 +Glauberite 0.00 -5.24 -5.25 1.512e-003 1.325e-003 -1.865e-004 +Gypsum -0.10 -4.68 -4.58 0.000e+000 0 0.000e+000 +Halite 0.00 1.57 1.57 2.084e-001 2.138e-001 5.429e-003 +Hexahydrite -0.48 -2.12 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.20 -1.33 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -0.02 -13.77 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.344e-002 4.401e-004 + C 6.871e-003 9.044e-005 + Ca 3.349e-003 4.408e-005 + Cl 6.017e+000 7.920e-002 + K 3.768e-001 4.960e-003 + Mg 2.133e+000 2.807e-002 + Na 2.877e+000 3.787e-002 + S 6.451e-001 8.491e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.506 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 562276 + Density (g/cm3) = 1.27710 + Activity of water = 0.695 + Ionic strength = 1.020e+001 + Mass of water (kg) = 1.316e-002 + Total alkalinity (eq/kg) = 1.406e-002 + Total CO2 (mol/kg) = 6.871e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.15 + Iterations = 9 + Gamma iterations = 4 + Osmotic coefficient = 1.66943 + Density of water = 0.99706 + Total H = 1.461234e+000 + Total O = 7.648559e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 3.440e-006 2.238e-007 -5.463 -6.650 -1.187 + H+ 2.061e-009 3.120e-008 -8.686 -7.506 1.180 + H2O 5.551e+001 6.952e-001 1.744 -0.158 0.000 +Br 3.344e-002 + Br- 3.344e-002 4.093e-002 -1.476 -1.388 0.088 +C(4) 6.871e-003 + MgCO3 5.174e-003 5.174e-003 -2.286 -2.286 0.000 + HCO3- 1.206e-003 1.103e-004 -2.919 -3.957 -1.039 + CO3-2 4.827e-004 1.619e-007 -3.316 -6.791 -3.475 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 2.505e-006 1.077e-005 -5.601 -4.968 0.633 +Ca 3.349e-003 + Ca+2 3.343e-003 2.425e-002 -2.476 -1.615 0.860 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 6.017e+000 + Cl- 6.017e+000 4.350e+000 0.779 0.638 -0.141 +K 3.768e-001 + K+ 3.768e-001 3.927e-001 -0.424 -0.406 0.018 +Mg 2.133e+000 + Mg+2 2.126e+000 3.773e+001 0.328 1.577 1.249 + MgCO3 5.174e-003 5.174e-003 -2.286 -2.286 0.000 + MgOH+ 1.527e-003 1.305e-003 -2.816 -2.884 -0.068 +Na 2.877e+000 + Na+ 2.877e+000 8.541e+000 0.459 0.932 0.473 +S(6) 6.451e-001 + SO4-2 6.451e-001 1.793e-003 -0.190 -2.746 -2.556 + HSO4- 6.887e-009 5.331e-009 -8.162 -8.273 -0.111 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.36 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -1.78 -3.56 -1.78 K2SO4 + Bischofite -2.55 1.91 4.46 MgCl2:6H2O + Bloedite -0.34 -2.68 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.84 -11.72 -10.88 Mg(OH)2 + Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.19 2.14 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 3.46 -13.62 -17.08 CaMg(CO3)2 + Epsomite -0.39 -2.27 -1.88 MgSO4:7H2O + Gaylussite -4.70 -14.12 -9.42 CaNa2(CO3)2:5H2O + Glaserite -1.98 -5.78 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 + Gypsum -0.10 -4.68 -4.58 CaSO4:2H2O + H2O(g) -1.67 -0.16 1.51 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.48 -2.12 -1.63 MgSO4:6H2O + Kainite -1.22 -1.41 -0.19 KMgClSO4:3H2O + Kalicinite -4.64 -14.70 -10.06 KHCO3 + Kieserite -1.20 -1.33 -0.12 MgSO4:H2O + Labile_S -0.77 -6.44 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.91 -1.80 -0.89 MgSO4:4H2O + Leonite -1.38 -5.36 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.62 -5.21 -7.83 MgCO3 + Mirabilite -1.25 -2.46 -1.21 Na2SO4:10H2O + Misenite -56.70 -67.51 -10.81 K8H6(SO4)7 + Nahcolite -2.62 -13.37 -10.74 NaHCO3 + Natron -5.68 -6.51 -0.82 Na2CO3:10H2O + Nesquehonite -0.52 -5.69 -5.17 MgCO3:3H2O + Pentahydrite -0.67 -1.96 -1.28 MgSO4:5H2O + Pirssonite -4.42 -13.65 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.02 -13.77 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.73 -14.92 -5.19 Ca(OH)2 + Schoenite -1.35 -5.68 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.67 0.23 0.90 KCl + Syngenite -0.63 -8.08 -7.45 K2Ca(SO4)2:H2O + Trona -7.22 -18.61 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 17. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 5.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.36 -4.36 4.129e-003 4.145e-003 1.542e-005 +Bischofite -2.49 1.96 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 3.426e-004 3.344e-004 -8.172e-006 +Carnallite -2.16 2.17 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 4.684e-007 +Epsomite -0.34 -2.22 -1.88 0.000e+000 0 0.000e+000 +Glauberite 0.00 -5.25 -5.25 1.325e-003 6.336e-004 -6.914e-004 +Gypsum -0.10 -4.68 -4.58 0.000e+000 0 0.000e+000 +Halite 0.00 1.57 1.57 2.138e-001 2.197e-001 5.837e-003 +Hexahydrite -0.43 -2.06 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.13 -1.26 -0.12 0.000e+000 0 0.000e+000 +Polyhalite 0.00 -13.74 -13.74 0.000e+000 3.453e-004 3.453e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.593e-002 4.401e-004 + C 8.012e-003 9.814e-005 + Ca 3.072e-003 3.763e-005 + Cl 5.989e+000 7.337e-002 + K 3.485e-001 4.269e-003 + Mg 2.263e+000 2.772e-002 + Na 2.728e+000 3.342e-002 + S 6.921e-001 8.478e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.510 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 569471 + Density (g/cm3) = 1.28258 + Activity of water = 0.691 + Ionic strength = 1.046e+001 + Mass of water (kg) = 1.225e-002 + Total alkalinity (eq/kg) = 1.644e-002 + Total CO2 (mol/kg) = 8.012e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.22 + Iterations = 10 + Gamma iterations = 5 + Osmotic coefficient = 1.70108 + Density of water = 0.99706 + Total H = 1.359853e+000 + Total O = 7.141335e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 3.820e-006 2.245e-007 -5.418 -6.649 -1.231 + H+ 1.934e-009 3.092e-008 -8.714 -7.510 1.204 + H2O 5.551e+001 6.910e-001 1.744 -0.161 0.000 +Br 3.593e-002 + Br- 3.593e-002 4.499e-002 -1.445 -1.347 0.098 +C(4) 8.012e-003 + MgCO3 6.112e-003 6.112e-003 -2.214 -2.214 0.000 + HCO3- 1.298e-003 1.106e-004 -2.887 -3.956 -1.069 + CO3-2 5.937e-004 1.638e-007 -3.226 -6.786 -3.559 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 2.445e-006 1.077e-005 -5.612 -4.968 0.644 +Ca 3.072e-003 + Ca+2 3.066e-003 2.395e-002 -2.513 -1.621 0.893 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 5.989e+000 + Cl- 5.989e+000 4.376e+000 0.777 0.641 -0.136 +K 3.485e-001 + K+ 3.485e-001 3.711e-001 -0.458 -0.431 0.027 +Mg 2.263e+000 + Mg+2 2.256e+000 4.403e+001 0.353 1.644 1.290 + MgCO3 6.112e-003 6.112e-003 -2.214 -2.214 0.000 + MgOH+ 1.719e-003 1.527e-003 -2.765 -2.816 -0.051 +Na 2.728e+000 + Na+ 2.728e+000 8.489e+000 0.436 0.929 0.493 +S(6) 6.921e-001 + SO4-2 6.921e-001 1.815e-003 -0.160 -2.741 -2.581 + HSO4- 6.599e-009 5.347e-009 -8.181 -8.272 -0.091 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.36 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -1.83 -3.60 -1.78 K2SO4 + Bischofite -2.49 1.96 4.46 MgCl2:6H2O + Bloedite -0.28 -2.62 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.77 -11.65 -10.88 Mg(OH)2 + Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.16 2.17 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 3.53 -13.55 -17.08 CaMg(CO3)2 + Epsomite -0.34 -2.22 -1.88 MgSO4:7H2O + Gaylussite -4.72 -14.14 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.04 -5.84 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum -0.10 -4.68 -4.58 CaSO4:2H2O + H2O(g) -1.67 -0.16 1.51 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.43 -2.06 -1.63 MgSO4:6H2O + Kainite -1.18 -1.37 -0.19 KMgClSO4:3H2O + Kalicinite -4.67 -14.73 -10.06 KHCO3 + Kieserite -1.13 -1.26 -0.12 MgSO4:H2O + Labile_S -0.78 -6.45 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.85 -1.74 -0.89 MgSO4:4H2O + Leonite -1.36 -5.34 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.69 -5.14 -7.83 MgCO3 + Mirabilite -1.28 -2.49 -1.21 Na2SO4:10H2O + Misenite -56.88 -67.69 -10.81 K8H6(SO4)7 + Nahcolite -2.62 -13.37 -10.74 NaHCO3 + Natron -5.71 -6.53 -0.82 Na2CO3:10H2O + Nesquehonite -0.46 -5.62 -5.17 MgCO3:3H2O + Pentahydrite -0.62 -1.90 -1.28 MgSO4:5H2O + Pirssonite -4.42 -13.66 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.73 -14.92 -5.19 Ca(OH)2 + Schoenite -1.33 -5.66 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.69 0.21 0.90 KCl + Syngenite -0.68 -8.12 -7.45 K2Ca(SO4)2:H2O + Trona -7.23 -18.62 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 18. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 5.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.36 -4.36 4.145e-003 4.073e-003 -7.178e-005 +Bischofite -2.43 2.03 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 3.344e-004 3.248e-004 -9.685e-006 +Carnallite -2.12 2.21 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 5.435e-007 +Epsomite -0.29 -2.17 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.01 -5.25 -5.25 6.336e-004 0 -6.336e-004 +Gypsum -0.11 -4.69 -4.58 0.000e+000 0 0.000e+000 +Halite 0.00 1.57 1.57 2.197e-001 2.254e-001 5.722e-003 +Hexahydrite -0.37 -2.00 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.06 -1.18 -0.12 0.000e+000 0 0.000e+000 +Polyhalite 0.00 -13.74 -13.74 3.453e-004 7.058e-004 3.605e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.883e-002 4.401e-004 + C 9.464e-003 1.073e-004 + Ca 2.800e-003 3.174e-005 + Cl 5.968e+000 6.764e-002 + K 3.130e-001 3.548e-003 + Mg 2.414e+000 2.736e-002 + Na 2.555e+000 2.896e-002 + S 7.388e-001 8.375e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.511 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 577832 + Density (g/cm3) = 1.28879 + Activity of water = 0.686 + Ionic strength = 1.073e+001 + Mass of water (kg) = 1.134e-002 + Total alkalinity (eq/kg) = 1.948e-002 + Total CO2 (mol/kg) = 9.464e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.31 + Iterations = 10 + Gamma iterations = 5 + Osmotic coefficient = 1.73994 + Density of water = 0.99706 + Total H = 1.258411e+000 + Total O = 6.630289e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 4.279e-006 2.233e-007 -5.369 -6.651 -1.282 + H+ 1.807e-009 3.085e-008 -8.743 -7.511 1.232 + H2O 5.551e+001 6.858e-001 1.744 -0.164 0.000 +Br 3.883e-002 + Br- 3.883e-002 4.985e-002 -1.411 -1.302 0.108 +C(4) 9.464e-003 + MgCO3 7.311e-003 7.311e-003 -2.136 -2.136 0.000 + HCO3- 1.402e-003 1.100e-004 -2.853 -3.958 -1.105 + CO3-2 7.429e-004 1.633e-007 -3.129 -6.787 -3.658 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 2.384e-006 1.077e-005 -5.623 -4.968 0.655 +Ca 2.800e-003 + Ca+2 2.794e-003 2.403e-002 -2.554 -1.619 0.935 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 5.968e+000 + Cl- 5.968e+000 4.412e+000 0.776 0.645 -0.131 +K 3.130e-001 + K+ 3.130e-001 3.424e-001 -0.504 -0.465 0.039 +Mg 2.414e+000 + Mg+2 2.405e+000 5.284e+001 0.381 1.723 1.342 + MgCO3 7.311e-003 7.311e-003 -2.136 -2.136 0.000 + MgOH+ 1.953e-003 1.823e-003 -2.709 -2.739 -0.030 +Na 2.555e+000 + Na+ 2.555e+000 8.420e+000 0.407 0.925 0.518 +S(6) 7.388e-001 + SO4-2 7.388e-001 1.809e-003 -0.131 -2.743 -2.611 + HSO4- 6.226e-009 5.318e-009 -8.206 -8.274 -0.069 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.36 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -1.90 -3.67 -1.78 K2SO4 + Bischofite -2.43 2.03 4.46 MgCl2:6H2O + Bloedite -0.22 -2.57 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.70 -11.58 -10.88 Mg(OH)2 + Burkeite -5.95 -6.72 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.12 2.21 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 3.61 -13.47 -17.08 CaMg(CO3)2 + Epsomite -0.29 -2.17 -1.88 MgSO4:7H2O + Gaylussite -4.74 -14.16 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.15 -5.96 -3.80 NaK3(SO4)2 + Glauberite -0.01 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum -0.11 -4.69 -4.58 CaSO4:2H2O + H2O(g) -1.67 -0.16 1.51 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.37 -2.00 -1.63 MgSO4:6H2O + Kainite -1.14 -1.33 -0.19 KMgClSO4:3H2O + Kalicinite -4.71 -14.76 -10.06 KHCO3 + Kieserite -1.06 -1.18 -0.12 MgSO4:H2O + Labile_S -0.80 -6.47 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.79 -1.67 -0.89 MgSO4:4H2O + Leonite -1.37 -5.35 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.77 -5.06 -7.83 MgCO3 + Mirabilite -1.32 -2.53 -1.21 Na2SO4:10H2O + Misenite -57.18 -67.99 -10.81 K8H6(SO4)7 + Nahcolite -2.63 -13.37 -10.74 NaHCO3 + Natron -5.75 -6.57 -0.82 Na2CO3:10H2O + Nesquehonite -0.39 -5.56 -5.17 MgCO3:3H2O + Pentahydrite -0.55 -1.84 -1.28 MgSO4:5H2O + Pirssonite -4.44 -13.67 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.73 -14.92 -5.19 Ca(OH)2 + Schoenite -1.35 -5.68 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.72 0.18 0.90 KCl + Syngenite -0.75 -8.20 -7.45 K2Ca(SO4)2:H2O + Trona -7.25 -18.64 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 19. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 3.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.36 -4.36 4.073e-003 3.754e-003 -3.188e-004 +Bischofite -2.37 2.09 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 3.248e-004 3.193e-004 -5.407e-006 +Carnallite -2.07 2.26 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 4.774e-007 +Epsomite -0.26 -2.14 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.04 -5.28 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.11 -4.69 -4.58 0.000e+000 0 0.000e+000 +Halite 0.00 1.57 1.57 2.254e-001 2.284e-001 2.954e-003 +Hexahydrite -0.34 -1.97 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.02 -1.14 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -0.00 -13.74 -13.74 7.058e-004 8.694e-004 1.636e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.079e-002 4.401e-004 + C 1.040e-002 1.122e-004 + Ca 2.670e-003 2.880e-005 + Cl 5.996e+000 6.469e-002 + K 2.986e-001 3.221e-003 + Mg 2.521e+000 2.720e-002 + Na 2.411e+000 2.601e-002 + S 7.451e-001 8.039e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.503 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 584330 + Density (g/cm3) = 1.29261 + Activity of water = 0.681 + Ionic strength = 1.089e+001 + Mass of water (kg) = 1.079e-002 + Total alkalinity (eq/kg) = 2.147e-002 + Total CO2 (mol/kg) = 1.040e-002 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.36 + Iterations = 9 + Gamma iterations = 5 + Osmotic coefficient = 1.77173 + Density of water = 0.99706 + Total H = 1.197756e+000 + Total O = 6.313750e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 4.559e-006 2.177e-007 -5.341 -6.662 -1.321 + H+ 1.743e-009 3.144e-008 -8.759 -7.503 1.256 + H2O 5.551e+001 6.814e-001 1.744 -0.167 0.000 +Br 4.079e-002 + Br- 4.079e-002 5.321e-002 -1.389 -1.274 0.115 +C(4) 1.040e-002 + MgCO3 8.103e-003 8.103e-003 -2.091 -2.091 0.000 + HCO3- 1.448e-003 1.073e-004 -2.839 -3.969 -1.130 + CO3-2 8.420e-004 1.562e-007 -3.075 -6.806 -3.732 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 2.361e-006 1.077e-005 -5.627 -4.968 0.659 +Ca 2.670e-003 + Ca+2 2.664e-003 2.512e-002 -2.574 -1.600 0.974 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 5.996e+000 + Cl- 5.996e+000 4.464e+000 0.778 0.650 -0.128 +K 2.986e-001 + K+ 2.986e-001 3.346e-001 -0.525 -0.475 0.050 +Mg 2.521e+000 + Mg+2 2.511e+000 6.120e+001 0.400 1.787 1.387 + MgCO3 8.103e-003 8.103e-003 -2.091 -2.091 0.000 + MgOH+ 2.114e-003 2.059e-003 -2.675 -2.686 -0.012 +Na 2.411e+000 + Na+ 2.411e+000 8.324e+000 0.382 0.920 0.538 +S(6) 7.451e-001 + SO4-2 7.451e-001 1.731e-003 -0.128 -2.762 -2.634 + HSO4- 5.833e-009 5.185e-009 -8.234 -8.285 -0.051 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.36 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -1.94 -3.71 -1.78 K2SO4 + Bischofite -2.37 2.09 4.46 MgCl2:6H2O + Bloedite -0.22 -2.56 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.66 -11.54 -10.88 Mg(OH)2 + Burkeite -6.04 -6.81 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.07 2.26 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 3.66 -13.43 -17.08 CaMg(CO3)2 + Epsomite -0.26 -2.14 -1.88 MgSO4:7H2O + Gaylussite -4.78 -14.20 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.23 -6.03 -3.80 NaK3(SO4)2 + Glauberite -0.04 -5.28 -5.25 Na2Ca(SO4)2 + Gypsum -0.11 -4.69 -4.58 CaSO4:2H2O + H2O(g) -1.68 -0.17 1.51 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.34 -1.97 -1.63 MgSO4:6H2O + Kainite -1.11 -1.30 -0.19 KMgClSO4:3H2O + Kalicinite -4.73 -14.78 -10.06 KHCO3 + Kieserite -1.02 -1.14 -0.12 MgSO4:H2O + Labile_S -0.86 -6.54 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.75 -1.64 -0.89 MgSO4:4H2O + Leonite -1.37 -5.35 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.81 -5.02 -7.83 MgCO3 + Mirabilite -1.37 -2.59 -1.21 Na2SO4:10H2O + Misenite -57.34 -68.15 -10.81 K8H6(SO4)7 + Nahcolite -2.65 -13.39 -10.74 NaHCO3 + Natron -5.81 -6.63 -0.82 Na2CO3:10H2O + Nesquehonite -0.35 -5.52 -5.17 MgCO3:3H2O + Pentahydrite -0.52 -1.81 -1.28 MgSO4:5H2O + Pirssonite -4.47 -13.70 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.73 -14.92 -5.19 Ca(OH)2 + Schoenite -1.36 -5.69 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.73 0.17 0.90 KCl + Syngenite -0.79 -8.24 -7.45 K2Ca(SO4)2:H2O + Trona -7.30 -18.69 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 20. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 3.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.36 -4.36 3.754e-003 3.443e-003 -3.115e-004 +Bischofite -2.30 2.15 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 3.193e-004 3.125e-004 -6.894e-006 +Carnallite -2.01 2.32 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 5.439e-007 +Epsomite -0.23 -2.11 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.07 -5.32 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.12 -4.70 -4.58 0.000e+000 0 0.000e+000 +Halite 0.00 1.57 1.57 2.284e-001 2.313e-001 2.912e-003 +Hexahydrite -0.31 -1.94 -1.63 0.000e+000 0 0.000e+000 +Kieserite -0.97 -1.09 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -0.00 -13.74 -13.74 8.694e-004 1.030e-003 1.607e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.297e-002 4.401e-004 + C 1.158e-002 1.186e-004 + Ca 2.525e-003 2.586e-005 + Cl 6.031e+000 6.178e-002 + K 2.831e-001 2.900e-003 + Mg 2.640e+000 2.704e-002 + Na 2.255e+000 2.310e-002 + S 7.525e-001 7.708e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.493 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 592150 + Density (g/cm3) = 1.29710 + Activity of water = 0.676 + Ionic strength = 1.108e+001 + Mass of water (kg) = 1.024e-002 + Total alkalinity (eq/kg) = 2.396e-002 + Total CO2 (mol/kg) = 1.158e-002 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.43 + Iterations = 9 + Gamma iterations = 5 + Osmotic coefficient = 1.80804 + Density of water = 0.99706 + Total H = 1.137114e+000 + Total O = 5.997483e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 4.887e-006 2.116e-007 -5.311 -6.674 -1.364 + H+ 1.671e-009 3.211e-008 -8.777 -7.493 1.284 + H2O 5.551e+001 6.763e-001 1.744 -0.170 0.000 +Br 4.297e-002 + Br- 4.297e-002 5.703e-002 -1.367 -1.244 0.123 +C(4) 1.158e-002 + MgCO3 9.097e-003 9.097e-003 -2.041 -2.041 0.000 + HCO3- 1.504e-003 1.043e-004 -2.823 -3.982 -1.159 + CO3-2 9.663e-004 1.487e-007 -3.015 -6.828 -3.813 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 2.335e-006 1.077e-005 -5.632 -4.968 0.664 +Ca 2.525e-003 + Ca+2 2.519e-003 2.639e-002 -2.599 -1.578 1.020 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 6.031e+000 + Cl- 6.031e+000 4.525e+000 0.780 0.656 -0.125 +K 2.831e-001 + K+ 2.831e-001 3.262e-001 -0.548 -0.486 0.062 +Mg 2.640e+000 + Mg+2 2.629e+000 7.221e+001 0.420 1.859 1.439 + MgCO3 9.097e-003 9.097e-003 -2.041 -2.041 0.000 + MgOH+ 2.311e-003 2.361e-003 -2.636 -2.627 0.009 +Na 2.255e+000 + Na+ 2.255e+000 8.210e+000 0.353 0.914 0.561 +S(6) 7.525e-001 + SO4-2 7.525e-001 1.647e-003 -0.123 -2.783 -2.660 + HSO4- 5.427e-009 5.039e-009 -8.265 -8.298 -0.032 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.36 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -1.98 -3.76 -1.78 K2SO4 + Bischofite -2.30 2.15 4.46 MgCl2:6H2O + Bloedite -0.21 -2.56 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.61 -11.49 -10.88 Mg(OH)2 + Burkeite -6.14 -6.91 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.01 2.32 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 3.71 -13.38 -17.08 CaMg(CO3)2 + Epsomite -0.23 -2.11 -1.88 MgSO4:7H2O + Gaylussite -4.83 -14.25 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.31 -6.11 -3.80 NaK3(SO4)2 + Glauberite -0.07 -5.32 -5.25 Na2Ca(SO4)2 + Gypsum -0.12 -4.70 -4.58 CaSO4:2H2O + H2O(g) -1.68 -0.17 1.51 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.31 -1.94 -1.63 MgSO4:6H2O + Kainite -1.07 -1.27 -0.19 KMgClSO4:3H2O + Kalicinite -4.75 -14.81 -10.06 KHCO3 + Kieserite -0.97 -1.09 -0.12 MgSO4:H2O + Labile_S -0.94 -6.61 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.72 -1.60 -0.89 MgSO4:4H2O + Leonite -1.38 -5.36 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.86 -4.97 -7.83 MgCO3 + Mirabilite -1.44 -2.65 -1.21 Na2SO4:10H2O + Misenite -57.53 -68.33 -10.81 K8H6(SO4)7 + Nahcolite -2.66 -13.41 -10.74 NaHCO3 + Natron -5.87 -6.70 -0.82 Na2CO3:10H2O + Nesquehonite -0.31 -5.48 -5.17 MgCO3:3H2O + Pentahydrite -0.49 -1.77 -1.28 MgSO4:5H2O + Pirssonite -4.51 -13.75 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.74 -14.93 -5.19 Ca(OH)2 + Schoenite -1.37 -5.70 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.73 0.17 0.90 KCl + Syngenite -0.84 -8.29 -7.45 K2Ca(SO4)2:H2O + Trona -7.36 -18.75 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 21. + +x Na K Mg Ca Cl S + 1.0313e+002 2.0871e+000 2.6658e-001 2.7724e+000 2.3629e-003 6.0764e+000 7.6121e-001 +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 3.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.36 -4.36 3.443e-003 3.140e-003 -3.030e-004 +Bischofite -2.23 2.22 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 3.125e-004 3.035e-004 -8.944e-006 +Carnallite -1.94 2.39 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 6.354e-007 +Epsomite -0.20 -2.08 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.11 -5.35 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.13 -4.71 -4.58 0.000e+000 0 0.000e+000 +Halite 0.00 1.57 1.57 2.313e-001 2.341e-001 2.858e-003 +Hexahydrite -0.28 -1.91 -1.63 0.000e+000 0 0.000e+000 +Kieserite -0.92 -1.04 -0.12 0.000e+000 0 0.000e+000 +Polyhalite 0.00 -13.74 -13.74 1.030e-003 1.188e-003 1.575e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.539e-002 4.401e-004 + C 1.308e-002 1.269e-004 + Ca 2.363e-003 2.291e-005 + Cl 6.076e+000 5.892e-002 + K 2.666e-001 2.585e-003 + Mg 2.772e+000 2.688e-002 + Na 2.087e+000 2.024e-002 + S 7.612e-001 7.381e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.483 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 601683 + Density (g/cm3) = 1.30242 + Activity of water = 0.670 + Ionic strength = 1.129e+001 + Mass of water (kg) = 9.697e-003 + Total alkalinity (eq/kg) = 2.715e-002 + Total CO2 (mol/kg) = 1.308e-002 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.49 + Iterations = 9 + Gamma iterations = 5 + Osmotic coefficient = 1.84989 + Density of water = 0.99706 + Total H = 1.076484e+000 + Total O = 5.681518e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 5.276e-006 2.048e-007 -5.278 -6.689 -1.411 + H+ 1.588e-009 3.287e-008 -8.799 -7.483 1.316 + H2O 5.551e+001 6.701e-001 1.744 -0.174 0.000 +Br 4.539e-002 + Br- 4.539e-002 6.144e-002 -1.343 -1.212 0.131 +C(4) 1.308e-002 + MgCO3 1.038e-002 1.038e-002 -1.984 -1.984 0.000 + HCO3- 1.573e-003 1.009e-004 -2.803 -3.996 -1.193 + CO3-2 1.125e-003 1.406e-007 -2.949 -6.852 -3.903 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 2.303e-006 1.077e-005 -5.638 -4.968 0.670 +Ca 2.363e-003 + Ca+2 2.357e-003 2.792e-002 -2.628 -1.554 1.074 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 6.076e+000 + Cl- 6.076e+000 4.600e+000 0.784 0.663 -0.121 +K 2.666e-001 + K+ 2.666e-001 3.170e-001 -0.574 -0.499 0.075 +Mg 2.772e+000 + Mg+2 2.759e+000 8.713e+001 0.441 1.940 1.499 + MgCO3 1.038e-002 1.038e-002 -1.984 -1.984 0.000 + MgOH+ 2.557e-003 2.757e-003 -2.592 -2.559 0.033 +Na 2.087e+000 + Na+ 2.087e+000 8.077e+000 0.320 0.907 0.588 +S(6) 7.612e-001 + SO4-2 7.612e-001 1.557e-003 -0.118 -2.808 -2.689 + HSO4- 5.010e-009 4.877e-009 -8.300 -8.312 -0.012 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.36 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.03 -3.81 -1.78 K2SO4 + Bischofite -2.23 2.22 4.46 MgCl2:6H2O + Bloedite -0.21 -2.56 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.56 -11.44 -10.88 Mg(OH)2 + Burkeite -6.25 -7.02 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -1.94 2.39 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 3.76 -13.32 -17.08 CaMg(CO3)2 + Epsomite -0.20 -2.08 -1.88 MgSO4:7H2O + Gaylussite -4.89 -14.31 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.40 -6.20 -3.80 NaK3(SO4)2 + Glauberite -0.11 -5.35 -5.25 Na2Ca(SO4)2 + Gypsum -0.13 -4.71 -4.58 CaSO4:2H2O + H2O(g) -1.68 -0.17 1.51 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.28 -1.91 -1.63 MgSO4:6H2O + Kainite -1.03 -1.23 -0.19 KMgClSO4:3H2O + Kalicinite -4.78 -14.83 -10.06 KHCO3 + Kieserite -0.92 -1.04 -0.12 MgSO4:H2O + Labile_S -1.02 -6.70 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.68 -1.56 -0.89 MgSO4:4H2O + Leonite -1.39 -5.37 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.92 -4.91 -7.83 MgCO3 + Mirabilite -1.52 -2.73 -1.21 Na2SO4:10H2O + Misenite -57.74 -68.54 -10.81 K8H6(SO4)7 + Nahcolite -2.69 -13.43 -10.74 NaHCO3 + Natron -5.95 -6.78 -0.82 Na2CO3:10H2O + Nesquehonite -0.27 -5.43 -5.17 MgCO3:3H2O + Pentahydrite -0.45 -1.74 -1.28 MgSO4:5H2O + Pirssonite -4.56 -13.79 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.74 -14.93 -5.19 Ca(OH)2 + Schoenite -1.39 -5.72 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.74 0.16 0.90 KCl + Syngenite -0.89 -8.34 -7.45 K2Ca(SO4)2:H2O + Trona -7.43 -18.81 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 22. + +x Na K Mg Ca Cl S + 1.0928e+002 1.9067e+000 2.4887e-001 2.9210e+000 2.1825e-003 6.1340e+000 7.7141e-001 +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 3.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.36 -4.36 3.140e-003 2.847e-003 -2.927e-004 +Bischofite -2.15 2.30 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 3.035e-004 2.916e-004 -1.186e-005 +Carnallite -1.87 2.46 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 7.647e-007 +Epsomite -0.17 -2.05 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.15 -5.40 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.14 -4.72 -4.58 0.000e+000 0 0.000e+000 +Halite 0.00 1.57 1.57 2.341e-001 2.369e-001 2.791e-003 +Hexahydrite -0.24 -1.87 -1.63 0.000e+000 0 0.000e+000 +Kieserite -0.86 -0.98 -0.12 0.000e+000 0 0.000e+000 +Polyhalite 0.00 -13.74 -13.74 1.188e-003 1.341e-003 1.538e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.810e-002 4.401e-004 + C 1.508e-002 1.380e-004 + Ca 2.182e-003 1.997e-005 + Cl 6.134e+000 5.613e-002 + K 2.489e-001 2.277e-003 + Mg 2.921e+000 2.673e-002 + Na 1.907e+000 1.745e-002 + S 7.714e-001 7.059e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.472 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 613478 + Density (g/cm3) = 1.30881 + Activity of water = 0.663 + Ionic strength = 1.153e+001 + Mass of water (kg) = 9.151e-003 + Total alkalinity (eq/kg) = 3.136e-002 + Total CO2 (mol/kg) = 1.508e-002 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.56 + Iterations = 9 + Gamma iterations = 5 + Osmotic coefficient = 1.89854 + Density of water = 0.99706 + Total H = 1.015869e+000 + Total O = 5.365890e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 5.741e-006 1.972e-007 -5.241 -6.705 -1.464 + H+ 1.493e-009 3.375e-008 -8.826 -7.472 1.354 + H2O 5.551e+001 6.626e-001 1.744 -0.179 0.000 +Br 4.810e-002 + Br- 4.810e-002 6.656e-002 -1.318 -1.177 0.141 +C(4) 1.508e-002 + MgCO3 1.208e-002 1.208e-002 -1.918 -1.918 0.000 + HCO3- 1.661e-003 9.716e-005 -2.780 -4.013 -1.233 + CO3-2 1.331e-003 1.318e-007 -2.876 -6.880 -4.004 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 2.264e-006 1.077e-005 -5.645 -4.968 0.677 +Ca 2.182e-003 + Ca+2 2.177e-003 2.978e-002 -2.662 -1.526 1.136 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 6.134e+000 + Cl- 6.134e+000 4.692e+000 0.788 0.671 -0.116 +K 2.489e-001 + K+ 2.489e-001 3.069e-001 -0.604 -0.513 0.091 +Mg 2.921e+000 + Mg+2 2.906e+000 1.081e+002 0.463 2.034 1.571 + MgCO3 1.208e-002 1.208e-002 -1.918 -1.918 0.000 + MgOH+ 2.870e-003 3.295e-003 -2.542 -2.482 0.060 +Na 1.907e+000 + Na+ 1.907e+000 7.918e+000 0.280 0.899 0.618 +S(6) 7.714e-001 + SO4-2 7.714e-001 1.460e-003 -0.113 -2.836 -2.723 + HSO4- 4.580e-009 4.696e-009 -8.339 -8.328 0.011 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.36 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.09 -3.86 -1.78 K2SO4 + Bischofite -2.15 2.30 4.46 MgCl2:6H2O + Bloedite -0.21 -2.55 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.50 -11.38 -10.88 Mg(OH)2 + Burkeite -6.39 -7.16 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -1.87 2.46 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 3.83 -13.25 -17.08 CaMg(CO3)2 + Epsomite -0.17 -2.05 -1.88 MgSO4:7H2O + Gaylussite -4.96 -14.38 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.51 -6.31 -3.80 NaK3(SO4)2 + Glauberite -0.15 -5.40 -5.25 Na2Ca(SO4)2 + Gypsum -0.14 -4.72 -4.58 CaSO4:2H2O + H2O(g) -1.69 -0.18 1.51 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.24 -1.87 -1.63 MgSO4:6H2O + Kainite -0.99 -1.18 -0.19 KMgClSO4:3H2O + Kalicinite -4.81 -14.86 -10.06 KHCO3 + Kieserite -0.86 -0.98 -0.12 MgSO4:H2O + Labile_S -1.12 -6.80 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.63 -1.52 -0.89 MgSO4:4H2O + Leonite -1.40 -5.38 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.99 -4.85 -7.83 MgCO3 + Mirabilite -1.61 -2.83 -1.21 Na2SO4:10H2O + Misenite -57.98 -68.78 -10.81 K8H6(SO4)7 + Nahcolite -2.71 -13.45 -10.74 NaHCO3 + Natron -6.05 -6.87 -0.82 Na2CO3:10H2O + Nesquehonite -0.22 -5.38 -5.17 MgCO3:3H2O + Pentahydrite -0.41 -1.70 -1.28 MgSO4:5H2O + Pirssonite -4.61 -13.85 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.75 -14.94 -5.19 Ca(OH)2 + Schoenite -1.41 -5.74 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.74 0.16 0.90 KCl + Syngenite -0.95 -8.40 -7.45 K2Ca(SO4)2:H2O + Trona -7.51 -18.89 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 23. + +x Na K Mg Ca Cl S + 1.1622e+002 1.7133e+000 2.2992e-001 3.0890e+000 1.9820e-003 6.2088e+000 7.8338e-001 +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 3.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.36 -4.36 2.847e-003 2.567e-003 -2.799e-004 +Bischofite -2.06 2.40 4.46 0.000e+000 0 0.000e+000 +Calcite 0.00 -8.41 -8.41 2.916e-004 2.755e-004 -1.616e-005 +Carnallite -1.78 2.55 4.33 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 9.532e-007 +Epsomite -0.14 -2.02 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.21 -5.45 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.15 -4.73 -4.58 0.000e+000 0 0.000e+000 +Halite 0.00 1.57 1.57 2.369e-001 2.396e-001 2.705e-003 +Hexahydrite -0.20 -1.83 -1.63 0.000e+000 0 0.000e+000 +Kieserite -0.79 -0.91 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -0.00 -13.74 -13.74 1.341e-003 1.491e-003 1.495e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 5.115e-002 4.401e-004 + C 1.780e-002 1.532e-004 + Ca 1.982e-003 1.705e-005 + Cl 6.209e+000 5.342e-002 + K 2.299e-001 1.978e-003 + Mg 3.089e+000 2.658e-002 + Na 1.713e+000 1.474e-002 + S 7.834e-001 6.741e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.459 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 628318 + Density (g/cm3) = 1.31656 + Activity of water = 0.653 + Ionic strength = 1.182e+001 + Mass of water (kg) = 8.605e-003 + Total alkalinity (eq/kg) = 3.711e-002 + Total CO2 (mol/kg) = 1.780e-002 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.248e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.64 + Iterations = 9 + Gamma iterations = 5 + Osmotic coefficient = 1.95568 + Density of water = 0.99706 + Total H = 9.552708e-001 + Total O = 5.050645e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 6.304e-006 1.887e-007 -5.200 -6.724 -1.524 + H+ 1.385e-009 3.479e-008 -8.858 -7.459 1.400 + H2O 5.551e+001 6.534e-001 1.744 -0.185 0.000 +Br 5.115e-002 + Br- 5.115e-002 7.258e-002 -1.291 -1.139 0.152 +C(4) 1.780e-002 + MgCO3 1.441e-002 1.441e-002 -1.841 -1.841 0.000 + HCO3- 1.775e-003 9.296e-005 -2.751 -4.032 -1.281 + CO3-2 1.605e-003 1.223e-007 -2.795 -6.912 -4.118 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 + CO2 2.216e-006 1.077e-005 -5.654 -4.968 0.687 +Ca 1.982e-003 + Ca+2 1.976e-003 3.208e-002 -2.704 -1.494 1.210 + CaCO3 5.560e-006 5.560e-006 -5.255 -5.255 0.000 +Cl 6.209e+000 + Cl- 6.209e+000 4.807e+000 0.793 0.682 -0.111 +K 2.299e-001 + K+ 2.299e-001 2.957e-001 -0.638 -0.529 0.109 +Mg 3.089e+000 + Mg+2 3.071e+000 1.390e+002 0.487 2.143 1.656 + MgCO3 1.441e-002 1.441e-002 -1.841 -1.841 0.000 + MgOH+ 3.282e-003 4.053e-003 -2.484 -2.392 0.092 +Na 1.713e+000 + Na+ 1.713e+000 7.729e+000 0.234 0.888 0.654 +S(6) 7.834e-001 + SO4-2 7.834e-001 1.355e-003 -0.106 -2.868 -2.762 + HSO4- 4.140e-009 4.493e-009 -8.383 -8.347 0.035 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.36 -4.36 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.15 -3.93 -1.78 K2SO4 + Bischofite -2.06 2.40 4.46 MgCl2:6H2O + Bloedite -0.21 -2.56 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.43 -11.31 -10.88 Mg(OH)2 + Burkeite -6.55 -7.32 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -1.78 2.55 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite 3.91 -13.18 -17.08 CaMg(CO3)2 + Epsomite -0.14 -2.02 -1.88 MgSO4:7H2O + Gaylussite -5.05 -14.47 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.63 -6.44 -3.80 NaK3(SO4)2 + Glauberite -0.21 -5.45 -5.25 Na2Ca(SO4)2 + Gypsum -0.15 -4.73 -4.58 CaSO4:2H2O + H2O(g) -1.69 -0.18 1.51 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.20 -1.83 -1.63 MgSO4:6H2O + Kainite -0.93 -1.13 -0.19 KMgClSO4:3H2O + Kalicinite -4.84 -14.90 -10.06 KHCO3 + Kieserite -0.79 -0.91 -0.12 MgSO4:H2O + Labile_S -1.24 -6.91 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.58 -1.46 -0.89 MgSO4:4H2O + Leonite -1.41 -5.39 -3.98 K2Mg(SO4)2:4H2O + Magnesite 3.06 -4.77 -7.83 MgCO3 + Mirabilite -1.73 -2.94 -1.21 Na2SO4:10H2O + Misenite -58.25 -69.06 -10.81 K8H6(SO4)7 + Nahcolite -2.74 -13.48 -10.74 NaHCO3 + Natron -6.16 -6.98 -0.82 Na2CO3:10H2O + Nesquehonite -0.16 -5.32 -5.17 MgCO3:3H2O + Pentahydrite -0.36 -1.65 -1.28 MgSO4:5H2O + Pirssonite -4.68 -13.91 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.75 -14.94 -5.19 Ca(OH)2 + Schoenite -1.43 -5.76 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.75 0.15 0.90 KCl + Syngenite -1.02 -8.47 -7.45 K2Ca(SO4)2:H2O + Trona -7.60 -18.99 -11.38 Na3H(CO3)2:2H2O + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +----------- +End of run. +----------- + diff --git a/ex18.out b/ex18.out index 4448edc3..b3623e85 100644 --- a/ex18.out +++ b/ex18.out @@ -104,14 +104,14 @@ Initial solution 1. Recharge number 3 Elements Molality Moles - C(4) 4.300e-03 4.300e-03 - Ca 1.200e-03 1.200e-03 - Cl 2.000e-05 2.000e-05 - Fe(2) 1.000e-06 1.000e-06 - K 2.000e-05 2.000e-05 - Mg 1.010e-03 1.010e-03 - Na 2.000e-05 2.000e-05 - S(6) 1.600e-04 1.600e-04 + C(4) 4.300e-003 4.300e-003 + Ca 1.200e-003 1.200e-003 + Cl 2.000e-005 2.000e-005 + Fe(2) 1.000e-006 1.000e-006 + K 2.000e-005 2.000e-005 + Mg 1.010e-003 1.010e-003 + Na 2.000e-005 2.000e-005 + S(6) 1.600e-004 1.600e-004 ----------------------------Description of solution---------------------------- @@ -120,85 +120,85 @@ Initial solution 1. Recharge number 3 Specific Conductance (uS/cm, 9 oC) = 272 Density (g/cm3) = 1.00000 Activity of water = 1.000 - Ionic strength = 6.543e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.016e-03 - Total CO2 (mol/kg) = 4.300e-03 + Ionic strength = 6.543e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.016e-003 + Total CO2 (mol/kg) = 4.300e-003 Temperature (deg C) = 9.90 - Electrical balance (eq) = 1.061e-04 + Electrical balance (eq) = 1.061e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24 Iterations = 8 - Total H = 1.110164e+02 - Total O = 5.551946e+01 + Total H = 1.110164e+002 + Total O = 5.551946e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.120e-07 1.029e-07 -6.951 -6.988 -0.037 - H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -C(4) 4.300e-03 - HCO3- 3.929e-03 3.623e-03 -2.406 -2.441 -0.035 - CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001 - MgHCO3+ 3.098e-05 2.850e-05 -4.509 -4.545 -0.036 - CaHCO3+ 3.027e-05 2.792e-05 -4.519 -4.554 -0.035 - CO3-2 5.765e-06 4.168e-06 -5.239 -5.380 -0.141 - CaCO3 4.727e-06 4.734e-06 -5.325 -5.325 0.001 - MgCO3 2.208e-06 2.211e-06 -5.656 -5.655 0.001 - FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 - FeCO3 5.289e-08 5.297e-08 -7.277 -7.276 0.001 - NaHCO3 3.737e-08 3.742e-08 -7.428 -7.427 0.001 - NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -Ca 1.200e-03 - Ca+2 1.151e-03 8.317e-04 -2.939 -3.080 -0.141 - CaHCO3+ 3.027e-05 2.792e-05 -4.519 -4.554 -0.035 - CaSO4 1.393e-05 1.395e-05 -4.856 -4.855 0.001 - CaCO3 4.727e-06 4.734e-06 -5.325 -5.325 0.001 - CaOH+ 5.323e-09 4.897e-09 -8.274 -8.310 -0.036 - CaHSO4+ 2.136e-12 1.965e-12 -11.670 -11.707 -0.036 -Cl 2.000e-05 - Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 - FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 -Fe(2) 1.000e-06 - Fe+2 7.296e-07 5.298e-07 -6.137 -6.276 -0.139 - FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 - FeCO3 5.289e-08 5.297e-08 -7.277 -7.276 0.001 - FeSO4 6.861e-09 6.871e-09 -8.164 -8.163 0.001 - FeOH+ 1.969e-09 1.811e-09 -8.706 -8.742 -0.036 - FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 - FeHSO4+ 1.361e-15 1.252e-15 -14.866 -14.903 -0.036 -H(0) 1.316e-18 - H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 -K 2.000e-05 - K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 - KSO4- 1.037e-08 9.538e-09 -7.984 -8.021 -0.036 - KOH 2.256e-12 2.260e-12 -11.647 -11.646 0.001 -Mg 1.010e-03 - Mg+2 9.662e-04 7.011e-04 -3.015 -3.154 -0.139 - MgHCO3+ 3.098e-05 2.850e-05 -4.509 -4.545 -0.036 - MgSO4 1.063e-05 1.064e-05 -4.974 -4.973 0.001 - MgCO3 2.208e-06 2.211e-06 -5.656 -5.655 0.001 - MgOH+ 2.335e-08 2.148e-08 -7.632 -7.668 -0.036 -Na 2.000e-05 - Na+ 1.995e-05 1.837e-05 -4.700 -4.736 -0.036 - NaHCO3 3.737e-08 3.742e-08 -7.428 -7.427 0.001 - NaSO4- 8.826e-09 8.119e-09 -8.054 -8.090 -0.036 - NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 - NaOH 4.299e-12 4.306e-12 -11.367 -11.366 0.001 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 -S(6) 1.600e-04 - SO4-2 1.354e-04 9.754e-05 -3.868 -4.011 -0.142 - CaSO4 1.393e-05 1.395e-05 -4.856 -4.855 0.001 - MgSO4 1.063e-05 1.064e-05 -4.974 -4.973 0.001 - KSO4- 1.037e-08 9.538e-09 -7.984 -8.021 -0.036 - NaSO4- 8.826e-09 8.119e-09 -8.054 -8.090 -0.036 - FeSO4 6.861e-09 6.871e-09 -8.164 -8.163 0.001 - HSO4- 2.136e-10 1.965e-10 -9.670 -9.707 -0.036 - CaHSO4+ 2.136e-12 1.965e-12 -11.670 -11.707 -0.036 - FeHSO4+ 1.361e-15 1.252e-15 -14.866 -14.903 -0.036 + OH- 1.120e-007 1.029e-007 -6.951 -6.988 -0.037 + H+ 3.038e-008 2.818e-008 -7.517 -7.550 -0.033 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +C(4) 4.300e-003 + HCO3- 3.929e-003 3.623e-003 -2.406 -2.441 -0.035 + CO2 2.970e-004 2.974e-004 -3.527 -3.527 0.001 + MgHCO3+ 3.098e-005 2.850e-005 -4.509 -4.545 -0.036 + CaHCO3+ 3.027e-005 2.792e-005 -4.519 -4.554 -0.035 + CO3-2 5.765e-006 4.168e-006 -5.239 -5.380 -0.141 + CaCO3 4.727e-006 4.734e-006 -5.325 -5.325 0.001 + MgCO3 2.208e-006 2.211e-006 -5.656 -5.655 0.001 + FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036 + FeCO3 5.289e-008 5.297e-008 -7.277 -7.276 0.001 + NaHCO3 3.737e-008 3.742e-008 -7.428 -7.427 0.001 + NaCO3- 6.948e-010 6.391e-010 -9.158 -9.194 -0.036 +Ca 1.200e-003 + Ca+2 1.151e-003 8.317e-004 -2.939 -3.080 -0.141 + CaHCO3+ 3.027e-005 2.792e-005 -4.519 -4.554 -0.035 + CaSO4 1.393e-005 1.395e-005 -4.856 -4.855 0.001 + CaCO3 4.727e-006 4.734e-006 -5.325 -5.325 0.001 + CaOH+ 5.323e-009 4.897e-009 -8.274 -8.310 -0.036 + CaHSO4+ 2.136e-012 1.965e-012 -11.670 -11.707 -0.036 +Cl 2.000e-005 + Cl- 2.000e-005 1.838e-005 -4.699 -4.736 -0.037 + FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036 +Fe(2) 1.000e-006 + Fe+2 7.296e-007 5.298e-007 -6.137 -6.276 -0.139 + FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036 + FeCO3 5.289e-008 5.297e-008 -7.277 -7.276 0.001 + FeSO4 6.861e-009 6.871e-009 -8.164 -8.163 0.001 + FeOH+ 1.969e-009 1.811e-009 -8.706 -8.742 -0.036 + FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036 + FeHSO4+ 1.361e-015 1.252e-015 -14.866 -14.903 -0.036 +H(0) 1.316e-018 + H2 6.579e-019 6.588e-019 -18.182 -18.181 0.001 +K 2.000e-005 + K+ 1.999e-005 1.837e-005 -4.699 -4.736 -0.037 + KSO4- 1.037e-008 9.538e-009 -7.984 -8.021 -0.036 + KOH 2.256e-012 2.260e-012 -11.647 -11.646 0.001 +Mg 1.010e-003 + Mg+2 9.662e-004 7.011e-004 -3.015 -3.154 -0.139 + MgHCO3+ 3.098e-005 2.850e-005 -4.509 -4.545 -0.036 + MgSO4 1.063e-005 1.064e-005 -4.974 -4.973 0.001 + MgCO3 2.208e-006 2.211e-006 -5.656 -5.655 0.001 + MgOH+ 2.335e-008 2.148e-008 -7.632 -7.668 -0.036 +Na 2.000e-005 + Na+ 1.995e-005 1.837e-005 -4.700 -4.736 -0.036 + NaHCO3 3.737e-008 3.742e-008 -7.428 -7.427 0.001 + NaSO4- 8.826e-009 8.119e-009 -8.054 -8.090 -0.036 + NaCO3- 6.948e-010 6.391e-010 -9.158 -9.194 -0.036 + NaOH 4.299e-012 4.306e-012 -11.367 -11.366 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -61.151 -61.151 0.001 +S(6) 1.600e-004 + SO4-2 1.354e-004 9.754e-005 -3.868 -4.011 -0.142 + CaSO4 1.393e-005 1.395e-005 -4.856 -4.855 0.001 + MgSO4 1.063e-005 1.064e-005 -4.974 -4.973 0.001 + KSO4- 1.037e-008 9.538e-009 -7.984 -8.021 -0.036 + NaSO4- 8.826e-009 8.119e-009 -8.054 -8.090 -0.036 + FeSO4 6.861e-009 6.871e-009 -8.164 -8.163 0.001 + HSO4- 2.136e-010 1.965e-010 -9.670 -9.707 -0.036 + CaHSO4+ 2.136e-012 1.965e-012 -11.670 -11.707 -0.036 + FeHSO4+ 1.361e-015 1.252e-015 -14.866 -14.903 -0.036 ------------------------------Saturation indices------------------------------- @@ -226,15 +226,15 @@ Initial solution 2. Mysse Elements Molality Moles - C(4) 6.870e-03 6.870e-03 - Ca 1.128e-02 1.128e-02 - Cl 1.785e-02 1.785e-02 - Fe(2) 4.000e-07 4.000e-07 - K 2.540e-03 2.540e-03 - Mg 4.540e-03 4.540e-03 - Na 3.189e-02 3.189e-02 - S(-2) 2.600e-04 2.600e-04 - S(6) 1.986e-02 1.986e-02 + C(4) 6.870e-003 6.870e-003 + Ca 1.128e-002 1.128e-002 + Cl 1.785e-002 1.785e-002 + Fe(2) 4.000e-007 4.000e-007 + K 2.540e-003 2.540e-003 + Mg 4.540e-003 4.540e-003 + Na 3.189e-002 3.189e-002 + S(-2) 2.600e-004 2.600e-004 + S(6) 1.986e-002 1.986e-002 ----------------------------Description of solution---------------------------- @@ -243,16 +243,16 @@ Initial solution 2. Mysse Specific Conductance (uS/cm, 63 oC) = 9972 Density (g/cm3) = 0.98563 Activity of water = 0.999 - Ionic strength = 7.256e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.258e-03 - Total CO2 (mol/kg) = 6.870e-03 + Ionic strength = 7.256e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.258e-003 + Total CO2 (mol/kg) = 6.870e-003 Temperature (deg C) = 63.00 - Electrical balance (eq) = 3.242e-03 + Electrical balance (eq) = 3.242e-003 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.20 Iterations = 8 - Total H = 1.110179e+02 - Total O = 5.560448e+01 + Total H = 1.110179e+002 + Total O = 5.560448e+001 ---------------------------------Redox couples--------------------------------- @@ -265,77 +265,77 @@ Initial solution 2. Mysse Log Log Log Species Molality Activity Molality Activity Gamma - OH- 5.726e-07 4.419e-07 -6.242 -6.355 -0.112 - H+ 2.963e-07 2.455e-07 -6.528 -6.610 -0.082 - H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 -C(4) 6.870e-03 - HCO3- 4.711e-03 3.746e-03 -2.327 -2.426 -0.100 - CO2 1.784e-03 1.814e-03 -2.749 -2.741 0.007 - CaHCO3+ 2.347e-04 1.867e-04 -3.629 -3.729 -0.100 - MgHCO3+ 6.578e-05 5.169e-05 -4.182 -4.287 -0.105 - NaHCO3 5.046e-05 5.131e-05 -4.297 -4.290 0.007 - CaCO3 1.560e-05 1.586e-05 -4.807 -4.800 0.007 - NaCO3- 3.512e-06 2.760e-06 -5.454 -5.559 -0.105 - CO3-2 2.780e-06 1.112e-06 -5.556 -5.954 -0.398 - MgCO3 1.642e-06 1.670e-06 -5.784 -5.777 0.007 - FeHCO3+ 1.177e-08 9.248e-09 -7.929 -8.034 -0.105 - FeCO3 6.474e-10 6.583e-10 -9.189 -9.182 0.007 -Ca 1.128e-02 - Ca+2 7.217e-03 2.899e-03 -2.142 -2.538 -0.396 - CaSO4 3.813e-03 3.877e-03 -2.419 -2.411 0.007 - CaHCO3+ 2.347e-04 1.867e-04 -3.629 -3.729 -0.100 - CaCO3 1.560e-05 1.586e-05 -4.807 -4.800 0.007 - CaHSO4+ 1.322e-08 1.039e-08 -7.879 -7.983 -0.105 - CaOH+ 2.491e-09 1.957e-09 -8.604 -8.708 -0.105 -Cl 1.785e-02 - Cl- 1.785e-02 1.381e-02 -1.748 -1.860 -0.111 - FeCl+ 5.988e-10 4.706e-10 -9.223 -9.327 -0.105 -Fe(2) 4.000e-07 - Fe(HS)2 2.830e-07 2.878e-07 -6.548 -6.541 0.007 - Fe+2 5.978e-08 2.468e-08 -7.223 -7.608 -0.384 - FeSO4 3.911e-08 3.977e-08 -7.408 -7.400 0.007 - FeHCO3+ 1.177e-08 9.248e-09 -7.929 -8.034 -0.105 - Fe(HS)3- 4.561e-09 3.585e-09 -8.341 -8.446 -0.105 - FeCO3 6.474e-10 6.583e-10 -9.189 -9.182 0.007 - FeCl+ 5.988e-10 4.706e-10 -9.223 -9.327 -0.105 - FeOH+ 5.014e-10 3.940e-10 -9.300 -9.404 -0.105 - FeHSO4+ 1.125e-13 8.843e-14 -12.949 -13.053 -0.105 -H(0) 1.190e-09 - H2 5.948e-10 6.048e-10 -9.226 -9.218 0.007 -K 2.540e-03 - K+ 2.394e-03 1.852e-03 -2.621 -2.732 -0.111 - KSO4- 1.459e-04 1.146e-04 -3.836 -3.941 -0.105 - KOH 2.569e-11 2.613e-11 -10.590 -10.583 0.007 -Mg 4.540e-03 - MgSO4 2.360e-03 2.399e-03 -2.627 -2.620 0.007 - Mg+2 2.113e-03 8.783e-04 -2.675 -3.056 -0.381 - MgHCO3+ 6.578e-05 5.169e-05 -4.182 -4.287 -0.105 - MgCO3 1.642e-06 1.670e-06 -5.784 -5.777 0.007 - MgOH+ 3.463e-07 2.721e-07 -6.461 -6.565 -0.105 -Na 3.189e-02 - Na+ 3.090e-02 2.435e-02 -1.510 -1.613 -0.103 - NaSO4- 9.408e-04 7.393e-04 -3.027 -3.131 -0.105 - NaHCO3 5.046e-05 5.131e-05 -4.297 -4.290 0.007 - NaCO3- 3.512e-06 2.760e-06 -5.454 -5.559 -0.105 - NaOH 6.437e-10 6.545e-10 -9.191 -9.184 0.007 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.075 -63.067 0.007 -S(-2) 2.600e-04 - HS- 1.482e-04 1.144e-04 -3.829 -3.942 -0.112 - H2S 1.112e-04 1.131e-04 -3.954 -3.947 0.007 - Fe(HS)2 2.830e-07 2.878e-07 -6.548 -6.541 0.007 - Fe(HS)3- 4.561e-09 3.585e-09 -8.341 -8.446 -0.105 - S-2 1.449e-09 5.662e-10 -8.839 -9.247 -0.408 -S(6) 1.986e-02 - SO4-2 1.260e-02 4.892e-03 -1.900 -2.311 -0.411 - CaSO4 3.813e-03 3.877e-03 -2.419 -2.411 0.007 - MgSO4 2.360e-03 2.399e-03 -2.627 -2.620 0.007 - NaSO4- 9.408e-04 7.393e-04 -3.027 -3.131 -0.105 - KSO4- 1.459e-04 1.146e-04 -3.836 -3.941 -0.105 - HSO4- 3.792e-07 2.980e-07 -6.421 -6.526 -0.105 - FeSO4 3.911e-08 3.977e-08 -7.408 -7.400 0.007 - CaHSO4+ 1.322e-08 1.039e-08 -7.879 -7.983 -0.105 - FeHSO4+ 1.125e-13 8.843e-14 -12.949 -13.053 -0.105 + OH- 5.726e-007 4.419e-007 -6.242 -6.355 -0.112 + H+ 2.963e-007 2.455e-007 -6.528 -6.610 -0.082 + H2O 5.551e+001 9.985e-001 1.744 -0.001 0.000 +C(4) 6.870e-003 + HCO3- 4.711e-003 3.746e-003 -2.327 -2.426 -0.100 + CO2 1.784e-003 1.814e-003 -2.749 -2.741 0.007 + CaHCO3+ 2.347e-004 1.867e-004 -3.629 -3.729 -0.100 + MgHCO3+ 6.578e-005 5.169e-005 -4.182 -4.287 -0.105 + NaHCO3 5.046e-005 5.131e-005 -4.297 -4.290 0.007 + CaCO3 1.560e-005 1.586e-005 -4.807 -4.800 0.007 + NaCO3- 3.512e-006 2.760e-006 -5.454 -5.559 -0.105 + CO3-2 2.780e-006 1.112e-006 -5.556 -5.954 -0.398 + MgCO3 1.642e-006 1.670e-006 -5.784 -5.777 0.007 + FeHCO3+ 1.177e-008 9.248e-009 -7.929 -8.034 -0.105 + FeCO3 6.474e-010 6.583e-010 -9.189 -9.182 0.007 +Ca 1.128e-002 + Ca+2 7.217e-003 2.899e-003 -2.142 -2.538 -0.396 + CaSO4 3.813e-003 3.877e-003 -2.419 -2.411 0.007 + CaHCO3+ 2.347e-004 1.867e-004 -3.629 -3.729 -0.100 + CaCO3 1.560e-005 1.586e-005 -4.807 -4.800 0.007 + CaHSO4+ 1.322e-008 1.039e-008 -7.879 -7.983 -0.105 + CaOH+ 2.491e-009 1.957e-009 -8.604 -8.708 -0.105 +Cl 1.785e-002 + Cl- 1.785e-002 1.381e-002 -1.748 -1.860 -0.111 + FeCl+ 5.988e-010 4.706e-010 -9.223 -9.327 -0.105 +Fe(2) 4.000e-007 + Fe(HS)2 2.830e-007 2.878e-007 -6.548 -6.541 0.007 + Fe+2 5.978e-008 2.468e-008 -7.223 -7.608 -0.384 + FeSO4 3.911e-008 3.977e-008 -7.408 -7.400 0.007 + FeHCO3+ 1.177e-008 9.248e-009 -7.929 -8.034 -0.105 + Fe(HS)3- 4.561e-009 3.585e-009 -8.341 -8.446 -0.105 + FeCO3 6.474e-010 6.583e-010 -9.189 -9.182 0.007 + FeCl+ 5.988e-010 4.706e-010 -9.223 -9.327 -0.105 + FeOH+ 5.014e-010 3.940e-010 -9.300 -9.404 -0.105 + FeHSO4+ 1.125e-013 8.843e-014 -12.949 -13.053 -0.105 +H(0) 1.190e-009 + H2 5.948e-010 6.048e-010 -9.226 -9.218 0.007 +K 2.540e-003 + K+ 2.394e-003 1.852e-003 -2.621 -2.732 -0.111 + KSO4- 1.459e-004 1.146e-004 -3.836 -3.941 -0.105 + KOH 2.569e-011 2.613e-011 -10.590 -10.583 0.007 +Mg 4.540e-003 + MgSO4 2.360e-003 2.399e-003 -2.627 -2.620 0.007 + Mg+2 2.113e-003 8.783e-004 -2.675 -3.056 -0.381 + MgHCO3+ 6.578e-005 5.169e-005 -4.182 -4.287 -0.105 + MgCO3 1.642e-006 1.670e-006 -5.784 -5.777 0.007 + MgOH+ 3.463e-007 2.721e-007 -6.461 -6.565 -0.105 +Na 3.189e-002 + Na+ 3.090e-002 2.435e-002 -1.510 -1.613 -0.103 + NaSO4- 9.408e-004 7.393e-004 -3.027 -3.131 -0.105 + NaHCO3 5.046e-005 5.131e-005 -4.297 -4.290 0.007 + NaCO3- 3.512e-006 2.760e-006 -5.454 -5.559 -0.105 + NaOH 6.437e-010 6.545e-010 -9.191 -9.184 0.007 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -63.075 -63.067 0.007 +S(-2) 2.600e-004 + HS- 1.482e-004 1.144e-004 -3.829 -3.942 -0.112 + H2S 1.112e-004 1.131e-004 -3.954 -3.947 0.007 + Fe(HS)2 2.830e-007 2.878e-007 -6.548 -6.541 0.007 + Fe(HS)3- 4.561e-009 3.585e-009 -8.341 -8.446 -0.105 + S-2 1.449e-009 5.662e-010 -8.839 -9.247 -0.408 +S(6) 1.986e-002 + SO4-2 1.260e-002 4.892e-003 -1.900 -2.311 -0.411 + CaSO4 3.813e-003 3.877e-003 -2.419 -2.411 0.007 + MgSO4 2.360e-003 2.399e-003 -2.627 -2.620 0.007 + NaSO4- 9.408e-004 7.393e-004 -3.027 -3.131 -0.105 + KSO4- 1.459e-004 1.146e-004 -3.836 -3.941 -0.105 + HSO4- 3.792e-007 2.980e-007 -6.421 -6.526 -0.105 + FeSO4 3.911e-008 3.977e-008 -7.408 -7.400 0.007 + CaHSO4+ 1.322e-008 1.039e-008 -7.879 -7.983 -0.105 + FeHSO4+ 1.125e-013 8.843e-014 -12.949 -13.053 -0.105 ------------------------------Saturation indices------------------------------- @@ -371,22 +371,22 @@ Using Cl1 standard precision optimization routine. Solution 1: Recharge number 3 Input Delta Input+Delta - pH 7.550e+00 + 0.000e+00 = 7.550e+00 - Alkalinity 4.016e-03 + 0.000e+00 = 4.016e-03 - C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 - Ca 1.200e-03 + -5.306e-05 = 1.147e-03 - Cl 2.000e-05 + 0.000e+00 = 2.000e-05 - Fe(2) 1.000e-06 + 0.000e+00 = 1.000e-06 - Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 - H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - K 2.000e-05 + 0.000e+00 = 2.000e-05 - Mg 1.010e-03 + 0.000e+00 = 1.010e-03 - Na 2.000e-05 + 0.000e+00 = 2.000e-05 - O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(6) 1.600e-04 + 0.000e+00 = 1.600e-04 - X 0.000e+00 + 0.000e+00 = 0.000e+00 + pH 7.550e+000 + 0.000e+000 = 7.550e+000 + Alkalinity 4.016e-003 + 0.000e+000 = 4.016e-003 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 4.300e-003 + 0.000e+000 = 4.300e-003 + Ca 1.200e-003 + -5.306e-005 = 1.147e-003 + Cl 2.000e-005 + 0.000e+000 = 2.000e-005 + Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006 + Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 + H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + K 2.000e-005 + 0.000e+000 = 2.000e-005 + Mg 1.010e-003 + 0.000e+000 = 1.010e-003 + Na 2.000e-005 + 0.000e+000 = 2.000e-005 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(6) 1.600e-004 + 0.000e+000 = 1.600e-004 + X 0.000e+000 + 0.000e+000 = 0.000e+000 13C(-4) -7 + 0 = -7 13C(4) -7 + 0 = -7 34S(-2) 9.7 + 0 = 9.7 @@ -395,22 +395,22 @@ Solution 1: Recharge number 3 Solution 2: Mysse Input Delta Input+Delta - pH 6.610e+00 + 0.000e+00 = 6.610e+00 - Alkalinity 5.258e-03 + 0.000e+00 = 5.258e-03 - C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 6.870e-03 + 0.000e+00 = 6.870e-03 - Ca 1.128e-02 + 0.000e+00 = 1.128e-02 - Cl 1.785e-02 + 0.000e+00 = 1.785e-02 - Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 - Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 - H(0) 1.190e-09 + 0.000e+00 = 1.190e-09 - K 2.540e-03 + 0.000e+00 = 2.540e-03 - Mg 4.540e-03 + 0.000e+00 = 4.540e-03 - Na 3.189e-02 + -1.256e-03 = 3.063e-02 - O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 - S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 - X 0.000e+00 + 0.000e+00 = 0.000e+00 + pH 6.610e+000 + 0.000e+000 = 6.610e+000 + Alkalinity 5.258e-003 + 0.000e+000 = 5.258e-003 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 6.870e-003 + 0.000e+000 = 6.870e-003 + Ca 1.128e-002 + 0.000e+000 = 1.128e-002 + Cl 1.785e-002 + 0.000e+000 = 1.785e-002 + Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007 + Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 + H(0) 1.190e-009 + 0.000e+000 = 1.190e-009 + K 2.540e-003 + 0.000e+000 = 2.540e-003 + Mg 4.540e-003 + 0.000e+000 = 4.540e-003 + Na 3.189e-002 + -1.256e-003 = 3.063e-002 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004 + S(6) 1.986e-002 + 9.930e-004 = 2.085e-002 + X 0.000e+000 + 0.000e+000 = 0.000e+000 13C(-4) -2.3 + 0 = -2.3 13C(4) -2.3 + 0 = -2.3 34S(-2) -22.1 + 0 = -22.1 @@ -424,29 +424,29 @@ Isotopic composition of phases: 34S Pyrite -22 + 2 = -20 Solution fractions: Minimum Maximum - Solution 1 1.000e+00 9.999e-01 1.000e+00 - Solution 2 1.000e+00 1.000e+00 1.000e+00 + Solution 1 1.000e+000 9.999e-001 1.000e+000 + Solution 2 1.000e+000 1.000e+000 1.000e+000 Phase mole transfers: Minimum Maximum - Dolomite 1.118e-02 1.022e-02 1.193e-02 CaMg(CO3)2 - Calcite -2.393e-02 -2.567e-02 -2.144e-02 CaCO3 - Anhydrite 2.288e-02 2.076e-02 2.348e-02 CaSO4 - CH2O 4.138e-03 3.003e-03 5.273e-03 CH2O - Goethite 9.642e-04 6.533e-04 1.275e-03 FeOOH - Pyrite -9.648e-04 -1.274e-03 -6.553e-04 FeS2 - MgX2 -7.652e-03 -8.576e-03 -6.972e-03 MgX2 - NaX 1.530e-02 1.394e-02 1.715e-02 NaX - Halite 1.531e-02 1.429e-02 1.633e-02 NaCl - Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl + Dolomite 1.118e-002 1.022e-002 1.193e-002 CaMg(CO3)2 + Calcite -2.393e-002 -2.567e-002 -2.144e-002 CaCO3 + Anhydrite 2.288e-002 2.076e-002 2.348e-002 CaSO4 + CH2O 4.138e-003 3.003e-003 5.273e-003 CH2O + Goethite 9.642e-004 6.533e-004 1.275e-003 FeOOH + Pyrite -9.648e-004 -1.274e-003 -6.553e-004 FeS2 + MgX2 -7.652e-003 -8.576e-003 -6.972e-003 MgX2 + NaX 1.530e-002 1.394e-002 1.715e-002 NaX + Halite 1.531e-002 1.429e-002 1.633e-002 NaCl + Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl Redox mole transfers: - Fe(3) 9.642e-04 - H(0) -1.190e-09 - S(-2) -2.190e-03 + Fe(3) 9.642e-004 + H(0) -1.190e-009 + S(-2) -2.190e-003 -Sum of residuals (epsilons in documentation): 2.684e+00 -Sum of delta/uncertainty limit: 4.711e+00 -Maximum fractional error in element concentration: 5.000e-02 +Sum of residuals (epsilons in documentation): 2.684e+000 +Sum of delta/uncertainty limit: 4.711e+000 +Maximum fractional error in element concentration: 5.000e-002 Model contains minimum number of phases. =============================================================================== @@ -455,22 +455,22 @@ Model contains minimum number of phases. Solution 1: Recharge number 3 Input Delta Input+Delta - pH 7.550e+00 + 0.000e+00 = 7.550e+00 - Alkalinity 4.016e-03 + 1.061e-04 = 4.122e-03 - C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 4.300e-03 + 1.136e-04 = 4.414e-03 - Ca 1.200e-03 + 0.000e+00 = 1.200e-03 - Cl 2.000e-05 + 0.000e+00 = 2.000e-05 - Fe(2) 1.000e-06 + 0.000e+00 = 1.000e-06 - Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 - H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - K 2.000e-05 + 0.000e+00 = 2.000e-05 - Mg 1.010e-03 + 0.000e+00 = 1.010e-03 - Na 2.000e-05 + 0.000e+00 = 2.000e-05 - O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(6) 1.600e-04 + 0.000e+00 = 1.600e-04 - X 0.000e+00 + 0.000e+00 = 0.000e+00 + pH 7.550e+000 + 0.000e+000 = 7.550e+000 + Alkalinity 4.016e-003 + 1.061e-004 = 4.122e-003 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 4.300e-003 + 1.136e-004 = 4.414e-003 + Ca 1.200e-003 + 0.000e+000 = 1.200e-003 + Cl 2.000e-005 + 0.000e+000 = 2.000e-005 + Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006 + Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 + H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + K 2.000e-005 + 0.000e+000 = 2.000e-005 + Mg 1.010e-003 + 0.000e+000 = 1.010e-003 + Na 2.000e-005 + 0.000e+000 = 2.000e-005 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(6) 1.600e-004 + 0.000e+000 = 1.600e-004 + X 0.000e+000 + 0.000e+000 = 0.000e+000 13C(-4) -7 + 0 = -7 13C(4) -7 + 0 = -7 34S(-2) 9.7 + 0 = 9.7 @@ -479,22 +479,22 @@ Solution 1: Recharge number 3 Solution 2: Mysse Input Delta Input+Delta - pH 6.610e+00 + 5.872e-02 = 6.669e+00 - Alkalinity 5.258e-03 + 0.000e+00 = 5.258e-03 - C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 6.870e-03 + -2.581e-04 = 6.612e-03 - Ca 1.128e-02 + 0.000e+00 = 1.128e-02 - Cl 1.785e-02 + 0.000e+00 = 1.785e-02 - Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 - Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 - H(0) 1.190e-09 + 0.000e+00 = 1.190e-09 - K 2.540e-03 + 0.000e+00 = 2.540e-03 - Mg 4.540e-03 + 0.000e+00 = 4.540e-03 - Na 3.189e-02 + -1.256e-03 = 3.063e-02 - O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 - S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 - S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 - X 0.000e+00 + 0.000e+00 = 0.000e+00 + pH 6.610e+000 + 5.872e-002 = 6.669e+000 + Alkalinity 5.258e-003 + 0.000e+000 = 5.258e-003 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 6.870e-003 + -2.581e-004 = 6.612e-003 + Ca 1.128e-002 + 0.000e+000 = 1.128e-002 + Cl 1.785e-002 + 0.000e+000 = 1.785e-002 + Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007 + Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 + H(0) 1.190e-009 + 0.000e+000 = 1.190e-009 + K 2.540e-003 + 0.000e+000 = 2.540e-003 + Mg 4.540e-003 + 0.000e+000 = 4.540e-003 + Na 3.189e-002 + -1.256e-003 = 3.063e-002 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004 + S(6) 1.986e-002 + 9.930e-004 = 2.085e-002 + X 0.000e+000 + 0.000e+000 = 0.000e+000 13C(-4) -2.3 + 0 = -2.3 13C(4) -2.3 + 0 = -2.3 34S(-2) -22.1 + 0 = -22.1 @@ -508,29 +508,29 @@ Isotopic composition of phases: 34S Pyrite -22 + 2 = -20 Solution fractions: Minimum Maximum - Solution 1 1.000e+00 1.000e+00 1.000e+00 - Solution 2 1.000e+00 1.000e+00 1.000e+00 + Solution 1 1.000e+000 1.000e+000 1.000e+000 + Solution 2 1.000e+000 1.000e+000 1.000e+000 Phase mole transfers: Minimum Maximum - Dolomite 5.443e-03 4.995e-03 5.838e-03 CaMg(CO3)2 - Calcite -1.214e-02 -1.333e-02 -1.098e-02 CaCO3 - Anhydrite 2.252e-02 2.076e-02 2.297e-02 CaSO4 - CH2O 3.455e-03 3.003e-03 4.297e-03 CH2O - Goethite 7.821e-04 6.533e-04 1.015e-03 FeOOH - Pyrite -7.827e-04 -1.014e-03 -6.553e-04 FeS2 - Ca.75Mg.25X2 -7.652e-03 -8.576e-03 -6.972e-03 Ca.75Mg.25X2 - NaX 1.530e-02 1.394e-02 1.715e-02 NaX - Halite 1.531e-02 1.429e-02 1.633e-02 NaCl - Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl + Dolomite 5.443e-003 4.995e-003 5.838e-003 CaMg(CO3)2 + Calcite -1.214e-002 -1.333e-002 -1.098e-002 CaCO3 + Anhydrite 2.252e-002 2.076e-002 2.297e-002 CaSO4 + CH2O 3.455e-003 3.003e-003 4.297e-003 CH2O + Goethite 7.821e-004 6.533e-004 1.015e-003 FeOOH + Pyrite -7.827e-004 -1.014e-003 -6.553e-004 FeS2 + Ca.75Mg.25X2 -7.652e-003 -8.576e-003 -6.972e-003 Ca.75Mg.25X2 + NaX 1.530e-002 1.394e-002 1.715e-002 NaX + Halite 1.531e-002 1.429e-002 1.633e-002 NaCl + Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl Redox mole transfers: - Fe(3) 7.821e-04 - H(0) -1.190e-09 - S(-2) -1.825e-03 + Fe(3) 7.821e-004 + H(0) -1.190e-009 + S(-2) -1.825e-003 -Sum of residuals (epsilons in documentation): 4.207e+00 -Sum of delta/uncertainty limit: 8.243e+00 -Maximum fractional error in element concentration: 5.000e-02 +Sum of residuals (epsilons in documentation): 4.207e+000 +Sum of delta/uncertainty limit: 8.243e+000 +Maximum fractional error in element concentration: 5.000e-002 Model contains minimum number of phases. =============================================================================== diff --git a/ex19 b/ex19 new file mode 100644 index 00000000..4097640f --- /dev/null +++ b/ex19 @@ -0,0 +1,51 @@ +TITLE Example 19.--Linear, Freundlich and Langmuir isotherms for + Cd sorption on loamy sand. Calculates Example 7.1 + from Appelo and Postma, 2005. Data from Christensen, 1984. +SURFACE_MASTER_SPECIES + Linear Linear + Freundlich Freundlich + Langmuir Langmuir +SURFACE_SPECIES + Linear = Linear + Linear + Cd+2 = LinearCd+2 + -log_k -100.7 # log10(0.2) - 100 + -mole_balance LinearCdCl2 + Freundlich = Freundlich + Freundlich + 0.722 Cd+2 = FreundlichCd+2 + -log_k -102.61 # log10(0.421) + (0.722 - 1) * log10(112.4e6) - 100 + -no_check + -mole_balance FreundlichCdCl2 + Langmuir = Langmuir + Langmuir + Cd+2 = LangmuirCd+2 + -log_k 6.56 # log10(112.4 / 30.9e-6) + -mole_balance LangmuirCdCl2 +SURFACE 1 + Linear 1e100 1 1 + Freundlich 1e100 1 1 + Langmuir 8.45e-8 1 1 # 9.5 / 112.4e6 + -no_edl +SOLUTION 1 + pH 6 + Ca 1 + Cl 2 +REACTION 1 + CdCl2 1 + 0.7e-6 in 20 +USER_GRAPH Example 19 + -headings Linear Freundlich Langmuir + -chart_title "Sorption Isotherms" + -axis_titles "DISSOLVED Cd, IN MICROGRAMS PER KILOGRAM WATER" \ + "SORBED Cd, IN MICROGRAMS PER GRAM SOIL" + -plot_csv_file ex19_meas.txt + -axis_scale x_axis 0 40 + -axis_scale y_axis 0 6 + -initial_solutions true + -start +10 x = act("Cd+2") * 112.4e6 +20 PLOT_XY x, mol("LinearCd+2")*112e6, color = Green, symbol = None, line_width = 2 +30 PLOT_XY x, mol("FreundlichCd+2")*112e6, color = Blue, symbol = None, line_width = 2 +40 PLOT_XY x, mol("LangmuirCd+2")*112e6, color = Orange, symbol = None, line_width = 2 + -end +PRINT + -reset false +END \ No newline at end of file diff --git a/ex19.out b/ex19.out new file mode 100644 index 00000000..e82f5f6b --- /dev/null +++ b/ex19.out @@ -0,0 +1,70 @@ + Input file: ../examples/ex19 + Output file: ex19.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 19.--Linear, Freundlich and Langmuir isotherms for + Cd sorption on loamy sand. Calculates Example 7.1 + from Appelo and Postma, 2005. Data from Christensen, 1984. + SURFACE_MASTER_SPECIES + Linear Linear + Freundlich Freundlich + Langmuir Langmuir + SURFACE_SPECIES + Linear = Linear + Linear + Cd+2 = LinearCd+2 + log_k -100.7 # log10(0.2) - 100 + mole_balance LinearCdCl2 + Freundlich = Freundlich + Freundlich + 0.722 Cd+2 = FreundlichCd+2 + log_k -102.61 # log10(0.421) + (0.722 - 1) * log10(112.4e6) - 100 + no_check + mole_balance FreundlichCdCl2 + Langmuir = Langmuir + Langmuir + Cd+2 = LangmuirCd+2 + log_k 6.56 # log10(112.4 / 30.9e-6) + mole_balance LangmuirCdCl2 + SURFACE 1 + Linear 1e100 1 1 + Freundlich 1e100 1 1 + Langmuir 8.45e-8 1 1 # 9.5 / 112.4e6 + no_edl + SOLUTION 1 + pH 6 + Ca 1 + Cl 2 + REACTION 1 + CdCl2 1 + 0.7e-6 in 20 + USER_GRAPH Example 19 + -headings Linear Freundlich Langmuir + -chart_title "Sorption Isotherms" + -axis_titles "DISSOLVED Cd, IN MICROGRAMS PER KILOGRAM WATER" "SORBED Cd, IN MICROGRAMS PER GRAM SOIL" + -plot_csv_file ex19_meas.txt + -axis_scale x_axis 0 40 + -axis_scale y_axis 0 6 + -initial_solutions true + -start + 10 x = act("Cd+2") * 112.4e6 + 20 PLOT_XY x, mol("LinearCd+2")*112e6, color = Green, symbol = None, line_width = 2 + 30 PLOT_XY x, mol("FreundlichCd+2")*112e6, color = Blue, symbol = None, line_width = 2 + 40 PLOT_XY x, mol("LangmuirCd+2")*112e6, color = Orange, symbol = None, line_width = 2 + -end + PRINT + reset false diff --git a/ex19_meas.txt b/ex19_meas.txt new file mode 100644 index 00000000..b391aedc --- /dev/null +++ b/ex19_meas.txt @@ -0,0 +1,17 @@ +c/(ug/L) Measured +3.1 0.86 +6.1 1.12 +5.9 1.71 +7.1 1.68 +8.1 2.03 +9.9 2.46 +12.3 2.85 +13 3.36 +13.6 3.22 +16 3.25 +19.1 3.56 +24.1 3.76 +25.8 4.17 +27.6 4.58 +33.2 4.82 +36.4 5.19 diff --git a/ex19b b/ex19b index 4ba1b87d..3aceaaa7 100644 --- a/ex19b +++ b/ex19b @@ -1,154 +1,155 @@ -DATABASE C:\Programs\phreeqc-trunk\database\llnl.dat -# Cd sorption on X, Hfo and OC in Christensen -# -PRINT - -reset false - -user_print true -SURFACE_MASTER_SPECIES -# Monodentate 60% - H_a H_aH; H_b H_bH; H_c H_cH; H_d H_dH - H_e H_eH; H_f H_fH; H_g H_gH; H_h H_hH -# Bidentate 40% - H_ab H_abH2; H_ad H_adH2; H_af H_afH2; H_ah H_ahH2 - H_bc H_bcH2; H_be H_beH2; H_bg H_bgH2; H_cd H_cdH2 - H_cf H_cfH2; H_ch H_chH2; H_de H_deH2; H_dg H_dgH2 -SURFACE_SPECIES - H_aH = H_aH; log_k 0; H_bH = H_bH; log_k 0; H_cH = H_cH; log_k 0; H_dH = H_dH; log_k 0; - H_eH = H_eH; log_k 0; H_fH = H_fH; log_k 0; H_gH = H_gH; log_k 0; H_hH = H_hH; log_k 0; - - H_abH2 = H_abH2; log_k 0; H_adH2 = H_adH2; log_k 0; H_afH2 = H_afH2; log_k 0; - H_ahH2 = H_ahH2; log_k 0; H_bcH2 = H_bcH2; log_k 0; H_beH2 = H_beH2; log_k 0; - H_bgH2 = H_bgH2; log_k 0; H_cdH2 = H_cdH2; log_k 0; H_cfH2 = H_cfH2; log_k 0; - H_chH2 = H_chH2; log_k 0; H_deH2 = H_deH2; log_k 0; H_dgH2 = H_dgH2; log_k 0; -# Protons - H_aH = H_a- + H+; log_k -1.59 - H_bH = H_b- + H+; log_k -2.70 - H_cH = H_c- + H+; log_k -3.82 - H_dH = H_d- + H+; log_k -4.93 - - H_eH = H_e- + H+; log_k -6.88 - H_fH = H_f- + H+; log_k -8.72 - H_gH = H_g- + H+; log_k -10.56 - H_hH = H_h- + H+; log_k -12.40 - - H_abH2 = H_abH- + H+; log_k -1.59; H_abH- = H_ab-2 + H+; log_k -2.70 - H_adH2 = H_adH- + H+; log_k -1.59; H_adH- = H_ad-2 + H+; log_k -4.93 - H_afH2 = H_afH- + H+; log_k -1.59; H_afH- = H_af-2 + H+; log_k -8.72 - H_ahH2 = H_ahH- + H+; log_k -1.59; H_ahH- = H_ah-2 + H+; log_k -12.40 - H_bcH2 = H_bcH- + H+; log_k -2.70; H_bcH- = H_bc-2 + H+; log_k -3.82 - H_beH2 = H_beH- + H+; log_k -2.70; H_beH- = H_be-2 + H+; log_k -6.88 - H_bgH2 = H_bgH- + H+; log_k -2.70; H_bgH- = H_bg-2 + H+; log_k -10.56 - H_cdH2 = H_cdH- + H+; log_k -3.82; H_cdH- = H_cd-2 + H+; log_k -4.93 - H_cfH2 = H_cfH- + H+; log_k -3.82; H_cfH- = H_cf-2 + H+; log_k -8.72 - H_chH2 = H_chH- + H+; log_k -3.82; H_chH- = H_ch-2 + H+; log_k -12.40 - H_deH2 = H_deH- + H+; log_k -4.93; H_deH- = H_de-2 + H+; log_k -6.88 - H_dgH2 = H_dgH- + H+; log_k -4.93; H_dgH- = H_dg-2 + H+; log_k -10.56 -# Calcium - H_aH + Ca+2 = H_aCa+ + H+; log_k -3.20 - H_bH + Ca+2 = H_bCa+ + H+; log_k -3.20 - H_cH + Ca+2 = H_cCa+ + H+; log_k -3.20 - H_dH + Ca+2 = H_dCa+ + H+; log_k -3.20 - - H_eH + Ca+2 = H_eCa+ + H+; log_k -6.99 - H_fH + Ca+2 = H_fCa+ + H+; log_k -6.99 - H_gH + Ca+2 = H_gCa+ + H+; log_k -6.99 - H_hH + Ca+2 = H_hCa+ + H+; log_k -6.99 - - H_abH2 + Ca+2 = H_abCa + 2H+; log_k -6.40 - H_adH2 + Ca+2 = H_adCa + 2H+; log_k -6.40 - H_afH2 + Ca+2 = H_afCa + 2H+; log_k -7.45 - H_ahH2 + Ca+2 = H_ahCa + 2H+; log_k -10.2 - H_bcH2 + Ca+2 = H_bcCa + 2H+; log_k -6.40 - H_beH2 + Ca+2 = H_beCa + 2H+; log_k -10.2 - H_bgH2 + Ca+2 = H_bgCa + 2H+; log_k -10.2 - H_cdH2 + Ca+2 = H_cdCa + 2H+; log_k -6.40 - H_cfH2 + Ca+2 = H_cfCa + 2H+; log_k -10.2 - H_chH2 + Ca+2 = H_chCa + 2H+; log_k -10.2 - H_deH2 + Ca+2 = H_deCa + 2H+; log_k -10.2 - H_dgH2 + Ca+2 = H_dgCa + 2H+; log_k -10.2 -# Cadmium - H_aH + Cd+2 = H_aCd+ + H+; log_k -1.52 - H_bH + Cd+2 = H_bCd+ + H+; log_k -1.52 - H_cH + Cd+2 = H_cCd+ + H+; log_k -1.52 - H_dH + Cd+2 = H_dCd+ + H+; log_k -1.52 - - H_eH + Cd+2 = H_eCd+ + H+; log_k -5.57 - H_fH + Cd+2 = H_fCd+ + H+; log_k -5.57 - H_gH + Cd+2 = H_gCd+ + H+; log_k -5.57 - H_hH + Cd+2 = H_hCd+ + H+; log_k -5.57 - - H_abH2 + Cd+2 = H_abCd + 2H+; log_k -3.04 - H_adH2 + Cd+2 = H_adCd + 2H+; log_k -3.04 - H_afH2 + Cd+2 = H_afCd + 2H+; log_k -7.09 - H_ahH2 + Cd+2 = H_ahCd + 2H+; log_k -7.09 - H_bcH2 + Cd+2 = H_bcCd + 2H+; log_k -3.04 - H_beH2 + Cd+2 = H_beCd + 2H+; log_k -7.09 - H_bgH2 + Cd+2 = H_bgCd + 2H+; log_k -7.09 - H_cdH2 + Cd+2 = H_cdCd + 2H+; log_k -3.04 - H_cfH2 + Cd+2 = H_cfCd + 2H+; log_k -7.09 - H_chH2 + Cd+2 = H_chCd + 2H+; log_k -7.09 - H_deH2 + Cd+2 = H_deCd + 2H+; log_k -7.09 - H_dgH2 + Cd+2 = H_dgCd + 2H+; log_k -7.09 - -END -SURFACE 1 -# 1 g soil = 0.7% Organic Matter = 0.35% Organic Carbon. -# For Psi vs I (= ionic strength) dependence, adapt specific surface SS in PHRC: -# SS = 159300 - 220800/(I)^0.09 + 91260/(I)^0.18 -# Example: SS = 34170 m2/g for I = 0.01 mol/l -# -# 1 mg HA - H_a 7.10e-07 46.5e3 1.00E-03 - H_b 7.10e-7; H_c 7.10e-7; H_d 7.10e-7 - - H_e 3.55e-7; H_f 3.55e-7; H_g 3.55e-7; H_h 3.55e-7 - - H_ab 1.18e-07; H_ad 1.18e-07; H_af 1.18e-07; H_ah 1.18e-07 - H_bc 1.18e-07; H_be 1.18e-07; H_bg 1.18e-07; H_cd 1.18e-07 - H_cf 1.18e-07; H_ch 1.18e-07; H_de 1.18e-07; H_dg 1.18e-07 - -donnan - Hfo_w 1e-6 600 4.45e-3 - Hfo_s 0.025e-6 - -equilibrate 1 -EXCHANGE 1 - X 55.7e-6 - -equilibrate 1 -SOLUTION 1 - pH 6.0 - Ca 1 - Cl 2 - Cd 1e-6 -REACTION 1 - CdCl2 1 - 2e-6 in 20 -USER_GRAPH - -headings Cd_HumicAcids CdX2 Cd_Hfo - -chart_title "Example 19, Deterministic model" - -axis_titles "Solute Cd / (ug/kgw)" "Sorbed Cd / (ug/g soil)" - -plot_csv_file ex19_meas.txt - -axis_scale x_axis 0 40 - -axis_scale y_axis 0 6 - -initial_solutions true - -start - 10 H_Cd = mol("H_aCd+") + mol("H_bCd+") + mol("H_cCd+") + mol("H_dCd+") - 20 H_Cd = H_Cd + mol("H_eCd+") + mol("H_fCd+") + mol("H_gCd+") + mol("H_hCd+") - 30 H_Cd = H_Cd + mol("H_abCd") + mol("H_adCd") + mol("H_afCd") + mol("H_ahCd") - 40 H_Cd = H_Cd + mol("H_bcCd") + mol("H_beCd") + mol("H_bgCd") + mol("H_cdCd") - 50 H_Cd = H_Cd + mol("H_cfCd") + mol("H_chCd") + mol("H_deCd") + mol("H_dgCd") - 60 print " ug Cd/L =", tot("Cd")*112.4e6, " ug Cd/g = ", H_Cd*112.4e6*0.05 \ - ," Kd (L/kg) = ", H_Cd * 1e3 / tot("Cd") / 20, " ug Cd/g in DL =", edl("Cd")*112.4e6*0.05 - 70 print "Excess meq Ca in DL =", edl("Ca")*2 - edl("water")*tot("Ca")*2 - 80 print "Excess meq Cl in DL =", edl("Cl") - edl("water")*tot("Cl") - 90 print "Surface charge =", edl("Charge") - 100 H_Ca = mol("H_aCa+") + mol("H_bCa+") + mol("H_cCa+") + mol("H_dCa+") - 120 H_Ca = H_Ca + mol("H_eCa+") + mol("H_fCa+") + mol("H_gCa+") + mol("H_hCa+") - 130 H_Ca = H_Ca + mol("H_abCa") + mol("H_adCa") + mol("H_afCa") + mol("H_ahCa") - 140 H_Ca = H_Ca + mol("H_bcCa") + mol("H_beCa") + mol("H_bgCa") + mol("H_cdCa") - 150 H_Ca = H_Ca + mol("H_cfCa") + mol("H_chCa") + mol("H_deCa") + mol("H_dgCa") - 160 print H_Ca*0.05 - 180 x = TOT("Cd") * 112.4e6 - 190 PLOT_XY x, H_Cd * 112.4e6, color = Red, line_width = 2, symbol = None - 200 PLOT_XY x, mol("CdX2") * 112.4e6, color = Brown, line_width = 2, symbol = None - 210 PLOT_XY x, (mol("Hfo_wOCd+") + mol("Hfo_sOCd+")) * 112.4e6, color = Black, line_width = 2, symbol = None - -end -END +# Cd sorption on X, Hfo and OC in loamy soil +# +PRINT + -reset false + -user_print true +SURFACE_MASTER_SPECIES +# Monodentate 60% + H_a H_aH; H_b H_bH; H_c H_cH; H_d H_dH + H_e H_eH; H_f H_fH; H_g H_gH; H_h H_hH +# Bidentate 40% + H_ab H_abH2; H_ad H_adH2; H_af H_afH2; H_ah H_ahH2 + H_bc H_bcH2; H_be H_beH2; H_bg H_bgH2; H_cd H_cdH2 + H_cf H_cfH2; H_ch H_chH2; H_de H_deH2; H_dg H_dgH2 +SURFACE_SPECIES + H_aH = H_aH; log_k 0; H_bH = H_bH; log_k 0; H_cH = H_cH; log_k 0; H_dH = H_dH; log_k 0; + H_eH = H_eH; log_k 0; H_fH = H_fH; log_k 0; H_gH = H_gH; log_k 0; H_hH = H_hH; log_k 0; + + H_abH2 = H_abH2; log_k 0; H_adH2 = H_adH2; log_k 0; H_afH2 = H_afH2; log_k 0; + H_ahH2 = H_ahH2; log_k 0; H_bcH2 = H_bcH2; log_k 0; H_beH2 = H_beH2; log_k 0; + H_bgH2 = H_bgH2; log_k 0; H_cdH2 = H_cdH2; log_k 0; H_cfH2 = H_cfH2; log_k 0; + H_chH2 = H_chH2; log_k 0; H_deH2 = H_deH2; log_k 0; H_dgH2 = H_dgH2; log_k 0; +# Protons + H_aH = H_a- + H+; log_k -1.59 + H_bH = H_b- + H+; log_k -2.70 + H_cH = H_c- + H+; log_k -3.82 + H_dH = H_d- + H+; log_k -4.93 + + H_eH = H_e- + H+; log_k -6.88 + H_fH = H_f- + H+; log_k -8.72 + H_gH = H_g- + H+; log_k -10.56 + H_hH = H_h- + H+; log_k -12.40 + + H_abH2 = H_abH- + H+; log_k -1.59; H_abH- = H_ab-2 + H+; log_k -2.70 + H_adH2 = H_adH- + H+; log_k -1.59; H_adH- = H_ad-2 + H+; log_k -4.93 + H_afH2 = H_afH- + H+; log_k -1.59; H_afH- = H_af-2 + H+; log_k -8.72 + H_ahH2 = H_ahH- + H+; log_k -1.59; H_ahH- = H_ah-2 + H+; log_k -12.40 + H_bcH2 = H_bcH- + H+; log_k -2.70; H_bcH- = H_bc-2 + H+; log_k -3.82 + H_beH2 = H_beH- + H+; log_k -2.70; H_beH- = H_be-2 + H+; log_k -6.88 + H_bgH2 = H_bgH- + H+; log_k -2.70; H_bgH- = H_bg-2 + H+; log_k -10.56 + H_cdH2 = H_cdH- + H+; log_k -3.82; H_cdH- = H_cd-2 + H+; log_k -4.93 + H_cfH2 = H_cfH- + H+; log_k -3.82; H_cfH- = H_cf-2 + H+; log_k -8.72 + H_chH2 = H_chH- + H+; log_k -3.82; H_chH- = H_ch-2 + H+; log_k -12.40 + H_deH2 = H_deH- + H+; log_k -4.93; H_deH- = H_de-2 + H+; log_k -6.88 + H_dgH2 = H_dgH- + H+; log_k -4.93; H_dgH- = H_dg-2 + H+; log_k -10.56 +# Calcium + H_aH + Ca+2 = H_aCa+ + H+; log_k -3.20 + H_bH + Ca+2 = H_bCa+ + H+; log_k -3.20 + H_cH + Ca+2 = H_cCa+ + H+; log_k -3.20 + H_dH + Ca+2 = H_dCa+ + H+; log_k -3.20 + + H_eH + Ca+2 = H_eCa+ + H+; log_k -6.99 + H_fH + Ca+2 = H_fCa+ + H+; log_k -6.99 + H_gH + Ca+2 = H_gCa+ + H+; log_k -6.99 + H_hH + Ca+2 = H_hCa+ + H+; log_k -6.99 + + H_abH2 + Ca+2 = H_abCa + 2H+; log_k -6.40 + H_adH2 + Ca+2 = H_adCa + 2H+; log_k -6.40 + H_afH2 + Ca+2 = H_afCa + 2H+; log_k -7.45 + H_ahH2 + Ca+2 = H_ahCa + 2H+; log_k -10.2 + H_bcH2 + Ca+2 = H_bcCa + 2H+; log_k -6.40 + H_beH2 + Ca+2 = H_beCa + 2H+; log_k -10.2 + H_bgH2 + Ca+2 = H_bgCa + 2H+; log_k -10.2 + H_cdH2 + Ca+2 = H_cdCa + 2H+; log_k -6.40 + H_cfH2 + Ca+2 = H_cfCa + 2H+; log_k -10.2 + H_chH2 + Ca+2 = H_chCa + 2H+; log_k -10.2 + H_deH2 + Ca+2 = H_deCa + 2H+; log_k -10.2 + H_dgH2 + Ca+2 = H_dgCa + 2H+; log_k -10.2 +# Cadmium + H_aH + Cd+2 = H_aCd+ + H+; log_k -1.52 + H_bH + Cd+2 = H_bCd+ + H+; log_k -1.52 + H_cH + Cd+2 = H_cCd+ + H+; log_k -1.52 + H_dH + Cd+2 = H_dCd+ + H+; log_k -1.52 + + H_eH + Cd+2 = H_eCd+ + H+; log_k -5.57 + H_fH + Cd+2 = H_fCd+ + H+; log_k -5.57 + H_gH + Cd+2 = H_gCd+ + H+; log_k -5.57 + H_hH + Cd+2 = H_hCd+ + H+; log_k -5.57 + + H_abH2 + Cd+2 = H_abCd + 2H+; log_k -3.04 + H_adH2 + Cd+2 = H_adCd + 2H+; log_k -3.04 + H_afH2 + Cd+2 = H_afCd + 2H+; log_k -7.09 + H_ahH2 + Cd+2 = H_ahCd + 2H+; log_k -7.09 + H_bcH2 + Cd+2 = H_bcCd + 2H+; log_k -3.04 + H_beH2 + Cd+2 = H_beCd + 2H+; log_k -7.09 + H_bgH2 + Cd+2 = H_bgCd + 2H+; log_k -7.09 + H_cdH2 + Cd+2 = H_cdCd + 2H+; log_k -3.04 + H_cfH2 + Cd+2 = H_cfCd + 2H+; log_k -7.09 + H_chH2 + Cd+2 = H_chCd + 2H+; log_k -7.09 + H_deH2 + Cd+2 = H_deCd + 2H+; log_k -7.09 + H_dgH2 + Cd+2 = H_dgCd + 2H+; log_k -7.09 + +END +SURFACE 1 +# 1 g soil = 0.7% Organic Matter ~ 3.5 mg Organic Carbon. +# 7.1 meq charge per g OC +# For Psi vs I (= ionic strength) dependence, adapt specific surface area in PHRC: +# SS = 159300 - 220800/(I)^0.09 + 91260/(I)^0.18 +# Example: SS = 46514 m2/g for I = 0.003 mol/l +# +# 3.5 mg OC, 0.025 meq total charge, distributed over the sites: +# charge on 4 nHA sites: -2.84 / 4 * 3.5e-3 / 1e3 (eq) + H_a 2.48e-06 46.5e3 3.50E-03 + H_b 2.48e-06; H_c 2.48e-06; H_d 2.48e-06 +# charge on 4 nHB sites: 0.5 * charge on nHA sites + H_e 1.24e-06; H_f 1.24e-06; H_g 1.24e-06; H_h 1.24e-06 +# charge on 12 diprotic sites: -2.84 / 12 * 3.5e-3 / 1e3 + H_ab 8.28e-07; H_ad 8.28e-07; H_af 8.28e-07; H_ah 8.28e-07 + H_bc 8.28e-07; H_be 8.28e-07; H_bg 8.28e-07; H_cd 8.28e-07 + H_cf 8.28e-07; H_ch 8.28e-07; H_de 8.28e-07; H_dg 8.28e-07 + -donnan +# 1 g soil = 2.79 mg Fe = 0.05 mmol Fe = 4.45 mg FeOOH +# 10% has ferrihydrite reactivity + Hfo_w 1e-6 600 4.45e-4 + Hfo_s 0.025e-6 + -equilibrate 1 +EXCHANGE 1 + X 55.7e-6 + -equilibrate 1 +SOLUTION 1 + pH 6.0 + Ca 1 + Cl 2 + Cd 1e-6 +REACTION 1 + CdCl2 1 + 2e-6 in 20 +USER_GRAPH Example 19 + -headings Cd_HumicAcids CdX2 Cd_Hfo TOTAL + -chart_title "Deterministic Sorption Model" + -axis_titles "DISSOLVED Cd, IN MICROGRAMS PER KILOGRAM WATER" \ + "SORBED Cd, IN MICROGRAMS PER GRAM SOIL" + -plot_csv_file ex19_meas.txt + -axis_scale x_axis 0 40 + -axis_scale y_axis 0 6 + -initial_solutions true + -start +10 H_Cd = SURF("Cd", "H") + EDL("Cd", "H") +20 print CHR$(10) + " ug Cd/L =", tot("Cd") * 112.4e6, " ug Cd/g = ", H_Cd * 112.4e6 \ + ," Kd (L/kg) = ", H_Cd*1e3/tot("Cd"), " ug Cd/g in DL =", EDL("Cd", "H") * 112.4e6 +30 print "Excess meq Ca in DL =", EDL("Ca", "H")*2 - EDL("water", "H") * tot("Ca")*2 +40 print "Excess meq Cl in DL =", EDL("Cl", "H") - EDL("water", "H") * tot("Cl") +50 print "Surface charge =", EDL("Charge", "H") +55 af_OM = 1 / 9 +60 H_Ca = (SURF("Ca", "H") + EDL("Ca", "H")) * af_OM +70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.' +80 x = TOT("Cd") * 112.4e6 +90 H_Cd = H_Cd * 112.4e6 * af_OM +100 CdX2 = mol("CdX2") * 112.4e6 * 0.96 +110 Hfo_Cd = (mol("Hfo_wOCd+") + mol("Hfo_sOCd+")) * 112.4e6 +120 PLOT_XY x, H_Cd, color = Green, line_width = 2, symbol = None +130 PLOT_XY x, CdX2, color = Brown, line_width = 2, symbol = None +140 PLOT_XY x, Hfo_Cd, color = Black, line_width = 2, symbol = None +150 PLOT_XY x, H_Cd + CdX2 + Hfo_Cd, color = Red, line_width = 2, symbol = None + -end +END \ No newline at end of file diff --git a/ex19b.out b/ex19b.out new file mode 100644 index 00000000..73834bda --- /dev/null +++ b/ex19b.out @@ -0,0 +1,167 @@ + Input file: ../examples/ex19b + Output file: ex19b.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + PRINT + reset false + + ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0 +Excess meq Ca in DL = 0 +Excess meq Cl in DL = 0 +Surface charge = 0 +Total Ca in/on organic matter = 0 CEC on OM = WARNING: Zero divide in BASIC line + 70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'. +Value set to zero. + 0 %. + + ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0 +Excess meq Ca in DL = 0 +Excess meq Cl in DL = 0 +Surface charge = 0 +Total Ca in/on organic matter = 0 CEC on OM = 0 %. + + ug Cd/L = 1.1240e-001 ug Cd/g = 2.0656e-001 Kd (L/kg) = 1.8377e+003 ug Cd/g in DL = 8.5965e-004 +Excess meq Ca in DL = 1.3252e-005 +Excess meq Cl in DL = -1.8096e-006 +Surface charge = -1.5066e-005 +Total Ca in/on organic matter = 1.2742e-006 CEC on OM = WARNING: Zero divide in BASIC line + 70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'. +Value set to zero. + 0 %. + + ug Cd/L = 4.1729e+000 ug Cd/g = 7.2862e+000 Kd (L/kg) = 1.7461e+003 ug Cd/g in DL = 3.1881e-002 +Excess meq Ca in DL = 1.3235e-005 +Excess meq Cl in DL = -1.8090e-006 +Surface charge = -1.5049e-005 +Total Ca in/on organic matter = 1.2674e-006 CEC on OM = 4.5508e+000 %. + + ug Cd/L = 8.4940e+000 ug Cd/g = 1.4099e+001 Kd (L/kg) = 1.6599e+003 ug Cd/g in DL = 6.4826e-002 +Excess meq Ca in DL = 1.3218e-005 +Excess meq Cl in DL = -1.8084e-006 +Surface charge = -1.5031e-005 +Total Ca in/on organic matter = 1.2609e-006 CEC on OM = 4.5275e+000 %. + + ug Cd/L = 1.3075e+001 ug Cd/g = 2.0645e+001 Kd (L/kg) = 1.5790e+003 ug Cd/g in DL = 9.9680e-002 +Excess meq Ca in DL = 1.3201e-005 +Excess meq Cl in DL = -1.8077e-006 +Surface charge = -1.5014e-005 +Total Ca in/on organic matter = 1.2547e-006 CEC on OM = 4.5052e+000 %. + + ug Cd/L = 1.7912e+001 ug Cd/g = 2.6929e+001 Kd (L/kg) = 1.5034e+003 ug Cd/g in DL = 1.3641e-001 +Excess meq Ca in DL = 1.3183e-005 +Excess meq Cl in DL = -1.8071e-006 +Surface charge = -1.4996e-005 +Total Ca in/on organic matter = 1.2487e-006 CEC on OM = 4.4838e+000 %. + + ug Cd/L = 2.3001e+001 ug Cd/g = 3.2956e+001 Kd (L/kg) = 1.4328e+003 ug Cd/g in DL = 1.7497e-001 +Excess meq Ca in DL = 1.3165e-005 +Excess meq Cl in DL = -1.8064e-006 +Surface charge = -1.4978e-005 +Total Ca in/on organic matter = 1.2430e-006 CEC on OM = 4.4634e+000 %. + + ug Cd/L = 2.8332e+001 ug Cd/g = 3.8733e+001 Kd (L/kg) = 1.3671e+003 ug Cd/g in DL = 2.1528e-001 +Excess meq Ca in DL = 1.3147e-005 +Excess meq Cl in DL = -1.8057e-006 +Surface charge = -1.4959e-005 +Total Ca in/on organic matter = 1.2376e-006 CEC on OM = 4.4438e+000 %. + + ug Cd/L = 3.3897e+001 ug Cd/g = 4.4272e+001 Kd (L/kg) = 1.3061e+003 ug Cd/g in DL = 2.5728e-001 +Excess meq Ca in DL = 1.3129e-005 +Excess meq Cl in DL = -1.8051e-006 +Surface charge = -1.4941e-005 +Total Ca in/on organic matter = 1.2324e-006 CEC on OM = 4.4251e+000 %. + + ug Cd/L = 3.9685e+001 ug Cd/g = 4.9582e+001 Kd (L/kg) = 1.2494e+003 ug Cd/g in DL = 3.0087e-001 +Excess meq Ca in DL = 1.3110e-005 +Excess meq Cl in DL = -1.8044e-006 +Surface charge = -1.4923e-005 +Total Ca in/on organic matter = 1.2274e-006 CEC on OM = 4.4072e+000 %. + + ug Cd/L = 4.5685e+001 ug Cd/g = 5.4675e+001 Kd (L/kg) = 1.1968e+003 ug Cd/g in DL = 3.4597e-001 +Excess meq Ca in DL = 1.3092e-005 +Excess meq Cl in DL = -1.8037e-006 +Surface charge = -1.4904e-005 +Total Ca in/on organic matter = 1.2226e-006 CEC on OM = 4.3901e+000 %. + + ug Cd/L = 5.1885e+001 ug Cd/g = 5.9563e+001 Kd (L/kg) = 1.1480e+003 ug Cd/g in DL = 3.9247e-001 +Excess meq Ca in DL = 1.3073e-005 +Excess meq Cl in DL = -1.8030e-006 +Surface charge = -1.4886e-005 +Total Ca in/on organic matter = 1.2181e-006 CEC on OM = 4.3737e+000 %. + + ug Cd/L = 5.8272e+001 ug Cd/g = 6.4259e+001 Kd (L/kg) = 1.1027e+003 ug Cd/g in DL = 4.4029e-001 +Excess meq Ca in DL = 1.3055e-005 +Excess meq Cl in DL = -1.8023e-006 +Surface charge = -1.4867e-005 +Total Ca in/on organic matter = 1.2137e-006 CEC on OM = 4.3580e+000 %. + + ug Cd/L = 6.4836e+001 ug Cd/g = 6.8775e+001 Kd (L/kg) = 1.0608e+003 ug Cd/g in DL = 4.8933e-001 +Excess meq Ca in DL = 1.3036e-005 +Excess meq Cl in DL = -1.8016e-006 +Surface charge = -1.4849e-005 +Total Ca in/on organic matter = 1.2095e-006 CEC on OM = 4.3429e+000 %. + + ug Cd/L = 7.1564e+001 ug Cd/g = 7.3122e+001 Kd (L/kg) = 1.0218e+003 ug Cd/g in DL = 5.3950e-001 +Excess meq Ca in DL = 1.3018e-005 +Excess meq Cl in DL = -1.8009e-006 +Surface charge = -1.4830e-005 +Total Ca in/on organic matter = 1.2055e-006 CEC on OM = 4.3284e+000 %. + + ug Cd/L = 7.8445e+001 ug Cd/g = 7.7312e+001 Kd (L/kg) = 9.8555e+002 ug Cd/g in DL = 5.9071e-001 +Excess meq Ca in DL = 1.3000e-005 +Excess meq Cl in DL = -1.8003e-006 +Surface charge = -1.4812e-005 +Total Ca in/on organic matter = 1.2016e-006 CEC on OM = 4.3145e+000 %. + + ug Cd/L = 8.5470e+001 ug Cd/g = 8.1355e+001 Kd (L/kg) = 9.5185e+002 ug Cd/g in DL = 6.4289e-001 +Excess meq Ca in DL = 1.2981e-005 +Excess meq Cl in DL = -1.7996e-006 +Surface charge = -1.4794e-005 +Total Ca in/on organic matter = 1.1979e-006 CEC on OM = 4.3011e+000 %. + + ug Cd/L = 9.2628e+001 ug Cd/g = 8.5262e+001 Kd (L/kg) = 9.2047e+002 ug Cd/g in DL = 6.9595e-001 +Excess meq Ca in DL = 1.2963e-005 +Excess meq Cl in DL = -1.7989e-006 +Surface charge = -1.4776e-005 +Total Ca in/on organic matter = 1.1943e-006 CEC on OM = 4.2882e+000 %. + + ug Cd/L = 9.9910e+001 ug Cd/g = 8.9041e+001 Kd (L/kg) = 8.9121e+002 ug Cd/g in DL = 7.4983e-001 +Excess meq Ca in DL = 1.2945e-005 +Excess meq Cl in DL = -1.7982e-006 +Surface charge = -1.4758e-005 +Total Ca in/on organic matter = 1.1908e-006 CEC on OM = 4.2758e+000 %. + + ug Cd/L = 1.0731e+002 ug Cd/g = 9.2702e+001 Kd (L/kg) = 8.6389e+002 ug Cd/g in DL = 8.0447e-001 +Excess meq Ca in DL = 1.2927e-005 +Excess meq Cl in DL = -1.7975e-006 +Surface charge = -1.4740e-005 +Total Ca in/on organic matter = 1.1875e-006 CEC on OM = 4.2637e+000 %. + + ug Cd/L = 1.1481e+002 ug Cd/g = 9.6253e+001 Kd (L/kg) = 8.3833e+002 ug Cd/g in DL = 8.5979e-001 +Excess meq Ca in DL = 1.2909e-005 +Excess meq Cl in DL = -1.7969e-006 +Surface charge = -1.4722e-005 +Total Ca in/on organic matter = 1.1842e-006 CEC on OM = 4.2521e+000 %. + + ug Cd/L = 1.2242e+002 ug Cd/g = 9.9700e+001 Kd (L/kg) = 8.1440e+002 ug Cd/g in DL = 9.1576e-001 +Excess meq Ca in DL = 1.2892e-005 +Excess meq Cl in DL = -1.7962e-006 +Surface charge = -1.4704e-005 +Total Ca in/on organic matter = 1.1811e-006 CEC on OM = 4.2408e+000 %. diff --git a/ex2 b/ex2 index 2162a92c..9c8e7585 100644 --- a/ex2 +++ b/ex2 @@ -10,6 +10,17 @@ REACTION_TEMPERATURE 1 25.0 75.0 in 51 steps SELECTED_OUTPUT -file ex2.sel - -temperature + -temperature -si anhydrite gypsum +USER_GRAPH 1 Example 2 + -headings Temperature Gypsum Anhydrite + -chart_title "Gypsum-Anhydrite Stability" + -axis_scale x_axis 25 75 5 0 + -axis_scale y_axis auto 0.05 0.1 + -axis_titles "TEMPERATURE, IN DEGREES CELSIUS" "SATURATION INDEX" + -initial_solutions false + -start + 10 graph_x TC + 20 graph_y SI("Gypsum") SI("Anhydrite") + -end END diff --git a/ex2.out b/ex2.out index 9fde79b9..9887c341 100644 --- a/ex2.out +++ b/ex2.out @@ -31,8 +31,19 @@ Reading input data for simulation 1. 25.0 75.0 in 51 steps SELECTED_OUTPUT file ex2.sel - temperature + temperature si anhydrite gypsum + USER_GRAPH 1 Example 2 + -headings Temperature Gypsum Anhydrite + -chart_title "Gypsum-Anhydrite Stability" + -axis_scale x_axis 25 75 5 0 + -axis_scale y_axis auto 0.05 0.1 + -axis_titles "TEMPERATURE, IN DEGREES CELSIUS" "SATURATION INDEX" + -initial_solutions false + -start + 10 graph_x TC + 20 graph_y SI("Gypsum") SI("Anhydrite") + -end END ----- TITLE @@ -60,30 +71,30 @@ Initial solution 1. Pure water Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.001e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.082e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.001e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.082e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000 - H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 -H(0) 1.416e-25 - H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 + OH- 1.002e-007 1.001e-007 -6.999 -6.999 -0.000 + H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 + H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 ------------------------------Saturation indices------------------------------- @@ -109,71 +120,71 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.22 -4.58 -4.36 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 +Anhydrite -0.22 -4.58 -4.36 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.849e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.564e-02 1.508e-02 - S 1.564e-02 1.508e-02 + Ca 1.564e-002 1.508e-002 + S 1.564e-002 1.508e-002 ----------------------------Description of solution---------------------------- pH = 7.067 Charge balance - pe = 10.686 Adjusted to redox equilibrium + pe = 10.685 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 2160 Density (g/cm3) = 0.99920 Activity of water = 1.000 - Ionic strength = 4.178e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.178e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.070728e+02 - Total O = 5.359671e+01 + Total H = 1.070728e+002 + Total O = 5.359671e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.417e-07 1.167e-07 -6.849 -6.933 -0.084 - H+ 9.957e-08 8.575e-08 -7.002 -7.067 -0.065 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.564e-02 - Ca+2 1.045e-02 5.176e-03 -1.981 -2.286 -0.305 - CaSO4 5.191e-03 5.242e-03 -2.285 -2.281 0.004 - CaOH+ 1.204e-08 1.001e-08 -7.919 -7.999 -0.080 - CaHSO4+ 3.166e-09 2.633e-09 -8.499 -8.580 -0.080 -H(0) 4.382e-39 - H2 2.191e-39 2.212e-39 -38.659 -38.655 0.004 -O(0) 1.686e-15 - O2 8.431e-16 8.512e-16 -15.074 -15.070 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -117.647 -117.731 -0.084 - H2S 0.000e+00 0.000e+00 -117.861 -117.856 0.004 - S-2 0.000e+00 0.000e+00 -123.271 -123.583 -0.312 -S(6) 1.564e-02 - SO4-2 1.045e-02 5.075e-03 -1.981 -2.295 -0.313 - CaSO4 5.191e-03 5.242e-03 -2.285 -2.281 0.004 - HSO4- 5.088e-08 4.231e-08 -7.293 -7.374 -0.080 - CaHSO4+ 3.166e-09 2.633e-09 -8.499 -8.580 -0.080 + OH- 1.417e-007 1.167e-007 -6.849 -6.933 -0.084 + H+ 9.957e-008 8.575e-008 -7.002 -7.067 -0.065 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.564e-002 + Ca+2 1.045e-002 5.176e-003 -1.981 -2.286 -0.305 + CaSO4 5.191e-003 5.242e-003 -2.285 -2.281 0.004 + CaOH+ 1.204e-008 1.001e-008 -7.919 -7.999 -0.080 + CaHSO4+ 3.166e-009 2.633e-009 -8.499 -8.580 -0.080 +H(0) 4.398e-039 + H2 2.199e-039 2.220e-039 -38.658 -38.654 0.004 +O(0) 1.673e-015 + O2 8.367e-016 8.447e-016 -15.077 -15.073 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -117.640 -117.725 -0.084 + H2S 0.000e+000 0.000e+000 -117.854 -117.850 0.004 + S-2 0.000e+000 0.000e+000 -123.264 -123.576 -0.312 +S(6) 1.564e-002 + SO4-2 1.045e-002 5.075e-003 -1.981 -2.295 -0.313 + CaSO4 5.191e-003 5.242e-003 -2.285 -2.281 0.004 + HSO4- 5.088e-008 4.231e-008 -7.293 -7.374 -0.080 + CaHSO4+ 3.166e-009 2.633e-009 -8.499 -8.580 -0.080 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.22 -4.58 -4.36 CaSO4 - Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.51 -38.66 -3.15 H2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -35.50 -38.65 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -116.86 -117.86 -1.00 H2S + H2S(g) -116.85 -117.85 -1.00 H2S O2(g) -12.18 -15.07 -2.89 O2 Sulfur -87.23 -82.35 4.88 S @@ -189,15 +200,15 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.22 -4.58 -4.37 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 +Anhydrite -0.22 -4.58 -4.37 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.849e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.569e-02 1.514e-02 - S 1.569e-02 1.514e-02 + Ca 1.569e-002 1.514e-002 + S 1.569e-002 1.514e-002 ----------------------------Description of solution---------------------------- @@ -206,51 +217,51 @@ Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.849e-01 Specific Conductance (uS/cm, 26 oC) = 2210 Density (g/cm3) = 0.99894 Activity of water = 1.000 - Ionic strength = 4.182e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.182e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 26.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.070730e+02 - Total O = 5.359703e+01 + Total H = 1.070730e+002 + Total O = 5.359703e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.482e-07 1.220e-07 -6.829 -6.914 -0.084 - H+ 1.027e-07 8.845e-08 -6.988 -7.053 -0.065 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.569e-02 - Ca+2 1.046e-02 5.174e-03 -1.981 -2.286 -0.306 - CaSO4 5.236e-03 5.287e-03 -2.281 -2.277 0.004 - CaOH+ 1.167e-08 9.704e-09 -7.933 -8.013 -0.080 - CaHSO4+ 3.337e-09 2.774e-09 -8.477 -8.557 -0.080 -H(0) 6.347e-39 - H2 3.173e-39 3.204e-39 -38.498 -38.494 0.004 -O(0) 1.685e-15 - O2 8.427e-16 8.508e-16 -15.074 -15.070 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -117.120 -117.205 -0.084 - H2S 0.000e+00 0.000e+00 -117.333 -117.329 0.004 - S-2 0.000e+00 0.000e+00 -122.727 -123.040 -0.312 -S(6) 1.569e-02 - SO4-2 1.046e-02 5.073e-03 -1.981 -2.295 -0.314 - CaSO4 5.236e-03 5.287e-03 -2.281 -2.277 0.004 - HSO4- 5.364e-08 4.459e-08 -7.270 -7.351 -0.080 - CaHSO4+ 3.337e-09 2.774e-09 -8.477 -8.557 -0.080 + OH- 1.482e-007 1.220e-007 -6.829 -6.914 -0.084 + H+ 1.027e-007 8.845e-008 -6.988 -7.053 -0.065 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.569e-002 + Ca+2 1.046e-002 5.174e-003 -1.981 -2.286 -0.306 + CaSO4 5.236e-003 5.287e-003 -2.281 -2.277 0.004 + CaOH+ 1.167e-008 9.704e-009 -7.933 -8.013 -0.080 + CaHSO4+ 3.337e-009 2.774e-009 -8.477 -8.557 -0.080 +H(0) 6.352e-039 + H2 3.176e-039 3.207e-039 -38.498 -38.494 0.004 +O(0) 1.682e-015 + O2 8.412e-016 8.493e-016 -15.075 -15.071 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -117.119 -117.203 -0.084 + H2S 0.000e+000 0.000e+000 -117.332 -117.327 0.004 + S-2 0.000e+000 0.000e+000 -122.726 -123.038 -0.312 +S(6) 1.569e-002 + SO4-2 1.046e-002 5.073e-003 -1.981 -2.295 -0.314 + CaSO4 5.236e-003 5.287e-003 -2.281 -2.277 0.004 + HSO4- 5.364e-008 4.459e-008 -7.270 -7.351 -0.080 + CaHSO4+ 3.337e-009 2.774e-009 -8.477 -8.557 -0.080 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(299 K, 1 atm) Anhydrite -0.22 -4.58 -4.37 CaSO4 - Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.34 -38.49 -3.15 H2 H2O(g) -1.48 -0.00 1.48 H2O H2S(g) -116.32 -117.33 -1.01 H2S @@ -269,61 +280,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.21 -4.58 -4.37 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 +Anhydrite -0.21 -4.58 -4.37 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.848e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.574e-02 1.519e-02 - S 1.574e-02 1.519e-02 + Ca 1.574e-002 1.519e-002 + S 1.574e-002 1.519e-002 ----------------------------Description of solution---------------------------- pH = 7.040 Charge balance - pe = 10.547 Adjusted to redox equilibrium + pe = 10.548 Adjusted to redox equilibrium Specific Conductance (uS/cm, 27 oC) = 2261 Density (g/cm3) = 0.99868 Activity of water = 1.000 - Ionic strength = 4.186e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.186e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 27.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.070732e+02 - Total O = 5.359733e+01 + Total H = 1.070732e+002 + Total O = 5.359733e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.548e-07 1.274e-07 -6.810 -6.895 -0.085 - H+ 1.060e-07 9.122e-08 -6.975 -7.040 -0.065 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.574e-02 - Ca+2 1.047e-02 5.172e-03 -1.980 -2.286 -0.306 - CaSO4 5.279e-03 5.330e-03 -2.277 -2.273 0.004 - CaOH+ 1.132e-08 9.405e-09 -7.946 -8.027 -0.080 - CaHSO4+ 3.516e-09 2.922e-09 -8.454 -8.534 -0.080 -H(0) 9.205e-39 - H2 4.602e-39 4.647e-39 -38.337 -38.333 0.004 -O(0) 1.672e-15 - O2 8.360e-16 8.441e-16 -15.078 -15.074 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.590 -116.675 -0.085 - H2S 0.000e+00 0.000e+00 -116.803 -116.799 0.004 - S-2 0.000e+00 0.000e+00 -122.181 -122.494 -0.313 -S(6) 1.574e-02 - SO4-2 1.047e-02 5.071e-03 -1.980 -2.295 -0.315 - CaSO4 5.279e-03 5.330e-03 -2.277 -2.273 0.004 - HSO4- 5.655e-08 4.699e-08 -7.248 -7.328 -0.080 - CaHSO4+ 3.516e-09 2.922e-09 -8.454 -8.534 -0.080 + OH- 1.548e-007 1.274e-007 -6.810 -6.895 -0.085 + H+ 1.060e-007 9.122e-008 -6.975 -7.040 -0.065 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.574e-002 + Ca+2 1.047e-002 5.172e-003 -1.980 -2.286 -0.306 + CaSO4 5.279e-003 5.330e-003 -2.277 -2.273 0.004 + CaOH+ 1.132e-008 9.405e-009 -7.946 -8.027 -0.080 + CaHSO4+ 3.516e-009 2.922e-009 -8.454 -8.534 -0.080 +H(0) 9.165e-039 + H2 4.583e-039 4.627e-039 -38.339 -38.335 0.004 +O(0) 1.687e-015 + O2 8.433e-016 8.515e-016 -15.074 -15.070 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -116.598 -116.682 -0.085 + H2S 0.000e+000 0.000e+000 -116.810 -116.806 0.004 + S-2 0.000e+000 0.000e+000 -122.188 -122.501 -0.313 +S(6) 1.574e-002 + SO4-2 1.047e-002 5.071e-003 -1.980 -2.295 -0.315 + CaSO4 5.279e-003 5.330e-003 -2.277 -2.273 0.004 + HSO4- 5.655e-008 4.699e-008 -7.248 -7.328 -0.080 + CaHSO4+ 3.516e-009 2.922e-009 -8.454 -8.534 -0.080 ------------------------------Saturation indices------------------------------- @@ -331,11 +342,11 @@ S(6) 1.574e-02 Anhydrite -0.21 -4.58 -4.37 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.17 -38.33 -3.16 H2 + H2(g) -35.18 -38.33 -3.16 H2 H2O(g) -1.46 -0.00 1.46 H2O - H2S(g) -115.78 -116.80 -1.02 H2S - O2(g) -12.17 -15.07 -2.91 O2 - Sulfur -86.46 -81.62 4.84 S + H2S(g) -115.79 -116.81 -1.02 H2S + O2(g) -12.16 -15.07 -2.91 O2 + Sulfur -86.47 -81.63 4.84 S Reaction step 4. @@ -349,15 +360,15 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.21 -4.58 -4.37 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 +Anhydrite -0.21 -4.58 -4.37 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.848e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.579e-02 1.523e-02 - S 1.579e-02 1.523e-02 + Ca 1.579e-002 1.523e-002 + S 1.579e-002 1.523e-002 ----------------------------Description of solution---------------------------- @@ -366,44 +377,44 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.848e-01 Specific Conductance (uS/cm, 28 oC) = 2311 Density (g/cm3) = 0.99840 Activity of water = 1.000 - Ionic strength = 4.189e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.189e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 28.00 - Electrical balance (eq) = -1.006e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070734e+02 - Total O = 5.359762e+01 + Iterations = 17 + Total H = 1.070734e+002 + Total O = 5.359762e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.617e-07 1.330e-07 -6.791 -6.876 -0.085 - H+ 1.093e-07 9.404e-08 -6.961 -7.027 -0.065 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.579e-02 - Ca+2 1.047e-02 5.168e-03 -1.980 -2.287 -0.307 - CaSO4 5.321e-03 5.373e-03 -2.274 -2.270 0.004 - CaOH+ 1.097e-08 9.117e-09 -7.960 -8.040 -0.081 - CaHSO4+ 3.703e-09 3.076e-09 -8.431 -8.512 -0.081 -H(0) 1.324e-38 - H2 6.618e-39 6.682e-39 -38.179 -38.175 0.004 -O(0) 1.679e-15 - O2 8.396e-16 8.478e-16 -15.076 -15.072 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.074 -116.159 -0.085 - H2S 0.000e+00 0.000e+00 -116.286 -116.282 0.004 - S-2 0.000e+00 0.000e+00 -121.649 -121.962 -0.314 -S(6) 1.579e-02 - SO4-2 1.047e-02 5.067e-03 -1.980 -2.295 -0.315 - CaSO4 5.321e-03 5.373e-03 -2.274 -2.270 0.004 - HSO4- 5.959e-08 4.950e-08 -7.225 -7.305 -0.081 - CaHSO4+ 3.703e-09 3.076e-09 -8.431 -8.512 -0.081 + OH- 1.617e-007 1.330e-007 -6.791 -6.876 -0.085 + H+ 1.093e-007 9.404e-008 -6.961 -7.027 -0.065 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.579e-002 + Ca+2 1.047e-002 5.168e-003 -1.980 -2.287 -0.307 + CaSO4 5.321e-003 5.373e-003 -2.274 -2.270 0.004 + CaOH+ 1.097e-008 9.117e-009 -7.960 -8.040 -0.081 + CaHSO4+ 3.703e-009 3.076e-009 -8.431 -8.512 -0.081 +H(0) 1.329e-038 + H2 6.643e-039 6.707e-039 -38.178 -38.173 0.004 +O(0) 1.667e-015 + O2 8.334e-016 8.415e-016 -15.079 -15.075 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -116.068 -116.153 -0.085 + H2S 0.000e+000 0.000e+000 -116.280 -116.276 0.004 + S-2 0.000e+000 0.000e+000 -121.642 -121.956 -0.314 +S(6) 1.579e-002 + SO4-2 1.047e-002 5.067e-003 -1.980 -2.295 -0.315 + CaSO4 5.321e-003 5.373e-003 -2.274 -2.270 0.004 + HSO4- 5.959e-008 4.950e-008 -7.225 -7.305 -0.081 + CaHSO4+ 3.703e-009 3.076e-009 -8.431 -8.512 -0.081 ------------------------------Saturation indices------------------------------- @@ -411,7 +422,7 @@ S(6) 1.579e-02 Anhydrite -0.21 -4.58 -4.37 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.01 -38.18 -3.16 H2 + H2(g) -35.01 -38.17 -3.16 H2 H2O(g) -1.43 -0.00 1.43 H2O H2S(g) -115.25 -116.28 -1.03 H2S O2(g) -12.16 -15.07 -2.91 O2 @@ -429,61 +440,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.20 -4.58 -4.38 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 +Anhydrite -0.20 -4.58 -4.38 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.847e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.584e-02 1.528e-02 - S 1.584e-02 1.528e-02 + Ca 1.584e-002 1.528e-002 + S 1.584e-002 1.528e-002 ----------------------------Description of solution---------------------------- pH = 7.014 Charge balance - pe = 10.412 Adjusted to redox equilibrium + pe = 10.411 Adjusted to redox equilibrium Specific Conductance (uS/cm, 29 oC) = 2362 Density (g/cm3) = 0.99812 Activity of water = 1.000 - Ionic strength = 4.191e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.191e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 29.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.070735e+02 - Total O = 5.359788e+01 + Total H = 1.070735e+002 + Total O = 5.359788e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.688e-07 1.388e-07 -6.773 -6.858 -0.085 - H+ 1.127e-07 9.693e-08 -6.948 -7.014 -0.065 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.584e-02 - Ca+2 1.048e-02 5.164e-03 -1.980 -2.287 -0.307 - CaSO4 5.361e-03 5.413e-03 -2.271 -2.267 0.004 - CaOH+ 1.064e-08 8.838e-09 -7.973 -8.054 -0.081 - CaHSO4+ 3.899e-09 3.238e-09 -8.409 -8.490 -0.081 -H(0) 1.902e-38 - H2 9.512e-39 9.604e-39 -38.022 -38.018 0.004 -O(0) 1.680e-15 - O2 8.400e-16 8.482e-16 -15.076 -15.072 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -115.559 -115.644 -0.085 - H2S 0.000e+00 0.000e+00 -115.770 -115.766 0.004 - S-2 0.000e+00 0.000e+00 -121.117 -121.431 -0.314 -S(6) 1.584e-02 - SO4-2 1.048e-02 5.063e-03 -1.980 -2.296 -0.316 - CaSO4 5.361e-03 5.413e-03 -2.271 -2.267 0.004 - HSO4- 6.279e-08 5.214e-08 -7.202 -7.283 -0.081 - CaHSO4+ 3.899e-09 3.238e-09 -8.409 -8.490 -0.081 + OH- 1.688e-007 1.388e-007 -6.773 -6.858 -0.085 + H+ 1.127e-007 9.693e-008 -6.948 -7.014 -0.065 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.584e-002 + Ca+2 1.048e-002 5.164e-003 -1.980 -2.287 -0.307 + CaSO4 5.361e-003 5.413e-003 -2.271 -2.267 0.004 + CaOH+ 1.064e-008 8.838e-009 -7.973 -8.054 -0.081 + CaHSO4+ 3.899e-009 3.238e-009 -8.409 -8.490 -0.081 +H(0) 1.907e-038 + H2 9.536e-039 9.628e-039 -38.021 -38.016 0.004 +O(0) 1.672e-015 + O2 8.359e-016 8.440e-016 -15.078 -15.074 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -115.554 -115.639 -0.085 + H2S 0.000e+000 0.000e+000 -115.766 -115.761 0.004 + S-2 0.000e+000 0.000e+000 -121.112 -121.426 -0.314 +S(6) 1.584e-002 + SO4-2 1.048e-002 5.063e-003 -1.980 -2.296 -0.316 + CaSO4 5.361e-003 5.413e-003 -2.271 -2.267 0.004 + HSO4- 6.279e-008 5.214e-008 -7.202 -7.283 -0.081 + CaHSO4+ 3.899e-009 3.238e-009 -8.409 -8.490 -0.081 ------------------------------Saturation indices------------------------------- @@ -493,9 +504,9 @@ S(6) 1.584e-02 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -34.85 -38.02 -3.17 H2 H2O(g) -1.41 -0.00 1.41 H2O - H2S(g) -114.72 -115.77 -1.04 H2S + H2S(g) -114.72 -115.76 -1.04 H2S O2(g) -12.15 -15.07 -2.92 O2 - Sulfur -85.71 -80.92 4.79 S + Sulfur -85.70 -80.91 4.79 S Reaction step 6. @@ -509,61 +520,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.20 -4.58 -4.39 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.847e-01 +Anhydrite -0.20 -4.58 -4.39 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.847e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.588e-02 1.532e-02 - S 1.588e-02 1.532e-02 + Ca 1.588e-002 1.532e-002 + S 1.588e-002 1.532e-002 ----------------------------Description of solution---------------------------- pH = 7.001 Charge balance - pe = 10.353 Adjusted to redox equilibrium + pe = 10.345 Adjusted to redox equilibrium Specific Conductance (uS/cm, 30 oC) = 2413 Density (g/cm3) = 0.99782 Activity of water = 1.000 - Ionic strength = 4.193e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.193e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 30.00 - Electrical balance (eq) = -9.775e-11 + Electrical balance (eq) = -1.018e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 - Total H = 1.070737e+02 - Total O = 5.359813e+01 + Iterations = 21 + Total H = 1.070737e+002 + Total O = 5.359813e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.762e-07 1.448e-07 -6.754 -6.839 -0.085 - H+ 1.161e-07 9.988e-08 -6.935 -7.001 -0.065 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.588e-02 - Ca+2 1.048e-02 5.160e-03 -1.980 -2.287 -0.308 - CaSO4 5.400e-03 5.453e-03 -2.268 -2.263 0.004 - CaOH+ 1.032e-08 8.569e-09 -7.986 -8.067 -0.081 - CaHSO4+ 4.103e-09 3.406e-09 -8.387 -8.468 -0.081 -H(0) 2.618e-38 - H2 1.309e-38 1.322e-38 -37.883 -37.879 0.004 -O(0) 1.824e-15 - O2 9.122e-16 9.211e-16 -15.040 -15.036 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -115.118 -115.203 -0.085 - H2S 0.000e+00 0.000e+00 -115.328 -115.324 0.004 - S-2 0.000e+00 0.000e+00 -120.659 -120.974 -0.315 -S(6) 1.588e-02 - SO4-2 1.048e-02 5.059e-03 -1.980 -2.296 -0.316 - CaSO4 5.400e-03 5.453e-03 -2.268 -2.263 0.004 - HSO4- 6.614e-08 5.491e-08 -7.180 -7.260 -0.081 - CaHSO4+ 4.103e-09 3.406e-09 -8.387 -8.468 -0.081 + OH- 1.762e-007 1.448e-007 -6.754 -6.839 -0.085 + H+ 1.161e-007 9.988e-008 -6.935 -7.001 -0.065 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.588e-002 + Ca+2 1.048e-002 5.160e-003 -1.980 -2.287 -0.308 + CaSO4 5.400e-003 5.453e-003 -2.268 -2.263 0.004 + CaOH+ 1.032e-008 8.569e-009 -7.986 -8.067 -0.081 + CaHSO4+ 4.103e-009 3.406e-009 -8.387 -8.468 -0.081 +H(0) 2.723e-038 + H2 1.362e-038 1.375e-038 -37.866 -37.862 0.004 +O(0) 1.686e-015 + O2 8.432e-016 8.514e-016 -15.074 -15.070 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -115.050 -115.135 -0.085 + H2S 0.000e+000 0.000e+000 -115.260 -115.256 0.004 + S-2 0.000e+000 0.000e+000 -120.591 -120.906 -0.315 +S(6) 1.588e-002 + SO4-2 1.048e-002 5.059e-003 -1.980 -2.296 -0.316 + CaSO4 5.400e-003 5.453e-003 -2.268 -2.263 0.004 + HSO4- 6.614e-008 5.491e-008 -7.180 -7.260 -0.081 + CaHSO4+ 4.103e-009 3.406e-009 -8.387 -8.468 -0.081 ------------------------------Saturation indices------------------------------- @@ -571,11 +582,11 @@ S(6) 1.588e-02 Anhydrite -0.20 -4.58 -4.39 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -34.71 -37.88 -3.17 H2 + H2(g) -34.69 -37.86 -3.17 H2 H2O(g) -1.38 -0.00 1.38 H2O - H2S(g) -114.27 -115.32 -1.05 H2S - O2(g) -12.11 -15.04 -2.93 O2 - Sulfur -85.38 -80.62 4.77 S + H2S(g) -114.20 -115.26 -1.05 H2S + O2(g) -12.14 -15.07 -2.93 O2 + Sulfur -85.33 -80.57 4.77 S Reaction step 7. @@ -589,61 +600,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.19 -4.58 -4.39 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.846e-01 +Anhydrite -0.19 -4.58 -4.39 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.846e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.592e-02 1.536e-02 - S 1.592e-02 1.536e-02 + Ca 1.592e-002 1.536e-002 + S 1.592e-002 1.536e-002 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 10.277 Adjusted to redox equilibrium + pe = 10.278 Adjusted to redox equilibrium Specific Conductance (uS/cm, 31 oC) = 2464 Density (g/cm3) = 0.99752 Activity of water = 1.000 - Ionic strength = 4.194e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.194e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 31.00 - Electrical balance (eq) = -1.014e-10 + Electrical balance (eq) = -9.833e-011 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070739e+02 - Total O = 5.359836e+01 + Iterations = 16 + Total H = 1.070739e+002 + Total O = 5.359836e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.837e-07 1.510e-07 -6.736 -6.821 -0.085 - H+ 1.197e-07 1.029e-07 -6.922 -6.988 -0.066 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.592e-02 - Ca+2 1.049e-02 5.154e-03 -1.979 -2.288 -0.308 - CaSO4 5.438e-03 5.491e-03 -2.265 -2.260 0.004 - CaOH+ 1.001e-08 8.310e-09 -7.999 -8.080 -0.081 - CaHSO4+ 4.317e-09 3.582e-09 -8.365 -8.446 -0.081 -H(0) 3.916e-38 - H2 1.958e-38 1.977e-38 -37.708 -37.704 0.004 -O(0) 1.669e-15 - O2 8.346e-16 8.427e-16 -15.079 -15.074 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -114.532 -114.617 -0.085 - H2S 0.000e+00 0.000e+00 -114.741 -114.737 0.004 - S-2 0.000e+00 0.000e+00 -120.057 -120.372 -0.315 -S(6) 1.592e-02 - SO4-2 1.048e-02 5.053e-03 -1.979 -2.296 -0.317 - CaSO4 5.438e-03 5.491e-03 -2.265 -2.260 0.004 - HSO4- 6.966e-08 5.780e-08 -7.157 -7.238 -0.081 - CaHSO4+ 4.317e-09 3.582e-09 -8.365 -8.446 -0.081 + OH- 1.837e-007 1.510e-007 -6.736 -6.821 -0.085 + H+ 1.197e-007 1.029e-007 -6.922 -6.988 -0.066 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.592e-002 + Ca+2 1.049e-002 5.154e-003 -1.979 -2.288 -0.308 + CaSO4 5.438e-003 5.491e-003 -2.265 -2.260 0.004 + CaOH+ 1.001e-008 8.310e-009 -7.999 -8.080 -0.081 + CaHSO4+ 4.317e-009 3.582e-009 -8.365 -8.446 -0.081 +H(0) 3.892e-038 + H2 1.946e-038 1.965e-038 -37.711 -37.707 0.004 +O(0) 1.690e-015 + O2 8.449e-016 8.531e-016 -15.073 -15.069 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -114.542 -114.628 -0.085 + H2S 0.000e+000 0.000e+000 -114.752 -114.747 0.004 + S-2 0.000e+000 0.000e+000 -120.068 -120.383 -0.315 +S(6) 1.592e-002 + SO4-2 1.048e-002 5.053e-003 -1.979 -2.296 -0.317 + CaSO4 5.438e-003 5.491e-003 -2.265 -2.260 0.004 + HSO4- 6.966e-008 5.780e-008 -7.157 -7.238 -0.081 + CaHSO4+ 4.317e-009 3.582e-009 -8.365 -8.446 -0.081 ------------------------------Saturation indices------------------------------- @@ -651,11 +662,11 @@ S(6) 1.592e-02 Anhydrite -0.19 -4.58 -4.39 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -34.53 -37.70 -3.18 H2 + H2(g) -34.53 -37.71 -3.18 H2 H2O(g) -1.36 -0.00 1.36 H2O - H2S(g) -113.67 -114.74 -1.06 H2S + H2S(g) -113.68 -114.75 -1.06 H2S O2(g) -12.14 -15.07 -2.93 O2 - Sulfur -84.95 -80.21 4.74 S + Sulfur -84.96 -80.22 4.74 S Reaction step 8. @@ -669,15 +680,15 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.19 -4.59 -4.40 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 +Anhydrite -0.19 -4.59 -4.40 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.846e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.596e-02 1.539e-02 - S 1.596e-02 1.539e-02 + Ca 1.596e-002 1.539e-002 + S 1.596e-002 1.539e-002 ----------------------------Description of solution---------------------------- @@ -686,44 +697,44 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 Specific Conductance (uS/cm, 32 oC) = 2515 Density (g/cm3) = 0.99721 Activity of water = 1.000 - Ionic strength = 4.194e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.194e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 32.00 - Electrical balance (eq) = -9.896e-11 + Electrical balance (eq) = -9.896e-011 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 - Total H = 1.070740e+02 - Total O = 5.359858e+01 + Total H = 1.070740e+002 + Total O = 5.359858e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.916e-07 1.573e-07 -6.718 -6.803 -0.085 - H+ 1.233e-07 1.060e-07 -6.909 -6.975 -0.066 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.596e-02 - Ca+2 1.049e-02 5.148e-03 -1.979 -2.288 -0.309 - CaSO4 5.474e-03 5.527e-03 -2.262 -2.258 0.004 - CaOH+ 9.715e-09 8.059e-09 -8.013 -8.094 -0.081 - CaHSO4+ 4.540e-09 3.766e-09 -8.343 -8.424 -0.081 -H(0) 5.578e-38 - H2 2.789e-38 2.816e-38 -37.555 -37.550 0.004 -O(0) 1.677e-15 - O2 8.383e-16 8.464e-16 -15.077 -15.072 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -114.030 -114.115 -0.085 - H2S 0.000e+00 0.000e+00 -114.238 -114.234 0.004 - S-2 0.000e+00 0.000e+00 -119.539 -119.855 -0.316 -S(6) 1.596e-02 - SO4-2 1.049e-02 5.047e-03 -1.979 -2.297 -0.318 - CaSO4 5.474e-03 5.527e-03 -2.262 -2.258 0.004 - HSO4- 7.334e-08 6.084e-08 -7.135 -7.216 -0.081 - CaHSO4+ 4.540e-09 3.766e-09 -8.343 -8.424 -0.081 + OH- 1.916e-007 1.573e-007 -6.718 -6.803 -0.085 + H+ 1.233e-007 1.060e-007 -6.909 -6.975 -0.066 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.596e-002 + Ca+2 1.049e-002 5.148e-003 -1.979 -2.288 -0.309 + CaSO4 5.474e-003 5.527e-003 -2.262 -2.258 0.004 + CaOH+ 9.715e-009 8.059e-009 -8.013 -8.094 -0.081 + CaHSO4+ 4.540e-009 3.766e-009 -8.343 -8.424 -0.081 +H(0) 5.565e-038 + H2 2.783e-038 2.810e-038 -37.556 -37.551 0.004 +O(0) 1.684e-015 + O2 8.421e-016 8.503e-016 -15.075 -15.070 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -114.034 -114.119 -0.085 + H2S 0.000e+000 0.000e+000 -114.242 -114.238 0.004 + S-2 0.000e+000 0.000e+000 -119.543 -119.859 -0.316 +S(6) 1.596e-002 + SO4-2 1.049e-002 5.047e-003 -1.979 -2.297 -0.318 + CaSO4 5.474e-003 5.527e-003 -2.262 -2.258 0.004 + HSO4- 7.334e-008 6.084e-008 -7.135 -7.216 -0.081 + CaHSO4+ 4.540e-009 3.766e-009 -8.343 -8.424 -0.081 ------------------------------Saturation indices------------------------------- @@ -733,9 +744,9 @@ S(6) 1.596e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.37 -37.55 -3.18 H2 H2O(g) -1.33 -0.00 1.33 H2O - H2S(g) -113.16 -114.23 -1.07 H2S + H2S(g) -113.16 -114.24 -1.07 H2S O2(g) -12.13 -15.07 -2.94 O2 - Sulfur -84.59 -79.86 4.72 S + Sulfur -84.59 -79.87 4.72 S Reaction step 9. @@ -749,73 +760,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.18 -4.59 -4.40 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.846e-01 +Anhydrite -0.18 -4.59 -4.40 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.846e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.599e-02 1.543e-02 - S 1.599e-02 1.543e-02 + Ca 1.599e-002 1.543e-002 + S 1.599e-002 1.543e-002 ----------------------------Description of solution---------------------------- pH = 6.962 Charge balance - pe = 10.151 Adjusted to redox equilibrium + pe = 10.144 Adjusted to redox equilibrium Specific Conductance (uS/cm, 33 oC) = 2566 Density (g/cm3) = 0.99689 Activity of water = 1.000 - Ionic strength = 4.194e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.194e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 33.00 - Electrical balance (eq) = -1.034e-10 + Electrical balance (eq) = -1.034e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 - Total H = 1.070741e+02 - Total O = 5.359877e+01 + Total H = 1.070741e+002 + Total O = 5.359877e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.996e-07 1.639e-07 -6.700 -6.785 -0.086 - H+ 1.270e-07 1.091e-07 -6.896 -6.962 -0.066 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -Ca 1.599e-02 - Ca+2 1.049e-02 5.142e-03 -1.979 -2.289 -0.309 - CaSO4 5.508e-03 5.562e-03 -2.259 -2.255 0.004 - CaOH+ 9.427e-09 7.818e-09 -8.026 -8.107 -0.081 - CaHSO4+ 4.772e-09 3.957e-09 -8.321 -8.403 -0.081 -H(0) 7.721e-38 - H2 3.860e-38 3.898e-38 -37.413 -37.409 0.004 -O(0) 1.775e-15 - O2 8.873e-16 8.959e-16 -15.052 -15.048 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -113.577 -113.663 -0.086 - H2S 0.000e+00 0.000e+00 -113.784 -113.780 0.004 - S-2 0.000e+00 0.000e+00 -119.070 -119.387 -0.316 -S(6) 1.599e-02 - SO4-2 1.048e-02 5.041e-03 -1.979 -2.297 -0.318 - CaSO4 5.508e-03 5.562e-03 -2.259 -2.255 0.004 - HSO4- 7.720e-08 6.402e-08 -7.112 -7.194 -0.081 - CaHSO4+ 4.772e-09 3.957e-09 -8.321 -8.403 -0.081 + OH- 1.996e-007 1.639e-007 -6.700 -6.785 -0.086 + H+ 1.270e-007 1.091e-007 -6.896 -6.962 -0.066 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +Ca 1.599e-002 + Ca+2 1.049e-002 5.142e-003 -1.979 -2.289 -0.309 + CaSO4 5.508e-003 5.562e-003 -2.259 -2.255 0.004 + CaOH+ 9.427e-009 7.818e-009 -8.026 -8.107 -0.081 + CaHSO4+ 4.772e-009 3.957e-009 -8.321 -8.403 -0.081 +H(0) 7.958e-038 + H2 3.979e-038 4.017e-038 -37.400 -37.396 0.004 +O(0) 1.671e-015 + O2 8.353e-016 8.434e-016 -15.078 -15.074 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -113.525 -113.610 -0.086 + H2S 0.000e+000 0.000e+000 -113.731 -113.727 0.004 + S-2 0.000e+000 0.000e+000 -119.018 -119.334 -0.316 +S(6) 1.599e-002 + SO4-2 1.048e-002 5.041e-003 -1.979 -2.297 -0.318 + CaSO4 5.508e-003 5.562e-003 -2.259 -2.255 0.004 + HSO4- 7.720e-008 6.402e-008 -7.112 -7.194 -0.081 + CaHSO4+ 4.772e-009 3.957e-009 -8.321 -8.403 -0.081 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(306 K, 1 atm) Anhydrite -0.18 -4.59 -4.40 CaSO4 - Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.23 -37.41 -3.18 H2 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -34.21 -37.40 -3.18 H2 H2O(g) -1.31 -0.00 1.31 H2O - H2S(g) -112.70 -113.78 -1.08 H2S - O2(g) -12.10 -15.05 -2.95 O2 - Sulfur -84.25 -79.55 4.70 S + H2S(g) -112.64 -113.73 -1.08 H2S + O2(g) -12.13 -15.07 -2.95 O2 + Sulfur -84.21 -79.51 4.70 S Reaction step 10. @@ -829,73 +840,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.18 -4.59 -4.41 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 +Anhydrite -0.18 -4.59 -4.41 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.845e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.602e-02 1.546e-02 - S 1.602e-02 1.546e-02 + Ca 1.602e-002 1.546e-002 + S 1.602e-002 1.546e-002 ----------------------------Description of solution---------------------------- pH = 6.950 Charge balance - pe = 10.079 Adjusted to redox equilibrium + pe = 10.078 Adjusted to redox equilibrium Specific Conductance (uS/cm, 34 oC) = 2617 Density (g/cm3) = 0.99656 Activity of water = 1.000 - Ionic strength = 4.193e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.193e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 34.00 - Electrical balance (eq) = -1.005e-10 + Electrical balance (eq) = -1.005e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 - Total H = 1.070743e+02 - Total O = 5.359895e+01 + Total H = 1.070743e+002 + Total O = 5.359895e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.079e-07 1.707e-07 -6.682 -6.768 -0.086 - H+ 1.307e-07 1.123e-07 -6.884 -6.950 -0.066 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -Ca 1.602e-02 - Ca+2 1.048e-02 5.134e-03 -1.980 -2.290 -0.310 - CaSO4 5.541e-03 5.595e-03 -2.256 -2.252 0.004 - CaOH+ 9.149e-09 7.585e-09 -8.039 -8.120 -0.081 - CaHSO4+ 5.015e-09 4.157e-09 -8.300 -8.381 -0.081 -H(0) 1.124e-37 - H2 5.622e-38 5.677e-38 -37.250 -37.246 0.004 -O(0) 1.689e-15 - O2 8.446e-16 8.528e-16 -15.073 -15.069 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -113.035 -113.121 -0.086 - H2S 0.000e+00 0.000e+00 -113.241 -113.237 0.004 - S-2 0.000e+00 0.000e+00 -118.513 -118.830 -0.317 -S(6) 1.602e-02 - SO4-2 1.048e-02 5.034e-03 -1.980 -2.298 -0.319 - CaSO4 5.541e-03 5.595e-03 -2.256 -2.252 0.004 - HSO4- 8.124e-08 6.734e-08 -7.090 -7.172 -0.081 - CaHSO4+ 5.015e-09 4.157e-09 -8.300 -8.381 -0.081 + OH- 2.079e-007 1.707e-007 -6.682 -6.768 -0.086 + H+ 1.307e-007 1.123e-007 -6.884 -6.950 -0.066 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +Ca 1.602e-002 + Ca+2 1.048e-002 5.134e-003 -1.980 -2.290 -0.310 + CaSO4 5.541e-003 5.595e-003 -2.256 -2.252 0.004 + CaOH+ 9.149e-009 7.585e-009 -8.039 -8.120 -0.081 + CaHSO4+ 5.015e-009 4.157e-009 -8.300 -8.381 -0.081 +H(0) 1.133e-037 + H2 5.665e-038 5.720e-038 -37.247 -37.243 0.004 +O(0) 1.664e-015 + O2 8.320e-016 8.400e-016 -15.080 -15.076 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -113.022 -113.108 -0.086 + H2S 0.000e+000 0.000e+000 -113.228 -113.224 0.004 + S-2 0.000e+000 0.000e+000 -118.500 -118.817 -0.317 +S(6) 1.602e-002 + SO4-2 1.048e-002 5.034e-003 -1.980 -2.298 -0.319 + CaSO4 5.541e-003 5.595e-003 -2.256 -2.252 0.004 + HSO4- 8.124e-008 6.734e-008 -7.090 -7.172 -0.081 + CaHSO4+ 5.015e-009 4.157e-009 -8.300 -8.381 -0.081 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(307 K, 1 atm) Anhydrite -0.18 -4.59 -4.41 CaSO4 - Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.06 -37.25 -3.19 H2 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -34.05 -37.24 -3.19 H2 H2O(g) -1.28 -0.00 1.28 H2O - H2S(g) -112.14 -113.24 -1.10 H2S - O2(g) -12.12 -15.07 -2.95 O2 - Sulfur -83.86 -79.18 4.68 S + H2S(g) -112.13 -113.22 -1.10 H2S + O2(g) -12.12 -15.08 -2.95 O2 + Sulfur -83.85 -79.17 4.68 S Reaction step 11. @@ -909,15 +920,15 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.17 -4.59 -4.42 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 +Anhydrite -0.17 -4.59 -4.42 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.845e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.605e-02 1.548e-02 - S 1.605e-02 1.548e-02 + Ca 1.605e-002 1.548e-002 + S 1.605e-002 1.548e-002 ----------------------------Description of solution---------------------------- @@ -926,44 +937,44 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.845e-01 Specific Conductance (uS/cm, 35 oC) = 2668 Density (g/cm3) = 0.99622 Activity of water = 1.000 - Ionic strength = 4.191e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.191e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 35.00 - Electrical balance (eq) = -1.043e-10 + Electrical balance (eq) = -1.016e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.070744e+02 - Total O = 5.359911e+01 + Iterations = 16 + Total H = 1.070744e+002 + Total O = 5.359911e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.165e-07 1.776e-07 -6.665 -6.750 -0.086 - H+ 1.345e-07 1.155e-07 -6.871 -6.937 -0.066 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -Ca 1.605e-02 - Ca+2 1.048e-02 5.126e-03 -1.980 -2.290 -0.310 - CaSO4 5.573e-03 5.627e-03 -2.254 -2.250 0.004 - CaOH+ 8.881e-09 7.360e-09 -8.052 -8.133 -0.082 - CaHSO4+ 5.267e-09 4.365e-09 -8.278 -8.360 -0.082 -H(0) 1.604e-37 - H2 8.021e-38 8.099e-38 -37.096 -37.092 0.004 -O(0) 1.668e-15 - O2 8.338e-16 8.418e-16 -15.079 -15.075 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.529 -112.615 -0.086 - H2S 0.000e+00 0.000e+00 -112.733 -112.729 0.004 - S-2 0.000e+00 0.000e+00 -117.990 -118.308 -0.317 -S(6) 1.605e-02 - SO4-2 1.048e-02 5.026e-03 -1.980 -2.299 -0.319 - CaSO4 5.573e-03 5.627e-03 -2.254 -2.250 0.004 - HSO4- 8.546e-08 7.082e-08 -7.068 -7.150 -0.082 - CaHSO4+ 5.267e-09 4.365e-09 -8.278 -8.360 -0.082 + OH- 2.165e-007 1.776e-007 -6.665 -6.750 -0.086 + H+ 1.345e-007 1.155e-007 -6.871 -6.937 -0.066 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +Ca 1.605e-002 + Ca+2 1.048e-002 5.126e-003 -1.980 -2.290 -0.310 + CaSO4 5.573e-003 5.627e-003 -2.254 -2.250 0.004 + CaOH+ 8.881e-009 7.360e-009 -8.052 -8.133 -0.082 + CaHSO4+ 5.267e-009 4.365e-009 -8.278 -8.360 -0.082 +H(0) 1.601e-037 + H2 8.007e-038 8.085e-038 -37.097 -37.092 0.004 +O(0) 1.673e-015 + O2 8.367e-016 8.448e-016 -15.077 -15.073 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -112.532 -112.618 -0.086 + H2S 0.000e+000 0.000e+000 -112.736 -112.732 0.004 + S-2 0.000e+000 0.000e+000 -117.993 -118.311 -0.317 +S(6) 1.605e-002 + SO4-2 1.048e-002 5.026e-003 -1.980 -2.299 -0.319 + CaSO4 5.573e-003 5.627e-003 -2.254 -2.250 0.004 + HSO4- 8.546e-008 7.082e-008 -7.068 -7.150 -0.082 + CaHSO4+ 5.267e-009 4.365e-009 -8.278 -8.360 -0.082 ------------------------------Saturation indices------------------------------- @@ -973,9 +984,9 @@ S(6) 1.605e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.90 -37.09 -3.19 H2 H2O(g) -1.26 -0.00 1.26 H2O - H2S(g) -111.62 -112.73 -1.11 H2S + H2S(g) -111.63 -112.73 -1.11 H2S O2(g) -12.12 -15.07 -2.96 O2 - Sulfur -83.48 -78.83 4.66 S + Sulfur -83.49 -78.83 4.66 S Reaction step 12. @@ -989,73 +1000,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.17 -4.59 -4.42 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 +Anhydrite -0.17 -4.59 -4.42 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.59 -4.59 1.000e+000 1.984e+000 9.845e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.608e-02 1.551e-02 - S 1.608e-02 1.551e-02 + Ca 1.608e-002 1.551e-002 + S 1.608e-002 1.551e-002 ----------------------------Description of solution---------------------------- pH = 6.925 Charge balance - pe = 9.949 Adjusted to redox equilibrium + pe = 9.948 Adjusted to redox equilibrium Specific Conductance (uS/cm, 36 oC) = 2719 Density (g/cm3) = 0.99588 Activity of water = 1.000 - Ionic strength = 4.189e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.189e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 36.00 - Electrical balance (eq) = -1.043e-10 + Electrical balance (eq) = -1.053e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.070745e+02 - Total O = 5.359925e+01 + Iterations = 17 + Total H = 1.070745e+002 + Total O = 5.359925e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.253e-07 1.848e-07 -6.647 -6.733 -0.086 - H+ 1.384e-07 1.189e-07 -6.859 -6.925 -0.066 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -Ca 1.608e-02 - Ca+2 1.047e-02 5.118e-03 -1.980 -2.291 -0.311 - CaSO4 5.603e-03 5.657e-03 -2.252 -2.247 0.004 - CaOH+ 8.622e-09 7.143e-09 -8.064 -8.146 -0.082 - CaHSO4+ 5.530e-09 4.582e-09 -8.257 -8.339 -0.082 -H(0) 2.255e-37 - H2 1.127e-37 1.138e-37 -36.948 -36.944 0.004 -O(0) 1.689e-15 - O2 8.443e-16 8.525e-16 -15.074 -15.069 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.048 -112.134 -0.086 - H2S 0.000e+00 0.000e+00 -112.250 -112.246 0.004 - S-2 0.000e+00 0.000e+00 -117.493 -117.811 -0.318 -S(6) 1.608e-02 - SO4-2 1.047e-02 5.018e-03 -1.980 -2.300 -0.320 - CaSO4 5.603e-03 5.657e-03 -2.252 -2.247 0.004 - HSO4- 8.988e-08 7.446e-08 -7.046 -7.128 -0.082 - CaHSO4+ 5.530e-09 4.582e-09 -8.257 -8.339 -0.082 + OH- 2.253e-007 1.848e-007 -6.647 -6.733 -0.086 + H+ 1.384e-007 1.189e-007 -6.859 -6.925 -0.066 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +Ca 1.608e-002 + Ca+2 1.047e-002 5.118e-003 -1.980 -2.291 -0.311 + CaSO4 5.603e-003 5.657e-003 -2.252 -2.247 0.004 + CaOH+ 8.622e-009 7.143e-009 -8.064 -8.146 -0.082 + CaHSO4+ 5.530e-009 4.582e-009 -8.257 -8.339 -0.082 +H(0) 2.261e-037 + H2 1.130e-037 1.141e-037 -36.947 -36.943 0.004 +O(0) 1.680e-015 + O2 8.401e-016 8.483e-016 -15.076 -15.071 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -112.043 -112.129 -0.086 + H2S 0.000e+000 0.000e+000 -112.246 -112.241 0.004 + S-2 0.000e+000 0.000e+000 -117.489 -117.807 -0.318 +S(6) 1.608e-002 + SO4-2 1.047e-002 5.018e-003 -1.980 -2.300 -0.320 + CaSO4 5.603e-003 5.657e-003 -2.252 -2.247 0.004 + HSO4- 8.988e-008 7.446e-008 -7.046 -7.128 -0.082 + CaHSO4+ 5.530e-009 4.582e-009 -8.257 -8.339 -0.082 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(309 K, 1 atm) Anhydrite -0.17 -4.59 -4.42 CaSO4 - Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.75 -36.94 -3.20 H2 H2O(g) -1.24 -0.00 1.24 H2O - H2S(g) -111.13 -112.25 -1.12 H2S + H2S(g) -111.13 -112.24 -1.12 H2S O2(g) -12.11 -15.07 -2.96 O2 - Sulfur -83.13 -78.50 4.63 S + Sulfur -83.13 -78.49 4.63 S Reaction step 13. @@ -1069,15 +1080,15 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.16 -4.59 -4.43 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 +Anhydrite -0.16 -4.59 -4.43 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.59 -4.59 1.000e+000 1.984e+000 9.845e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.610e-02 1.553e-02 - S 1.610e-02 1.553e-02 + Ca 1.610e-002 1.553e-002 + S 1.610e-002 1.553e-002 ----------------------------Description of solution---------------------------- @@ -1086,55 +1097,55 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 Specific Conductance (uS/cm, 37 oC) = 2769 Density (g/cm3) = 0.99552 Activity of water = 1.000 - Ionic strength = 4.186e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.186e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 37.00 - Electrical balance (eq) = -1.047e-10 + Electrical balance (eq) = -1.048e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070745e+02 - Total O = 5.359938e+01 + Iterations = 19 + Total H = 1.070745e+002 + Total O = 5.359938e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.344e-07 1.922e-07 -6.630 -6.716 -0.086 - H+ 1.423e-07 1.222e-07 -6.847 -6.913 -0.066 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -Ca 1.610e-02 - Ca+2 1.047e-02 5.109e-03 -1.980 -2.292 -0.311 - CaSO4 5.632e-03 5.686e-03 -2.249 -2.245 0.004 - CaOH+ 8.373e-09 6.934e-09 -8.077 -8.159 -0.082 - CaHSO4+ 5.804e-09 4.807e-09 -8.236 -8.318 -0.082 -H(0) 3.199e-37 - H2 1.600e-37 1.615e-37 -36.796 -36.792 0.004 -O(0) 1.671e-15 - O2 8.354e-16 8.435e-16 -15.078 -15.074 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.550 -111.636 -0.086 - H2S 0.000e+00 0.000e+00 -111.750 -111.746 0.004 - S-2 0.000e+00 0.000e+00 -116.979 -117.298 -0.318 -S(6) 1.610e-02 - SO4-2 1.047e-02 5.009e-03 -1.980 -2.300 -0.320 - CaSO4 5.632e-03 5.686e-03 -2.249 -2.245 0.004 - HSO4- 9.450e-08 7.827e-08 -7.025 -7.106 -0.082 - CaHSO4+ 5.804e-09 4.807e-09 -8.236 -8.318 -0.082 + OH- 2.344e-007 1.922e-007 -6.630 -6.716 -0.086 + H+ 1.423e-007 1.222e-007 -6.847 -6.913 -0.066 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +Ca 1.610e-002 + Ca+2 1.047e-002 5.109e-003 -1.980 -2.292 -0.311 + CaSO4 5.632e-003 5.686e-003 -2.249 -2.245 0.004 + CaOH+ 8.373e-009 6.934e-009 -8.077 -8.159 -0.082 + CaHSO4+ 5.804e-009 4.807e-009 -8.236 -8.318 -0.082 +H(0) 3.197e-037 + H2 1.599e-037 1.614e-037 -36.796 -36.792 0.004 +O(0) 1.673e-015 + O2 8.364e-016 8.445e-016 -15.078 -15.073 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -111.551 -111.637 -0.086 + H2S 0.000e+000 0.000e+000 -111.751 -111.747 0.004 + S-2 0.000e+000 0.000e+000 -116.980 -117.299 -0.318 +S(6) 1.610e-002 + SO4-2 1.047e-002 5.009e-003 -1.980 -2.300 -0.320 + CaSO4 5.632e-003 5.686e-003 -2.249 -2.245 0.004 + HSO4- 9.450e-008 7.827e-008 -7.025 -7.106 -0.082 + CaHSO4+ 5.804e-009 4.807e-009 -8.236 -8.318 -0.082 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(310 K, 1 atm) Anhydrite -0.16 -4.59 -4.43 CaSO4 - Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.59 -36.79 -3.20 H2 H2O(g) -1.21 -0.00 1.21 H2O H2S(g) -110.62 -111.75 -1.13 H2S - O2(g) -12.11 -15.07 -2.97 O2 + O2(g) -12.10 -15.07 -2.97 O2 Sulfur -82.77 -78.15 4.61 S @@ -1149,73 +1160,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.15 -4.59 -4.44 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.59 -4.59 1.000e+00 1.984e+00 9.845e-01 +Anhydrite -0.15 -4.59 -4.44 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.59 -4.59 1.000e+000 1.984e+000 9.845e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.612e-02 1.554e-02 - S 1.612e-02 1.554e-02 + Ca 1.612e-002 1.554e-002 + S 1.612e-002 1.554e-002 ----------------------------Description of solution---------------------------- pH = 6.901 Charge balance - pe = 9.820 Adjusted to redox equilibrium + pe = 9.819 Adjusted to redox equilibrium Specific Conductance (uS/cm, 38 oC) = 2820 Density (g/cm3) = 0.99516 Activity of water = 1.000 - Ionic strength = 4.183e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.183e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 38.00 - Electrical balance (eq) = -1.052e-10 + Electrical balance (eq) = -1.056e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070746e+02 - Total O = 5.359949e+01 + Iterations = 20 + Total H = 1.070746e+002 + Total O = 5.359949e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.438e-07 1.999e-07 -6.613 -6.699 -0.086 - H+ 1.464e-07 1.256e-07 -6.835 -6.901 -0.066 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -Ca 1.612e-02 - Ca+2 1.046e-02 5.099e-03 -1.981 -2.293 -0.312 - CaSO4 5.659e-03 5.714e-03 -2.247 -2.243 0.004 - CaOH+ 8.132e-09 6.733e-09 -8.090 -8.172 -0.082 - CaHSO4+ 6.089e-09 5.042e-09 -8.215 -8.297 -0.082 -H(0) 4.483e-37 - H2 2.242e-37 2.263e-37 -36.649 -36.645 0.004 -O(0) 1.687e-15 - O2 8.435e-16 8.517e-16 -15.074 -15.070 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.072 -111.159 -0.086 - H2S 0.000e+00 0.000e+00 -111.271 -111.267 0.004 - S-2 0.000e+00 0.000e+00 -116.486 -116.805 -0.319 -S(6) 1.612e-02 - SO4-2 1.046e-02 4.999e-03 -1.981 -2.301 -0.321 - CaSO4 5.659e-03 5.714e-03 -2.247 -2.243 0.004 - HSO4- 9.933e-08 8.224e-08 -7.003 -7.085 -0.082 - CaHSO4+ 6.089e-09 5.042e-09 -8.215 -8.297 -0.082 + OH- 2.438e-007 1.999e-007 -6.613 -6.699 -0.086 + H+ 1.464e-007 1.256e-007 -6.835 -6.901 -0.066 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +Ca 1.612e-002 + Ca+2 1.046e-002 5.099e-003 -1.981 -2.293 -0.312 + CaSO4 5.659e-003 5.714e-003 -2.247 -2.243 0.004 + CaOH+ 8.132e-009 6.733e-009 -8.090 -8.172 -0.082 + CaHSO4+ 6.089e-009 5.042e-009 -8.215 -8.297 -0.082 +H(0) 4.499e-037 + H2 2.249e-037 2.271e-037 -36.648 -36.644 0.004 +O(0) 1.675e-015 + O2 8.376e-016 8.457e-016 -15.077 -15.073 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -111.066 -111.152 -0.086 + H2S 0.000e+000 0.000e+000 -111.265 -111.261 0.004 + S-2 0.000e+000 0.000e+000 -116.480 -116.799 -0.319 +S(6) 1.612e-002 + SO4-2 1.046e-002 4.999e-003 -1.981 -2.301 -0.321 + CaSO4 5.659e-003 5.714e-003 -2.247 -2.243 0.004 + HSO4- 9.933e-008 8.224e-008 -7.003 -7.085 -0.082 + CaHSO4+ 6.089e-009 5.042e-009 -8.215 -8.297 -0.082 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(311 K, 1 atm) Anhydrite -0.15 -4.59 -4.44 CaSO4 - Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.44 -36.65 -3.20 H2 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -33.44 -36.64 -3.20 H2 H2O(g) -1.19 -0.00 1.19 H2O - H2S(g) -110.13 -111.27 -1.14 H2S + H2S(g) -110.12 -111.26 -1.14 H2S O2(g) -12.10 -15.07 -2.97 O2 - Sulfur -82.42 -77.83 4.59 S + Sulfur -82.41 -77.82 4.59 S Reaction step 15. @@ -1229,61 +1240,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.15 -4.60 -4.45 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.15 -4.60 -4.45 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.60 -4.60 1.000e+000 1.984e+000 9.844e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.613e-02 1.556e-02 - S 1.613e-02 1.556e-02 + Ca 1.613e-002 1.556e-002 + S 1.613e-002 1.556e-002 ----------------------------Description of solution---------------------------- pH = 6.889 Charge balance - pe = 9.769 Adjusted to redox equilibrium + pe = 9.756 Adjusted to redox equilibrium Specific Conductance (uS/cm, 39 oC) = 2871 Density (g/cm3) = 0.99479 Activity of water = 1.000 - Ionic strength = 4.179e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.179e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 39.00 - Electrical balance (eq) = -1.031e-10 + Electrical balance (eq) = -1.056e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070747e+02 - Total O = 5.359958e+01 + Iterations = 18 + Total H = 1.070747e+002 + Total O = 5.359958e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.534e-07 2.077e-07 -6.596 -6.683 -0.086 - H+ 1.504e-07 1.291e-07 -6.823 -6.889 -0.066 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -Ca 1.613e-02 - Ca+2 1.045e-02 5.089e-03 -1.981 -2.293 -0.312 - CaSO4 5.684e-03 5.739e-03 -2.245 -2.241 0.004 - CaOH+ 7.899e-09 6.538e-09 -8.102 -8.185 -0.082 - CaHSO4+ 6.386e-09 5.286e-09 -8.195 -8.277 -0.082 -H(0) 5.933e-37 - H2 2.967e-37 2.995e-37 -36.528 -36.524 0.004 -O(0) 1.901e-15 - O2 9.507e-16 9.599e-16 -15.022 -15.018 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.694 -110.780 -0.086 - H2S 0.000e+00 0.000e+00 -110.891 -110.887 0.004 - S-2 0.000e+00 0.000e+00 -116.092 -116.411 -0.319 -S(6) 1.613e-02 - SO4-2 1.045e-02 4.989e-03 -1.981 -2.302 -0.321 - CaSO4 5.684e-03 5.739e-03 -2.245 -2.241 0.004 - HSO4- 1.044e-07 8.640e-08 -6.981 -7.064 -0.082 - CaHSO4+ 6.386e-09 5.286e-09 -8.195 -8.277 -0.082 + OH- 2.534e-007 2.077e-007 -6.596 -6.683 -0.086 + H+ 1.504e-007 1.291e-007 -6.823 -6.889 -0.066 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +Ca 1.613e-002 + Ca+2 1.045e-002 5.089e-003 -1.981 -2.293 -0.312 + CaSO4 5.684e-003 5.739e-003 -2.245 -2.241 0.004 + CaOH+ 7.899e-009 6.538e-009 -8.102 -8.185 -0.082 + CaHSO4+ 6.386e-009 5.286e-009 -8.195 -8.277 -0.082 +H(0) 6.301e-037 + H2 3.150e-037 3.181e-037 -36.502 -36.497 0.004 +O(0) 1.686e-015 + O2 8.430e-016 8.512e-016 -15.074 -15.070 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -110.589 -110.676 -0.086 + H2S 0.000e+000 0.000e+000 -110.787 -110.782 0.004 + S-2 0.000e+000 0.000e+000 -115.988 -116.307 -0.319 +S(6) 1.613e-002 + SO4-2 1.045e-002 4.989e-003 -1.981 -2.302 -0.321 + CaSO4 5.684e-003 5.739e-003 -2.245 -2.241 0.004 + HSO4- 1.044e-007 8.640e-008 -6.981 -7.064 -0.082 + CaHSO4+ 6.386e-009 5.286e-009 -8.195 -8.277 -0.082 ------------------------------Saturation indices------------------------------- @@ -1291,11 +1302,11 @@ S(6) 1.613e-02 Anhydrite -0.15 -4.60 -4.45 CaSO4 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.32 -36.52 -3.21 H2 + H2(g) -33.29 -36.50 -3.21 H2 H2O(g) -1.16 -0.00 1.16 H2O - H2S(g) -109.74 -110.89 -1.15 H2S - O2(g) -12.04 -15.02 -2.98 O2 - Sulfur -82.14 -77.57 4.57 S + H2S(g) -109.64 -110.78 -1.15 H2S + O2(g) -12.09 -15.07 -2.98 O2 + Sulfur -82.06 -77.49 4.57 S Reaction step 16. @@ -1309,61 +1320,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.14 -4.60 -4.46 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.14 -4.60 -4.46 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.60 -4.60 1.000e+000 1.984e+000 9.844e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.614e-02 1.557e-02 - S 1.614e-02 1.557e-02 + Ca 1.614e-002 1.557e-002 + S 1.614e-002 1.557e-002 ----------------------------Description of solution---------------------------- pH = 6.877 Charge balance - pe = 9.692 Adjusted to redox equilibrium + pe = 9.694 Adjusted to redox equilibrium Specific Conductance (uS/cm, 40 oC) = 2921 Density (g/cm3) = 0.99441 Activity of water = 1.000 - Ionic strength = 4.174e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.174e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 40.00 - Electrical balance (eq) = -1.037e-10 + Electrical balance (eq) = -1.037e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 - Total H = 1.070747e+02 - Total O = 5.359965e+01 + Total H = 1.070747e+002 + Total O = 5.359965e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.634e-07 2.158e-07 -6.579 -6.666 -0.086 - H+ 1.546e-07 1.326e-07 -6.811 -6.877 -0.067 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -Ca 1.614e-02 - Ca+2 1.044e-02 5.078e-03 -1.981 -2.294 -0.313 - CaSO4 5.708e-03 5.764e-03 -2.243 -2.239 0.004 - CaOH+ 7.675e-09 6.351e-09 -8.115 -8.197 -0.082 - CaHSO4+ 6.694e-09 5.539e-09 -8.174 -8.257 -0.082 -H(0) 8.832e-37 - H2 4.416e-37 4.459e-37 -36.355 -36.351 0.004 -O(0) 1.687e-15 - O2 8.433e-16 8.515e-16 -15.074 -15.070 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.111 -110.197 -0.086 - H2S 0.000e+00 0.000e+00 -110.306 -110.302 0.004 - S-2 0.000e+00 0.000e+00 -115.493 -115.813 -0.320 -S(6) 1.614e-02 - SO4-2 1.044e-02 4.979e-03 -1.981 -2.303 -0.321 - CaSO4 5.708e-03 5.764e-03 -2.243 -2.239 0.004 - HSO4- 1.097e-07 9.073e-08 -6.960 -7.042 -0.082 - CaHSO4+ 6.694e-09 5.539e-09 -8.174 -8.257 -0.082 + OH- 2.634e-007 2.158e-007 -6.579 -6.666 -0.086 + H+ 1.546e-007 1.326e-007 -6.811 -6.877 -0.067 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +Ca 1.614e-002 + Ca+2 1.044e-002 5.078e-003 -1.981 -2.294 -0.313 + CaSO4 5.708e-003 5.764e-003 -2.243 -2.239 0.004 + CaOH+ 7.675e-009 6.351e-009 -8.115 -8.197 -0.082 + CaHSO4+ 6.694e-009 5.539e-009 -8.174 -8.257 -0.082 +H(0) 8.757e-037 + H2 4.379e-037 4.421e-037 -36.359 -36.354 0.004 +O(0) 1.716e-015 + O2 8.578e-016 8.661e-016 -15.067 -15.062 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -110.125 -110.212 -0.086 + H2S 0.000e+000 0.000e+000 -110.321 -110.316 0.004 + S-2 0.000e+000 0.000e+000 -115.508 -115.828 -0.320 +S(6) 1.614e-002 + SO4-2 1.044e-002 4.979e-003 -1.981 -2.303 -0.321 + CaSO4 5.708e-003 5.764e-003 -2.243 -2.239 0.004 + HSO4- 1.097e-007 9.073e-008 -6.960 -7.042 -0.082 + CaHSO4+ 6.694e-009 5.539e-009 -8.174 -8.257 -0.082 ------------------------------Saturation indices------------------------------- @@ -1373,9 +1384,9 @@ S(6) 1.614e-02 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -33.14 -36.35 -3.21 H2 H2O(g) -1.14 -0.00 1.14 H2O - H2S(g) -109.14 -110.30 -1.16 H2S - O2(g) -12.09 -15.07 -2.98 O2 - Sulfur -81.71 -77.16 4.55 S + H2S(g) -109.16 -110.32 -1.16 H2S + O2(g) -12.08 -15.06 -2.98 O2 + Sulfur -81.72 -77.17 4.55 S Reaction step 17. @@ -1389,73 +1400,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.13 -4.60 -4.47 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.13 -4.60 -4.47 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.60 -4.60 1.000e+000 1.984e+000 9.844e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.615e-02 1.558e-02 - S 1.615e-02 1.558e-02 + Ca 1.615e-002 1.558e-002 + S 1.615e-002 1.558e-002 ----------------------------Description of solution---------------------------- pH = 6.866 Charge balance - pe = 9.628 Adjusted to redox equilibrium + pe = 9.630 Adjusted to redox equilibrium Specific Conductance (uS/cm, 41 oC) = 2971 Density (g/cm3) = 0.99403 Activity of water = 1.000 - Ionic strength = 4.169e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.169e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 41.00 - Electrical balance (eq) = -1.067e-10 + Electrical balance (eq) = -1.066e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070748e+02 - Total O = 5.359970e+01 + Iterations = 19 + Total H = 1.070748e+002 + Total O = 5.359970e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.736e-07 2.241e-07 -6.563 -6.649 -0.087 - H+ 1.588e-07 1.362e-07 -6.799 -6.866 -0.067 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -Ca 1.615e-02 - Ca+2 1.042e-02 5.066e-03 -1.982 -2.295 -0.313 - CaSO4 5.731e-03 5.786e-03 -2.242 -2.238 0.004 - CaOH+ 7.458e-09 6.170e-09 -8.127 -8.210 -0.082 - CaHSO4+ 7.014e-09 5.802e-09 -8.154 -8.236 -0.082 -H(0) 1.239e-36 - H2 6.197e-37 6.257e-37 -36.208 -36.204 0.004 -O(0) 1.676e-15 - O2 8.382e-16 8.463e-16 -15.077 -15.072 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.629 -109.716 -0.087 - H2S 0.000e+00 0.000e+00 -109.823 -109.818 0.004 - S-2 0.000e+00 0.000e+00 -114.996 -115.316 -0.320 -S(6) 1.615e-02 - SO4-2 1.042e-02 4.967e-03 -1.982 -2.304 -0.322 - CaSO4 5.731e-03 5.786e-03 -2.242 -2.238 0.004 - HSO4- 1.152e-07 9.526e-08 -6.939 -7.021 -0.082 - CaHSO4+ 7.014e-09 5.802e-09 -8.154 -8.236 -0.082 + OH- 2.736e-007 2.241e-007 -6.563 -6.649 -0.087 + H+ 1.588e-007 1.362e-007 -6.799 -6.866 -0.067 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +Ca 1.615e-002 + Ca+2 1.042e-002 5.066e-003 -1.982 -2.295 -0.313 + CaSO4 5.731e-003 5.786e-003 -2.242 -2.238 0.004 + CaOH+ 7.458e-009 6.170e-009 -8.127 -8.210 -0.082 + CaHSO4+ 7.014e-009 5.802e-009 -8.154 -8.236 -0.082 +H(0) 1.228e-036 + H2 6.142e-037 6.201e-037 -36.212 -36.208 0.004 +O(0) 1.707e-015 + O2 8.533e-016 8.616e-016 -15.069 -15.065 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -109.645 -109.731 -0.087 + H2S 0.000e+000 0.000e+000 -109.838 -109.834 0.004 + S-2 0.000e+000 0.000e+000 -115.012 -115.332 -0.320 +S(6) 1.615e-002 + SO4-2 1.042e-002 4.967e-003 -1.982 -2.304 -0.322 + CaSO4 5.731e-003 5.786e-003 -2.242 -2.238 0.004 + HSO4- 1.152e-007 9.526e-008 -6.939 -7.021 -0.082 + CaHSO4+ 7.014e-009 5.802e-009 -8.154 -8.236 -0.082 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(314 K, 1 atm) Anhydrite -0.13 -4.60 -4.47 CaSO4 - Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -32.99 -36.20 -3.22 H2 + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -32.99 -36.21 -3.22 H2 H2O(g) -1.12 -0.00 1.12 H2O - H2S(g) -108.65 -109.82 -1.17 H2S - O2(g) -12.08 -15.07 -2.99 O2 - Sulfur -81.36 -76.83 4.53 S + H2S(g) -108.67 -109.83 -1.17 H2S + O2(g) -12.08 -15.06 -2.99 O2 + Sulfur -81.37 -76.84 4.53 S Reaction step 18. @@ -1469,61 +1480,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.13 -4.60 -4.47 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.13 -4.60 -4.47 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.60 -4.60 1.000e+000 1.984e+000 9.844e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.616e-02 1.559e-02 - S 1.616e-02 1.559e-02 + Ca 1.616e-002 1.559e-002 + S 1.616e-002 1.559e-002 ----------------------------Description of solution---------------------------- pH = 6.854 Charge balance - pe = 9.566 Adjusted to redox equilibrium + pe = 9.565 Adjusted to redox equilibrium Specific Conductance (uS/cm, 42 oC) = 3021 Density (g/cm3) = 0.99364 Activity of water = 1.000 - Ionic strength = 4.164e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.164e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 42.00 - Electrical balance (eq) = -1.049e-10 + Electrical balance (eq) = -1.049e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 - Total H = 1.070748e+02 - Total O = 5.359974e+01 + Total H = 1.070748e+002 + Total O = 5.359974e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.842e-07 2.327e-07 -6.546 -6.633 -0.087 - H+ 1.631e-07 1.398e-07 -6.788 -6.854 -0.067 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -Ca 1.616e-02 - Ca+2 1.041e-02 5.054e-03 -1.983 -2.296 -0.314 - CaSO4 5.752e-03 5.808e-03 -2.240 -2.236 0.004 - CaHSO4+ 7.346e-09 6.075e-09 -8.134 -8.216 -0.082 - CaOH+ 7.249e-09 5.995e-09 -8.140 -8.222 -0.082 -H(0) 1.724e-36 - H2 8.622e-37 8.705e-37 -36.064 -36.060 0.004 -O(0) 1.688e-15 - O2 8.439e-16 8.520e-16 -15.074 -15.070 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.162 -109.249 -0.087 - H2S 0.000e+00 0.000e+00 -109.354 -109.349 0.004 - S-2 0.000e+00 0.000e+00 -114.514 -114.834 -0.321 -S(6) 1.616e-02 - SO4-2 1.041e-02 4.956e-03 -1.983 -2.305 -0.322 - CaSO4 5.752e-03 5.808e-03 -2.240 -2.236 0.004 - HSO4- 1.209e-07 9.998e-08 -6.918 -7.000 -0.082 - CaHSO4+ 7.346e-09 6.075e-09 -8.134 -8.216 -0.082 + OH- 2.842e-007 2.327e-007 -6.546 -6.633 -0.087 + H+ 1.631e-007 1.398e-007 -6.788 -6.854 -0.067 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +Ca 1.616e-002 + Ca+2 1.041e-002 5.054e-003 -1.983 -2.296 -0.314 + CaSO4 5.752e-003 5.808e-003 -2.240 -2.236 0.004 + CaHSO4+ 7.346e-009 6.075e-009 -8.134 -8.216 -0.082 + CaOH+ 7.249e-009 5.995e-009 -8.140 -8.222 -0.082 +H(0) 1.736e-036 + H2 8.680e-037 8.764e-037 -36.061 -36.057 0.004 +O(0) 1.665e-015 + O2 8.326e-016 8.407e-016 -15.080 -15.075 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -109.151 -109.237 -0.087 + H2S 0.000e+000 0.000e+000 -109.342 -109.338 0.004 + S-2 0.000e+000 0.000e+000 -114.502 -114.823 -0.321 +S(6) 1.616e-002 + SO4-2 1.041e-002 4.956e-003 -1.983 -2.305 -0.322 + CaSO4 5.752e-003 5.808e-003 -2.240 -2.236 0.004 + HSO4- 1.209e-007 9.998e-008 -6.918 -7.000 -0.082 + CaHSO4+ 7.346e-009 6.075e-009 -8.134 -8.216 -0.082 ------------------------------Saturation indices------------------------------- @@ -1533,9 +1544,9 @@ S(6) 1.616e-02 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -32.84 -36.06 -3.22 H2 H2O(g) -1.09 -0.00 1.09 H2O - H2S(g) -108.17 -109.35 -1.18 H2S - O2(g) -12.07 -15.07 -2.99 O2 - Sulfur -81.02 -76.51 4.51 S + H2S(g) -108.16 -109.34 -1.18 H2S + O2(g) -12.08 -15.08 -2.99 O2 + Sulfur -81.01 -76.50 4.51 S Reaction step 19. @@ -1549,73 +1560,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.12 -4.60 -4.48 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.60 -4.60 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.12 -4.60 -4.48 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.60 -4.60 1.000e+000 1.984e+000 9.844e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.616e-02 1.559e-02 - S 1.616e-02 1.559e-02 + Ca 1.616e-002 1.559e-002 + S 1.616e-002 1.559e-002 ----------------------------Description of solution---------------------------- pH = 6.843 Charge balance - pe = 9.504 Adjusted to redox equilibrium + pe = 9.503 Adjusted to redox equilibrium Specific Conductance (uS/cm, 43 oC) = 3071 Density (g/cm3) = 0.99324 Activity of water = 1.000 - Ionic strength = 4.157e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.157e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 43.00 - Electrical balance (eq) = -1.072e-10 + Electrical balance (eq) = -1.072e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.070748e+02 - Total O = 5.359977e+01 + Total H = 1.070748e+002 + Total O = 5.359977e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.950e-07 2.416e-07 -6.530 -6.617 -0.087 - H+ 1.674e-07 1.435e-07 -6.776 -6.843 -0.067 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -Ca 1.616e-02 - Ca+2 1.039e-02 5.042e-03 -1.983 -2.297 -0.314 - CaSO4 5.772e-03 5.827e-03 -2.239 -2.235 0.004 - CaHSO4+ 7.691e-09 6.359e-09 -8.114 -8.197 -0.083 - CaOH+ 7.048e-09 5.827e-09 -8.152 -8.235 -0.083 -H(0) 2.395e-36 - H2 1.197e-36 1.209e-36 -35.922 -35.918 0.004 -O(0) 1.698e-15 - O2 8.491e-16 8.572e-16 -15.071 -15.067 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.698 -108.785 -0.087 - H2S 0.000e+00 0.000e+00 -108.887 -108.883 0.004 - S-2 0.000e+00 0.000e+00 -114.034 -114.355 -0.321 -S(6) 1.616e-02 - SO4-2 1.039e-02 4.944e-03 -1.983 -2.306 -0.323 - CaSO4 5.772e-03 5.827e-03 -2.239 -2.235 0.004 - HSO4- 1.269e-07 1.049e-07 -6.897 -6.979 -0.083 - CaHSO4+ 7.691e-09 6.359e-09 -8.114 -8.197 -0.083 + OH- 2.950e-007 2.416e-007 -6.530 -6.617 -0.087 + H+ 1.674e-007 1.435e-007 -6.776 -6.843 -0.067 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +Ca 1.616e-002 + Ca+2 1.039e-002 5.042e-003 -1.983 -2.297 -0.314 + CaSO4 5.772e-003 5.827e-003 -2.239 -2.235 0.004 + CaHSO4+ 7.691e-009 6.359e-009 -8.114 -8.197 -0.083 + CaOH+ 7.048e-009 5.827e-009 -8.152 -8.235 -0.083 +H(0) 2.405e-036 + H2 1.202e-036 1.214e-036 -35.920 -35.916 0.004 +O(0) 1.684e-015 + O2 8.420e-016 8.501e-016 -15.075 -15.071 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -108.691 -108.778 -0.087 + H2S 0.000e+000 0.000e+000 -108.880 -108.876 0.004 + S-2 0.000e+000 0.000e+000 -114.026 -114.347 -0.321 +S(6) 1.616e-002 + SO4-2 1.039e-002 4.944e-003 -1.983 -2.306 -0.323 + CaSO4 5.772e-003 5.827e-003 -2.239 -2.235 0.004 + HSO4- 1.269e-007 1.049e-007 -6.897 -6.979 -0.083 + CaHSO4+ 7.691e-009 6.359e-009 -8.114 -8.197 -0.083 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(316 K, 1 atm) Anhydrite -0.12 -4.60 -4.48 CaSO4 - Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -32.69 -35.92 -3.22 H2 H2O(g) -1.07 -0.00 1.07 H2O - H2S(g) -107.70 -108.88 -1.19 H2S + H2S(g) -107.69 -108.88 -1.19 H2S O2(g) -12.07 -15.07 -3.00 O2 - Sulfur -80.67 -76.19 4.49 S + Sulfur -80.67 -76.18 4.49 S Reaction step 20. @@ -1629,73 +1640,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.11 -4.61 -4.49 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.11 -4.61 -4.49 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.61 -4.61 1.000e+000 1.984e+000 9.844e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.617e-02 1.559e-02 - S 1.617e-02 1.559e-02 + Ca 1.617e-002 1.559e-002 + S 1.617e-002 1.559e-002 ----------------------------Description of solution---------------------------- pH = 6.832 Charge balance - pe = 9.442 Adjusted to redox equilibrium + pe = 9.440 Adjusted to redox equilibrium Specific Conductance (uS/cm, 44 oC) = 3120 Density (g/cm3) = 0.99283 Activity of water = 1.000 - Ionic strength = 4.150e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.150e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 44.00 - Electrical balance (eq) = -1.062e-10 + Electrical balance (eq) = -1.062e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 - Total H = 1.070748e+02 - Total O = 5.359977e+01 + Total H = 1.070748e+002 + Total O = 5.359977e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 3.062e-07 2.506e-07 -6.514 -6.601 -0.087 - H+ 1.718e-07 1.473e-07 -6.765 -6.832 -0.067 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -Ca 1.617e-02 - Ca+2 1.038e-02 5.028e-03 -1.984 -2.299 -0.315 - CaSO4 5.790e-03 5.845e-03 -2.237 -2.233 0.004 - CaHSO4+ 8.049e-09 6.653e-09 -8.094 -8.177 -0.083 - CaOH+ 6.853e-09 5.665e-09 -8.164 -8.247 -0.083 -H(0) 3.322e-36 - H2 1.661e-36 1.677e-36 -35.780 -35.775 0.004 -O(0) 1.705e-15 - O2 8.527e-16 8.609e-16 -15.069 -15.065 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.235 -108.322 -0.087 - H2S 0.000e+00 0.000e+00 -108.422 -108.418 0.004 - S-2 0.000e+00 0.000e+00 -113.555 -113.877 -0.321 -S(6) 1.617e-02 - SO4-2 1.038e-02 4.931e-03 -1.984 -2.307 -0.323 - CaSO4 5.790e-03 5.845e-03 -2.237 -2.233 0.004 - HSO4- 1.331e-07 1.100e-07 -6.876 -6.958 -0.083 - CaHSO4+ 8.049e-09 6.653e-09 -8.094 -8.177 -0.083 + OH- 3.062e-007 2.506e-007 -6.514 -6.601 -0.087 + H+ 1.718e-007 1.473e-007 -6.765 -6.832 -0.067 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +Ca 1.617e-002 + Ca+2 1.038e-002 5.028e-003 -1.984 -2.299 -0.315 + CaSO4 5.790e-003 5.845e-003 -2.237 -2.233 0.004 + CaHSO4+ 8.049e-009 6.653e-009 -8.094 -8.177 -0.083 + CaOH+ 6.853e-009 5.665e-009 -8.164 -8.247 -0.083 +H(0) 3.354e-036 + H2 1.677e-036 1.693e-036 -35.775 -35.771 0.004 +O(0) 1.673e-015 + O2 8.366e-016 8.446e-016 -15.078 -15.073 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -108.218 -108.305 -0.087 + H2S 0.000e+000 0.000e+000 -108.405 -108.401 0.004 + S-2 0.000e+000 0.000e+000 -113.539 -113.860 -0.321 +S(6) 1.617e-002 + SO4-2 1.038e-002 4.931e-003 -1.984 -2.307 -0.323 + CaSO4 5.790e-003 5.845e-003 -2.237 -2.233 0.004 + HSO4- 1.331e-007 1.100e-007 -6.876 -6.958 -0.083 + CaHSO4+ 8.049e-009 6.653e-009 -8.094 -8.177 -0.083 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(317 K, 1 atm) Anhydrite -0.11 -4.61 -4.49 CaSO4 - Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.55 -35.78 -3.23 H2 + Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + H2(g) -32.54 -35.77 -3.23 H2 H2O(g) -1.05 -0.00 1.05 H2O - H2S(g) -107.22 -108.42 -1.20 H2S - O2(g) -12.06 -15.07 -3.00 O2 - Sulfur -80.33 -75.87 4.46 S + H2S(g) -107.20 -108.40 -1.20 H2S + O2(g) -12.07 -15.07 -3.00 O2 + Sulfur -80.32 -75.86 4.46 S Reaction step 21. @@ -1709,15 +1720,15 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.11 -4.61 -4.50 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.11 -4.61 -4.50 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.61 -4.61 1.000e+000 1.984e+000 9.844e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.616e-02 1.559e-02 - S 1.616e-02 1.559e-02 + Ca 1.616e-002 1.559e-002 + S 1.616e-002 1.559e-002 ----------------------------Description of solution---------------------------- @@ -1726,44 +1737,44 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 Specific Conductance (uS/cm, 45 oC) = 3170 Density (g/cm3) = 0.99242 Activity of water = 1.000 - Ionic strength = 4.143e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.143e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 45.00 - Electrical balance (eq) = -1.068e-10 + Electrical balance (eq) = -1.074e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070748e+02 - Total O = 5.359976e+01 + Iterations = 18 + Total H = 1.070748e+002 + Total O = 5.359976e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 3.177e-07 2.600e-07 -6.498 -6.585 -0.087 - H+ 1.762e-07 1.510e-07 -6.754 -6.821 -0.067 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -Ca 1.616e-02 - Ca+2 1.036e-02 5.015e-03 -1.985 -2.300 -0.315 - CaSO4 5.806e-03 5.862e-03 -2.236 -2.232 0.004 - CaHSO4+ 8.419e-09 6.957e-09 -8.075 -8.158 -0.083 - CaOH+ 6.666e-09 5.508e-09 -8.176 -8.259 -0.083 -H(0) 4.653e-36 - H2 2.327e-36 2.349e-36 -35.633 -35.629 0.004 -O(0) 1.673e-15 - O2 8.366e-16 8.446e-16 -15.078 -15.073 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.755 -107.842 -0.087 - H2S 0.000e+00 0.000e+00 -107.939 -107.935 0.004 - S-2 0.000e+00 0.000e+00 -113.060 -113.381 -0.322 -S(6) 1.616e-02 - SO4-2 1.036e-02 4.918e-03 -1.985 -2.308 -0.323 - CaSO4 5.806e-03 5.862e-03 -2.236 -2.232 0.004 - HSO4- 1.396e-07 1.154e-07 -6.855 -6.938 -0.083 - CaHSO4+ 8.419e-09 6.957e-09 -8.075 -8.158 -0.083 + OH- 3.177e-007 2.600e-007 -6.498 -6.585 -0.087 + H+ 1.762e-007 1.510e-007 -6.754 -6.821 -0.067 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +Ca 1.616e-002 + Ca+2 1.036e-002 5.015e-003 -1.985 -2.300 -0.315 + CaSO4 5.806e-003 5.862e-003 -2.236 -2.232 0.004 + CaHSO4+ 8.419e-009 6.957e-009 -8.075 -8.158 -0.083 + CaOH+ 6.666e-009 5.508e-009 -8.176 -8.259 -0.083 +H(0) 4.666e-036 + H2 2.333e-036 2.355e-036 -35.632 -35.628 0.004 +O(0) 1.664e-015 + O2 8.320e-016 8.400e-016 -15.080 -15.076 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -107.750 -107.837 -0.087 + H2S 0.000e+000 0.000e+000 -107.935 -107.931 0.004 + S-2 0.000e+000 0.000e+000 -113.055 -113.377 -0.322 +S(6) 1.616e-002 + SO4-2 1.036e-002 4.918e-003 -1.985 -2.308 -0.323 + CaSO4 5.806e-003 5.862e-003 -2.236 -2.232 0.004 + HSO4- 1.396e-007 1.154e-007 -6.855 -6.938 -0.083 + CaHSO4+ 8.419e-009 6.957e-009 -8.075 -8.158 -0.083 ------------------------------Saturation indices------------------------------- @@ -1773,9 +1784,9 @@ S(6) 1.616e-02 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.40 -35.63 -3.23 H2 H2O(g) -1.03 -0.00 1.03 H2O - H2S(g) -106.73 -107.94 -1.21 H2S - O2(g) -12.06 -15.07 -3.01 O2 - Sulfur -79.98 -75.54 4.44 S + H2S(g) -106.72 -107.93 -1.21 H2S + O2(g) -12.07 -15.08 -3.01 O2 + Sulfur -79.98 -75.53 4.44 S Reaction step 22. @@ -1789,61 +1800,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.10 -4.61 -4.51 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.10 -4.61 -4.51 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.61 -4.61 1.000e+000 1.984e+000 9.844e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.616e-02 1.559e-02 - S 1.616e-02 1.559e-02 + Ca 1.616e-002 1.559e-002 + S 1.616e-002 1.559e-002 ----------------------------Description of solution---------------------------- pH = 6.810 Charge balance - pe = 9.316 Adjusted to redox equilibrium + pe = 9.317 Adjusted to redox equilibrium Specific Conductance (uS/cm, 46 oC) = 3219 Density (g/cm3) = 0.99200 Activity of water = 1.000 - Ionic strength = 4.135e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.135e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 46.00 - Electrical balance (eq) = -1.073e-10 + Electrical balance (eq) = -1.077e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070748e+02 - Total O = 5.359973e+01 + Iterations = 17 + Total H = 1.070748e+002 + Total O = 5.359973e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 3.296e-07 2.696e-07 -6.482 -6.569 -0.087 - H+ 1.807e-07 1.549e-07 -6.743 -6.810 -0.067 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -Ca 1.616e-02 - Ca+2 1.034e-02 5.001e-03 -1.986 -2.301 -0.315 - CaSO4 5.821e-03 5.877e-03 -2.235 -2.231 0.004 - CaHSO4+ 8.804e-09 7.273e-09 -8.055 -8.138 -0.083 - CaOH+ 6.484e-09 5.357e-09 -8.188 -8.271 -0.083 -H(0) 6.455e-36 - H2 3.227e-36 3.258e-36 -35.491 -35.487 0.004 -O(0) 1.667e-15 - O2 8.333e-16 8.412e-16 -15.079 -15.075 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.291 -107.378 -0.087 - H2S 0.000e+00 0.000e+00 -107.473 -107.469 0.004 - S-2 0.000e+00 0.000e+00 -112.580 -112.902 -0.322 -S(6) 1.616e-02 - SO4-2 1.034e-02 4.904e-03 -1.986 -2.309 -0.324 - CaSO4 5.821e-03 5.877e-03 -2.235 -2.231 0.004 - HSO4- 1.464e-07 1.210e-07 -6.834 -6.917 -0.083 - CaHSO4+ 8.804e-09 7.273e-09 -8.055 -8.138 -0.083 + OH- 3.296e-007 2.696e-007 -6.482 -6.569 -0.087 + H+ 1.807e-007 1.549e-007 -6.743 -6.810 -0.067 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +Ca 1.616e-002 + Ca+2 1.034e-002 5.001e-003 -1.986 -2.301 -0.315 + CaSO4 5.821e-003 5.877e-003 -2.235 -2.231 0.004 + CaHSO4+ 8.804e-009 7.273e-009 -8.055 -8.138 -0.083 + CaOH+ 6.484e-009 5.357e-009 -8.188 -8.271 -0.083 +H(0) 6.438e-036 + H2 3.219e-036 3.250e-036 -35.492 -35.488 0.004 +O(0) 1.675e-015 + O2 8.375e-016 8.455e-016 -15.077 -15.073 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -107.295 -107.382 -0.087 + H2S 0.000e+000 0.000e+000 -107.478 -107.473 0.004 + S-2 0.000e+000 0.000e+000 -112.585 -112.907 -0.322 +S(6) 1.616e-002 + SO4-2 1.034e-002 4.904e-003 -1.986 -2.309 -0.324 + CaSO4 5.821e-003 5.877e-003 -2.235 -2.231 0.004 + HSO4- 1.464e-007 1.210e-007 -6.834 -6.917 -0.083 + CaHSO4+ 8.804e-009 7.273e-009 -8.055 -8.138 -0.083 ------------------------------Saturation indices------------------------------- @@ -1853,8 +1864,8 @@ S(6) 1.616e-02 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.25 -35.49 -3.23 H2 H2O(g) -1.00 -0.00 1.00 H2O - H2S(g) -106.25 -107.47 -1.22 H2S - O2(g) -12.06 -15.08 -3.01 O2 + H2S(g) -106.26 -107.47 -1.22 H2S + O2(g) -12.06 -15.07 -3.01 O2 Sulfur -79.64 -75.22 4.42 S @@ -1869,73 +1880,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.09 -4.61 -4.52 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.61 -4.61 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.09 -4.61 -4.52 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.61 -4.61 1.000e+000 1.984e+000 9.844e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.615e-02 1.558e-02 - S 1.615e-02 1.558e-02 + Ca 1.615e-002 1.558e-002 + S 1.615e-002 1.558e-002 ----------------------------Description of solution---------------------------- pH = 6.799 Charge balance - pe = 9.255 Adjusted to redox equilibrium + pe = 9.257 Adjusted to redox equilibrium Specific Conductance (uS/cm, 47 oC) = 3268 Density (g/cm3) = 0.99157 Activity of water = 1.000 - Ionic strength = 4.127e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.127e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 47.00 - Electrical balance (eq) = -1.079e-10 + Electrical balance (eq) = -1.078e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070747e+02 - Total O = 5.359969e+01 + Iterations = 23 + Total H = 1.070747e+002 + Total O = 5.359969e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 3.417e-07 2.795e-07 -6.466 -6.554 -0.087 - H+ 1.852e-07 1.587e-07 -6.732 -6.799 -0.067 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.615e-02 - Ca+2 1.032e-02 4.986e-03 -1.986 -2.302 -0.316 - CaSO4 5.835e-03 5.891e-03 -2.234 -2.230 0.004 - CaHSO4+ 9.202e-09 7.600e-09 -8.036 -8.119 -0.083 - CaOH+ 6.310e-09 5.211e-09 -8.200 -8.283 -0.083 -H(0) 8.901e-36 - H2 4.450e-36 4.493e-36 -35.352 -35.347 0.004 -O(0) 1.673e-15 - O2 8.366e-16 8.445e-16 -15.078 -15.073 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -106.837 -106.924 -0.087 - H2S 0.000e+00 0.000e+00 -107.017 -107.013 0.004 - S-2 0.000e+00 0.000e+00 -112.111 -112.433 -0.323 -S(6) 1.615e-02 - SO4-2 1.032e-02 4.890e-03 -1.986 -2.311 -0.324 - CaSO4 5.835e-03 5.891e-03 -2.234 -2.230 0.004 - HSO4- 1.535e-07 1.268e-07 -6.814 -6.897 -0.083 - CaHSO4+ 9.202e-09 7.600e-09 -8.036 -8.119 -0.083 + OH- 3.417e-007 2.795e-007 -6.466 -6.554 -0.087 + H+ 1.852e-007 1.587e-007 -6.732 -6.799 -0.067 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.615e-002 + Ca+2 1.032e-002 4.986e-003 -1.986 -2.302 -0.316 + CaSO4 5.835e-003 5.891e-003 -2.234 -2.230 0.004 + CaHSO4+ 9.202e-009 7.600e-009 -8.036 -8.119 -0.083 + CaOH+ 6.310e-009 5.211e-009 -8.200 -8.283 -0.083 +H(0) 8.825e-036 + H2 4.413e-036 4.455e-036 -35.355 -35.351 0.004 +O(0) 1.702e-015 + O2 8.509e-016 8.590e-016 -15.070 -15.066 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -106.852 -106.939 -0.087 + H2S 0.000e+000 0.000e+000 -107.031 -107.027 0.004 + S-2 0.000e+000 0.000e+000 -112.125 -112.448 -0.323 +S(6) 1.615e-002 + SO4-2 1.032e-002 4.890e-003 -1.986 -2.311 -0.324 + CaSO4 5.835e-003 5.891e-003 -2.234 -2.230 0.004 + HSO4- 1.535e-007 1.268e-007 -6.814 -6.897 -0.083 + CaHSO4+ 9.202e-009 7.600e-009 -8.036 -8.119 -0.083 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(320 K, 1 atm) Anhydrite -0.09 -4.61 -4.52 CaSO4 - Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O + Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.11 -35.35 -3.24 H2 H2O(g) -0.98 -0.00 0.98 H2O - H2S(g) -105.79 -107.01 -1.23 H2S - O2(g) -12.06 -15.07 -3.02 O2 - Sulfur -79.31 -74.90 4.40 S + H2S(g) -105.80 -107.03 -1.23 H2S + O2(g) -12.05 -15.07 -3.02 O2 + Sulfur -79.32 -74.91 4.40 S Reaction step 24. @@ -1949,15 +1960,15 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.08 -4.62 -4.53 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.08 -4.62 -4.53 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.62 -4.62 1.000e+000 1.984e+000 9.844e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.614e-02 1.557e-02 - S 1.614e-02 1.557e-02 + Ca 1.614e-002 1.557e-002 + S 1.614e-002 1.557e-002 ----------------------------Description of solution---------------------------- @@ -1966,51 +1977,51 @@ Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 Specific Conductance (uS/cm, 48 oC) = 3316 Density (g/cm3) = 0.99114 Activity of water = 1.000 - Ionic strength = 4.118e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.118e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 48.00 - Electrical balance (eq) = -1.079e-10 + Electrical balance (eq) = -1.079e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.070747e+02 - Total O = 5.359963e+01 + Iterations = 27 + Total H = 1.070747e+002 + Total O = 5.359963e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 3.543e-07 2.897e-07 -6.451 -6.538 -0.087 - H+ 1.898e-07 1.626e-07 -6.722 -6.789 -0.067 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.614e-02 - Ca+2 1.029e-02 4.971e-03 -1.987 -2.304 -0.316 - CaSO4 5.847e-03 5.903e-03 -2.233 -2.229 0.004 - CaHSO4+ 9.614e-09 7.938e-09 -8.017 -8.100 -0.083 - CaOH+ 6.141e-09 5.070e-09 -8.212 -8.295 -0.083 -H(0) 1.228e-35 - H2 6.140e-36 6.199e-36 -35.212 -35.208 0.004 -O(0) 1.671e-15 - O2 8.355e-16 8.435e-16 -15.078 -15.074 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -106.381 -106.468 -0.087 - H2S 0.000e+00 0.000e+00 -106.559 -106.554 0.004 - S-2 0.000e+00 0.000e+00 -111.640 -111.963 -0.323 -S(6) 1.614e-02 - SO4-2 1.029e-02 4.875e-03 -1.987 -2.312 -0.325 - CaSO4 5.847e-03 5.903e-03 -2.233 -2.229 0.004 - HSO4- 1.609e-07 1.328e-07 -6.794 -6.877 -0.083 - CaHSO4+ 9.614e-09 7.938e-09 -8.017 -8.100 -0.083 + OH- 3.543e-007 2.897e-007 -6.451 -6.538 -0.087 + H+ 1.898e-007 1.626e-007 -6.722 -6.789 -0.067 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.614e-002 + Ca+2 1.029e-002 4.971e-003 -1.987 -2.304 -0.316 + CaSO4 5.847e-003 5.903e-003 -2.233 -2.229 0.004 + CaHSO4+ 9.614e-009 7.938e-009 -8.017 -8.100 -0.083 + CaOH+ 6.141e-009 5.070e-009 -8.212 -8.295 -0.083 +H(0) 1.228e-035 + H2 6.138e-036 6.197e-036 -35.212 -35.208 0.004 +O(0) 1.672e-015 + O2 8.360e-016 8.440e-016 -15.078 -15.074 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -106.382 -106.469 -0.087 + H2S 0.000e+000 0.000e+000 -106.559 -106.555 0.004 + S-2 0.000e+000 0.000e+000 -111.640 -111.963 -0.323 +S(6) 1.614e-002 + SO4-2 1.029e-002 4.875e-003 -1.987 -2.312 -0.325 + CaSO4 5.847e-003 5.903e-003 -2.233 -2.229 0.004 + HSO4- 1.609e-007 1.328e-007 -6.794 -6.877 -0.083 + CaHSO4+ 9.614e-009 7.938e-009 -8.017 -8.100 -0.083 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(321 K, 1 atm) Anhydrite -0.08 -4.62 -4.53 CaSO4 - Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O + Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O H2(g) -31.97 -35.21 -3.24 H2 H2O(g) -0.96 -0.00 0.96 H2O H2S(g) -105.32 -106.55 -1.24 H2S @@ -2029,61 +2040,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.08 -4.62 -4.54 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.844e-01 +Anhydrite -0.08 -4.62 -4.54 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.62 -4.62 1.000e+000 1.984e+000 9.844e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.613e-02 1.556e-02 - S 1.613e-02 1.556e-02 + Ca 1.613e-002 1.556e-002 + S 1.613e-002 1.556e-002 ----------------------------Description of solution---------------------------- pH = 6.778 Charge balance - pe = 9.134 Adjusted to redox equilibrium + pe = 9.141 Adjusted to redox equilibrium Specific Conductance (uS/cm, 49 oC) = 3364 Density (g/cm3) = 0.99070 Activity of water = 1.000 - Ionic strength = 4.108e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.108e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 49.00 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070747e+02 - Total O = 5.359956e+01 + Iterations = 18 + Total H = 1.070747e+002 + Total O = 5.359956e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 3.672e-07 3.002e-07 -6.435 -6.523 -0.087 - H+ 1.945e-07 1.666e-07 -6.711 -6.778 -0.067 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.613e-02 - Ca+2 1.027e-02 4.956e-03 -1.988 -2.305 -0.317 - CaSO4 5.858e-03 5.914e-03 -2.232 -2.228 0.004 - CaHSO4+ 1.004e-08 8.288e-09 -7.998 -8.082 -0.083 - CaOH+ 5.978e-09 4.935e-09 -8.223 -8.307 -0.083 -H(0) 1.686e-35 - H2 8.432e-36 8.512e-36 -35.074 -35.070 0.004 -O(0) 1.678e-15 - O2 8.391e-16 8.471e-16 -15.076 -15.072 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.933 -106.021 -0.087 - H2S 0.000e+00 0.000e+00 -106.108 -106.104 0.004 - S-2 0.000e+00 0.000e+00 -111.176 -111.500 -0.323 -S(6) 1.613e-02 - SO4-2 1.027e-02 4.860e-03 -1.988 -2.313 -0.325 - CaSO4 5.858e-03 5.914e-03 -2.232 -2.228 0.004 - HSO4- 1.685e-07 1.391e-07 -6.773 -6.857 -0.083 - CaHSO4+ 1.004e-08 8.288e-09 -7.998 -8.082 -0.083 + OH- 3.672e-007 3.002e-007 -6.435 -6.523 -0.087 + H+ 1.945e-007 1.666e-007 -6.711 -6.778 -0.067 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.613e-002 + Ca+2 1.027e-002 4.956e-003 -1.988 -2.305 -0.317 + CaSO4 5.858e-003 5.914e-003 -2.232 -2.228 0.004 + CaHSO4+ 1.004e-008 8.288e-009 -7.998 -8.082 -0.083 + CaOH+ 5.978e-009 4.935e-009 -8.223 -8.307 -0.083 +H(0) 1.629e-035 + H2 8.144e-036 8.221e-036 -35.089 -35.085 0.004 +O(0) 1.799e-015 + O2 8.995e-016 9.080e-016 -15.046 -15.042 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -105.994 -106.081 -0.087 + H2S 0.000e+000 0.000e+000 -106.169 -106.164 0.004 + S-2 0.000e+000 0.000e+000 -111.237 -111.560 -0.323 +S(6) 1.613e-002 + SO4-2 1.027e-002 4.860e-003 -1.988 -2.313 -0.325 + CaSO4 5.858e-003 5.914e-003 -2.232 -2.228 0.004 + HSO4- 1.685e-007 1.391e-007 -6.773 -6.857 -0.083 + CaHSO4+ 1.004e-008 8.288e-009 -7.998 -8.082 -0.083 ------------------------------Saturation indices------------------------------- @@ -2091,11 +2102,11 @@ S(6) 1.613e-02 Anhydrite -0.08 -4.62 -4.54 CaSO4 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.82 -35.07 -3.25 H2 + H2(g) -31.84 -35.09 -3.25 H2 H2O(g) -0.94 -0.00 0.94 H2O - H2S(g) -104.86 -106.10 -1.25 H2S - O2(g) -12.05 -15.07 -3.03 O2 - Sulfur -78.64 -74.28 4.36 S + H2S(g) -104.92 -106.16 -1.25 H2S + O2(g) -12.02 -15.04 -3.03 O2 + Sulfur -78.69 -74.33 4.36 S Reaction step 26. @@ -2109,73 +2120,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.07 -4.62 -4.55 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 +Anhydrite -0.07 -4.62 -4.55 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.62 -4.62 1.000e+000 1.984e+000 9.845e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.611e-02 1.554e-02 - S 1.611e-02 1.554e-02 + Ca 1.611e-002 1.554e-002 + S 1.611e-002 1.554e-002 ----------------------------Description of solution---------------------------- pH = 6.768 Charge balance - pe = 9.071 Adjusted to redox equilibrium + pe = 8.983 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 3412 Density (g/cm3) = 0.99025 Activity of water = 1.000 - Ionic strength = 4.098e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.098e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 50.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 - Total H = 1.070746e+02 - Total O = 5.359947e+01 + Total H = 1.070746e+002 + Total O = 5.359947e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 3.805e-07 3.110e-07 -6.420 -6.507 -0.088 - H+ 1.992e-07 1.706e-07 -6.701 -6.768 -0.067 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.611e-02 - Ca+2 1.025e-02 4.940e-03 -1.989 -2.306 -0.317 - CaSO4 5.867e-03 5.923e-03 -2.232 -2.227 0.004 - CaHSO4+ 1.048e-08 8.650e-09 -7.980 -8.063 -0.083 - CaOH+ 5.820e-09 4.804e-09 -8.235 -8.318 -0.083 -H(0) 2.338e-35 - H2 1.169e-35 1.180e-35 -34.932 -34.928 0.004 -O(0) 1.647e-15 - O2 8.233e-16 8.311e-16 -15.084 -15.080 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.468 -105.556 -0.088 - H2S 0.000e+00 0.000e+00 -105.640 -105.636 0.004 - S-2 0.000e+00 0.000e+00 -110.696 -111.019 -0.324 -S(6) 1.611e-02 - SO4-2 1.025e-02 4.845e-03 -1.989 -2.315 -0.325 - CaSO4 5.867e-03 5.923e-03 -2.232 -2.227 0.004 - HSO4- 1.765e-07 1.457e-07 -6.753 -6.837 -0.083 - CaHSO4+ 1.048e-08 8.650e-09 -7.980 -8.063 -0.083 + OH- 3.805e-007 3.110e-007 -6.420 -6.507 -0.088 + H+ 1.992e-007 1.706e-007 -6.701 -6.768 -0.067 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.611e-002 + Ca+2 1.025e-002 4.940e-003 -1.989 -2.306 -0.317 + CaSO4 5.867e-003 5.923e-003 -2.232 -2.227 0.004 + CaHSO4+ 1.048e-008 8.650e-009 -7.980 -8.063 -0.083 + CaOH+ 5.820e-009 4.804e-009 -8.235 -8.318 -0.083 +H(0) 3.511e-035 + H2 1.755e-035 1.772e-035 -34.756 -34.752 0.004 +O(0) 7.303e-016 + O2 3.652e-016 3.686e-016 -15.438 -15.433 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -104.762 -104.849 -0.088 + H2S 0.000e+000 0.000e+000 -104.934 -104.930 0.004 + S-2 0.000e+000 0.000e+000 -109.990 -110.313 -0.324 +S(6) 1.611e-002 + SO4-2 1.025e-002 4.845e-003 -1.989 -2.315 -0.325 + CaSO4 5.867e-003 5.923e-003 -2.232 -2.227 0.004 + HSO4- 1.765e-007 1.457e-007 -6.753 -6.837 -0.083 + CaHSO4+ 1.048e-008 8.650e-009 -7.980 -8.063 -0.083 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 1 atm) Anhydrite -0.07 -4.62 -4.55 CaSO4 - Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.68 -34.93 -3.25 H2 + Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O + H2(g) -31.50 -34.75 -3.25 H2 H2O(g) -0.91 -0.00 0.91 H2O - H2S(g) -104.38 -105.64 -1.26 H2S - O2(g) -12.05 -15.08 -3.03 O2 - Sulfur -78.30 -73.96 4.34 S + H2S(g) -103.67 -104.93 -1.26 H2S + O2(g) -12.40 -15.43 -3.03 O2 + Sulfur -77.77 -73.43 4.34 S Reaction step 27. @@ -2189,73 +2200,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.06 -4.62 -4.56 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.62 -4.62 1.000e+00 1.984e+00 9.845e-01 +Anhydrite -0.06 -4.62 -4.56 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.62 -4.62 1.000e+000 1.984e+000 9.845e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.609e-02 1.552e-02 - S 1.609e-02 1.552e-02 + Ca 1.609e-002 1.552e-002 + S 1.609e-002 1.552e-002 ----------------------------Description of solution---------------------------- pH = 6.758 Charge balance - pe = 9.011 Adjusted to redox equilibrium + pe = 9.059 Adjusted to redox equilibrium Specific Conductance (uS/cm, 51 oC) = 3459 Density (g/cm3) = 0.98980 Activity of water = 1.000 - Ionic strength = 4.088e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.088e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 51.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 - Total H = 1.070745e+02 - Total O = 5.359936e+01 + Total H = 1.070745e+002 + Total O = 5.359936e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 3.941e-07 3.221e-07 -6.404 -6.492 -0.088 - H+ 2.039e-07 1.746e-07 -6.691 -6.758 -0.067 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.609e-02 - Ca+2 1.022e-02 4.923e-03 -1.991 -2.308 -0.317 - CaSO4 5.875e-03 5.930e-03 -2.231 -2.227 0.004 - CaHSO4+ 1.094e-08 9.025e-09 -7.961 -8.045 -0.083 - CaOH+ 5.668e-09 4.677e-09 -8.247 -8.330 -0.083 -H(0) 3.207e-35 - H2 1.604e-35 1.619e-35 -34.795 -34.791 0.004 -O(0) 1.645e-15 - O2 8.223e-16 8.300e-16 -15.085 -15.081 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.021 -105.109 -0.088 - H2S 0.000e+00 0.000e+00 -105.191 -105.187 0.004 - S-2 0.000e+00 0.000e+00 -110.234 -110.557 -0.324 -S(6) 1.609e-02 - SO4-2 1.022e-02 4.829e-03 -1.991 -2.316 -0.326 - CaSO4 5.875e-03 5.930e-03 -2.231 -2.227 0.004 - HSO4- 1.848e-07 1.525e-07 -6.733 -6.817 -0.083 - CaHSO4+ 1.094e-08 9.025e-09 -7.961 -8.045 -0.083 + OH- 3.941e-007 3.221e-007 -6.404 -6.492 -0.088 + H+ 2.039e-007 1.746e-007 -6.691 -6.758 -0.067 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.609e-002 + Ca+2 1.022e-002 4.923e-003 -1.991 -2.308 -0.317 + CaSO4 5.875e-003 5.930e-003 -2.231 -2.227 0.004 + CaHSO4+ 1.094e-008 9.025e-009 -7.961 -8.045 -0.083 + CaOH+ 5.668e-009 4.677e-009 -8.247 -8.330 -0.083 +H(0) 2.564e-035 + H2 1.282e-035 1.294e-035 -34.892 -34.888 0.004 +O(0) 2.573e-015 + O2 1.286e-015 1.299e-015 -14.891 -14.887 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -105.410 -105.498 -0.088 + H2S 0.000e+000 0.000e+000 -105.580 -105.576 0.004 + S-2 0.000e+000 0.000e+000 -110.622 -110.946 -0.324 +S(6) 1.609e-002 + SO4-2 1.022e-002 4.829e-003 -1.991 -2.316 -0.326 + CaSO4 5.875e-003 5.930e-003 -2.231 -2.227 0.004 + HSO4- 1.848e-007 1.525e-007 -6.733 -6.817 -0.083 + CaHSO4+ 1.094e-008 9.025e-009 -7.961 -8.045 -0.083 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(324 K, 1 atm) Anhydrite -0.06 -4.62 -4.56 CaSO4 - Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.54 -34.79 -3.25 H2 + Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O + H2(g) -31.63 -34.89 -3.25 H2 H2O(g) -0.89 -0.00 0.89 H2O - H2S(g) -103.92 -105.19 -1.27 H2S - O2(g) -12.05 -15.08 -3.03 O2 - Sulfur -77.97 -73.65 4.32 S + H2S(g) -104.31 -105.58 -1.27 H2S + O2(g) -11.85 -14.89 -3.03 O2 + Sulfur -78.26 -73.94 4.32 S Reaction step 28. @@ -2269,61 +2280,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.05 -4.63 -4.58 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.63 -4.63 1.000e+00 1.984e+00 9.845e-01 +Anhydrite -0.05 -4.63 -4.58 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.63 -4.63 1.000e+000 1.984e+000 9.845e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.607e-02 1.550e-02 - S 1.607e-02 1.550e-02 + Ca 1.607e-002 1.550e-002 + S 1.607e-002 1.550e-002 ----------------------------Description of solution---------------------------- pH = 6.748 Charge balance - pe = 8.953 Adjusted to redox equilibrium + pe = 8.954 Adjusted to redox equilibrium Specific Conductance (uS/cm, 52 oC) = 3506 Density (g/cm3) = 0.98935 Activity of water = 1.000 - Ionic strength = 4.077e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.077e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 52.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.070744e+02 - Total O = 5.359924e+01 + Total H = 1.070744e+002 + Total O = 5.359924e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 4.081e-07 3.335e-07 -6.389 -6.477 -0.088 - H+ 2.087e-07 1.787e-07 -6.680 -6.748 -0.067 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.607e-02 - Ca+2 1.019e-02 4.906e-03 -1.992 -2.309 -0.318 - CaSO4 5.881e-03 5.937e-03 -2.231 -2.226 0.004 - CaHSO4+ 1.141e-08 9.411e-09 -7.943 -8.026 -0.084 - CaOH+ 5.521e-09 4.555e-09 -8.258 -8.342 -0.084 -H(0) 4.345e-35 - H2 2.172e-35 2.193e-35 -34.663 -34.659 0.004 -O(0) 1.677e-15 - O2 8.386e-16 8.465e-16 -15.076 -15.072 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -104.595 -104.683 -0.088 - H2S 0.000e+00 0.000e+00 -104.762 -104.758 0.004 - S-2 0.000e+00 0.000e+00 -109.792 -110.117 -0.324 -S(6) 1.607e-02 - SO4-2 1.019e-02 4.813e-03 -1.992 -2.318 -0.326 - CaSO4 5.881e-03 5.937e-03 -2.231 -2.226 0.004 - HSO4- 1.934e-07 1.596e-07 -6.714 -6.797 -0.084 - CaHSO4+ 1.141e-08 9.411e-09 -7.943 -8.026 -0.084 + OH- 4.081e-007 3.335e-007 -6.389 -6.477 -0.088 + H+ 2.087e-007 1.787e-007 -6.680 -6.748 -0.067 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.607e-002 + Ca+2 1.019e-002 4.906e-003 -1.992 -2.309 -0.318 + CaSO4 5.881e-003 5.937e-003 -2.231 -2.226 0.004 + CaHSO4+ 1.141e-008 9.411e-009 -7.943 -8.026 -0.084 + CaOH+ 5.521e-009 4.555e-009 -8.258 -8.342 -0.084 +H(0) 4.335e-035 + H2 2.168e-035 2.188e-035 -34.664 -34.660 0.004 +O(0) 1.684e-015 + O2 8.422e-016 8.501e-016 -15.075 -15.071 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -104.599 -104.687 -0.088 + H2S 0.000e+000 0.000e+000 -104.766 -104.762 0.004 + S-2 0.000e+000 0.000e+000 -109.796 -110.120 -0.324 +S(6) 1.607e-002 + SO4-2 1.019e-002 4.813e-003 -1.992 -2.318 -0.326 + CaSO4 5.881e-003 5.937e-003 -2.231 -2.226 0.004 + HSO4- 1.934e-007 1.596e-007 -6.714 -6.797 -0.084 + CaHSO4+ 1.141e-008 9.411e-009 -7.943 -8.026 -0.084 ------------------------------Saturation indices------------------------------- @@ -2333,7 +2344,7 @@ S(6) 1.607e-02 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -31.40 -34.66 -3.26 H2 H2O(g) -0.87 -0.00 0.87 H2O - H2S(g) -103.48 -104.76 -1.28 H2S + H2S(g) -103.49 -104.76 -1.28 H2S O2(g) -12.03 -15.07 -3.04 O2 Sulfur -77.66 -73.36 4.30 S @@ -2349,15 +2360,15 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.04 -4.63 -4.59 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 +Anhydrite -0.04 -4.63 -4.59 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.63 -4.63 1.000e+000 1.985e+000 9.845e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.605e-02 1.548e-02 - S 1.605e-02 1.548e-02 + Ca 1.605e-002 1.548e-002 + S 1.605e-002 1.548e-002 ----------------------------Description of solution---------------------------- @@ -2366,55 +2377,55 @@ Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 Specific Conductance (uS/cm, 53 oC) = 3553 Density (g/cm3) = 0.98888 Activity of water = 1.000 - Ionic strength = 4.066e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.066e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 53.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070744e+02 - Total O = 5.359910e+01 + Iterations = 18 + Total H = 1.070744e+002 + Total O = 5.359910e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 4.225e-07 3.452e-07 -6.374 -6.462 -0.088 - H+ 2.136e-07 1.828e-07 -6.670 -6.738 -0.068 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.605e-02 - Ca+2 1.016e-02 4.889e-03 -1.993 -2.311 -0.318 - CaSO4 5.886e-03 5.942e-03 -2.230 -2.226 0.004 - CaHSO4+ 1.189e-08 9.811e-09 -7.925 -8.008 -0.084 - CaOH+ 5.379e-09 4.437e-09 -8.269 -8.353 -0.084 -H(0) 5.951e-35 - H2 2.975e-35 3.003e-35 -34.526 -34.522 0.004 -O(0) 1.667e-15 - O2 8.334e-16 8.412e-16 -15.079 -15.075 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -104.150 -104.238 -0.088 - H2S 0.000e+00 0.000e+00 -104.314 -104.310 0.004 - S-2 0.000e+00 0.000e+00 -109.332 -109.656 -0.325 -S(6) 1.605e-02 - SO4-2 1.016e-02 4.796e-03 -1.993 -2.319 -0.326 - CaSO4 5.886e-03 5.942e-03 -2.230 -2.226 0.004 - HSO4- 2.024e-07 1.669e-07 -6.694 -6.778 -0.084 - CaHSO4+ 1.189e-08 9.811e-09 -7.925 -8.008 -0.084 + OH- 4.225e-007 3.452e-007 -6.374 -6.462 -0.088 + H+ 2.136e-007 1.828e-007 -6.670 -6.738 -0.068 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.605e-002 + Ca+2 1.016e-002 4.889e-003 -1.993 -2.311 -0.318 + CaSO4 5.886e-003 5.942e-003 -2.230 -2.226 0.004 + CaHSO4+ 1.189e-008 9.811e-009 -7.925 -8.008 -0.084 + CaOH+ 5.379e-009 4.437e-009 -8.269 -8.353 -0.084 +H(0) 5.949e-035 + H2 2.975e-035 3.003e-035 -34.527 -34.522 0.004 +O(0) 1.668e-015 + O2 8.338e-016 8.416e-016 -15.079 -15.075 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -104.150 -104.238 -0.088 + H2S 0.000e+000 0.000e+000 -104.315 -104.311 0.004 + S-2 0.000e+000 0.000e+000 -109.332 -109.657 -0.325 +S(6) 1.605e-002 + SO4-2 1.016e-002 4.796e-003 -1.993 -2.319 -0.326 + CaSO4 5.886e-003 5.942e-003 -2.230 -2.226 0.004 + HSO4- 2.024e-007 1.669e-007 -6.694 -6.778 -0.084 + CaHSO4+ 1.189e-008 9.811e-009 -7.925 -8.008 -0.084 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(326 K, 1 atm) Anhydrite -0.04 -4.63 -4.59 CaSO4 - Gypsum -0.00 -4.63 -4.63 CaSO4:2H2O + Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -31.26 -34.52 -3.26 H2 H2O(g) -0.85 -0.00 0.85 H2O H2S(g) -103.03 -104.31 -1.28 H2S - O2(g) -12.03 -15.08 -3.04 O2 + O2(g) -12.03 -15.07 -3.04 O2 Sulfur -77.33 -73.05 4.28 S @@ -2429,61 +2440,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.03 -4.63 -4.60 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.845e-01 +Anhydrite -0.03 -4.63 -4.60 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.63 -4.63 1.000e+000 1.985e+000 9.845e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.602e-02 1.546e-02 - S 1.602e-02 1.546e-02 + Ca 1.602e-002 1.546e-002 + S 1.602e-002 1.546e-002 ----------------------------Description of solution---------------------------- pH = 6.728 Charge balance - pe = 8.832 Adjusted to redox equilibrium + pe = 8.833 Adjusted to redox equilibrium Specific Conductance (uS/cm, 54 oC) = 3599 Density (g/cm3) = 0.98842 Activity of water = 1.000 - Ionic strength = 4.054e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.054e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 54.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070743e+02 - Total O = 5.359895e+01 + Iterations = 16 + Total H = 1.070743e+002 + Total O = 5.359895e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 4.374e-07 3.573e-07 -6.359 -6.447 -0.088 - H+ 2.184e-07 1.869e-07 -6.661 -6.728 -0.068 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.602e-02 - Ca+2 1.013e-02 4.871e-03 -1.994 -2.312 -0.318 - CaSO4 5.890e-03 5.945e-03 -2.230 -2.226 0.004 - CaHSO4+ 1.240e-08 1.022e-08 -7.907 -7.990 -0.084 - CaOH+ 5.242e-09 4.323e-09 -8.280 -8.364 -0.084 -H(0) 8.169e-35 - H2 4.085e-35 4.123e-35 -34.389 -34.385 0.004 -O(0) 1.643e-15 - O2 8.213e-16 8.290e-16 -15.085 -15.081 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.700 -103.788 -0.088 - H2S 0.000e+00 0.000e+00 -103.861 -103.857 0.004 - S-2 0.000e+00 0.000e+00 -108.866 -109.191 -0.325 -S(6) 1.602e-02 - SO4-2 1.013e-02 4.779e-03 -1.994 -2.321 -0.327 - CaSO4 5.890e-03 5.945e-03 -2.230 -2.226 0.004 - HSO4- 2.117e-07 1.746e-07 -6.674 -6.758 -0.084 - CaHSO4+ 1.240e-08 1.022e-08 -7.907 -7.990 -0.084 + OH- 4.374e-007 3.573e-007 -6.359 -6.447 -0.088 + H+ 2.184e-007 1.869e-007 -6.661 -6.728 -0.068 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.602e-002 + Ca+2 1.013e-002 4.871e-003 -1.994 -2.312 -0.318 + CaSO4 5.890e-003 5.945e-003 -2.230 -2.226 0.004 + CaHSO4+ 1.240e-008 1.022e-008 -7.907 -7.990 -0.084 + CaOH+ 5.242e-009 4.323e-009 -8.280 -8.364 -0.084 +H(0) 8.110e-035 + H2 4.055e-035 4.093e-035 -34.392 -34.388 0.004 +O(0) 1.667e-015 + O2 8.333e-016 8.412e-016 -15.079 -15.075 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -103.713 -103.800 -0.088 + H2S 0.000e+000 0.000e+000 -103.874 -103.870 0.004 + S-2 0.000e+000 0.000e+000 -108.879 -109.204 -0.325 +S(6) 1.602e-002 + SO4-2 1.013e-002 4.779e-003 -1.994 -2.321 -0.327 + CaSO4 5.890e-003 5.945e-003 -2.230 -2.226 0.004 + HSO4- 2.117e-007 1.746e-007 -6.674 -6.758 -0.084 + CaHSO4+ 1.240e-008 1.022e-008 -7.907 -7.990 -0.084 ------------------------------Saturation indices------------------------------- @@ -2491,11 +2502,11 @@ S(6) 1.602e-02 Anhydrite -0.03 -4.63 -4.60 CaSO4 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -31.12 -34.38 -3.26 H2 + H2(g) -31.12 -34.39 -3.26 H2 H2O(g) -0.83 -0.00 0.83 H2O - H2S(g) -102.56 -103.86 -1.29 H2S - O2(g) -12.04 -15.08 -3.05 O2 - Sulfur -77.00 -72.74 4.26 S + H2S(g) -102.58 -103.87 -1.29 H2S + O2(g) -12.03 -15.08 -3.05 O2 + Sulfur -77.01 -72.75 4.26 S Reaction step 31. @@ -2509,61 +2520,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.03 -4.64 -4.61 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 +Anhydrite -0.03 -4.64 -4.61 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.64 -4.64 1.000e+000 1.985e+000 9.846e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.600e-02 1.543e-02 - S 1.600e-02 1.543e-02 + Ca 1.600e-002 1.543e-002 + S 1.600e-002 1.543e-002 ----------------------------Description of solution---------------------------- pH = 6.719 Charge balance - pe = 8.773 Adjusted to redox equilibrium + pe = 8.775 Adjusted to redox equilibrium Specific Conductance (uS/cm, 55 oC) = 3645 Density (g/cm3) = 0.98795 Activity of water = 1.000 - Ionic strength = 4.042e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.042e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 55.00 - Electrical balance (eq) = 1.602e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 - Total H = 1.070741e+02 - Total O = 5.359879e+01 + Electrical balance (eq) = -1.082e-010 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.070741e+002 + Total O = 5.359879e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 4.526e-07 3.697e-07 -6.344 -6.432 -0.088 - H+ 2.233e-07 1.911e-07 -6.651 -6.719 -0.068 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.600e-02 - Ca+2 1.010e-02 4.853e-03 -1.995 -2.314 -0.318 - CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 - CaHSO4+ 1.292e-08 1.065e-08 -7.889 -7.973 -0.084 - CaOH+ 5.110e-09 4.213e-09 -8.292 -8.375 -0.084 -H(0) 1.113e-34 - H2 5.563e-35 5.615e-35 -34.255 -34.251 0.004 -O(0) 1.639e-15 - O2 8.193e-16 8.269e-16 -15.087 -15.083 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.263 -103.351 -0.088 - H2S 0.000e+00 0.000e+00 -103.422 -103.418 0.004 - S-2 0.000e+00 0.000e+00 -108.415 -108.740 -0.325 -S(6) 1.600e-02 - SO4-2 1.010e-02 4.761e-03 -1.995 -2.322 -0.327 - CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 - HSO4- 2.214e-07 1.825e-07 -6.655 -6.739 -0.084 - CaHSO4+ 1.292e-08 1.065e-08 -7.889 -7.973 -0.084 + OH- 4.526e-007 3.697e-007 -6.344 -6.432 -0.088 + H+ 2.233e-007 1.911e-007 -6.651 -6.719 -0.068 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.600e-002 + Ca+2 1.010e-002 4.853e-003 -1.995 -2.314 -0.318 + CaSO4 5.892e-003 5.947e-003 -2.230 -2.226 0.004 + CaHSO4+ 1.292e-008 1.065e-008 -7.889 -7.973 -0.084 + CaOH+ 5.110e-009 4.213e-009 -8.292 -8.375 -0.084 +H(0) 1.103e-034 + H2 5.513e-035 5.565e-035 -34.259 -34.255 0.004 +O(0) 1.668e-015 + O2 8.342e-016 8.420e-016 -15.079 -15.075 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -103.279 -103.367 -0.088 + H2S 0.000e+000 0.000e+000 -103.438 -103.434 0.004 + S-2 0.000e+000 0.000e+000 -108.430 -108.755 -0.325 +S(6) 1.600e-002 + SO4-2 1.010e-002 4.761e-003 -1.995 -2.322 -0.327 + CaSO4 5.892e-003 5.947e-003 -2.230 -2.226 0.004 + HSO4- 2.214e-007 1.825e-007 -6.655 -6.739 -0.084 + CaHSO4+ 1.292e-008 1.065e-008 -7.889 -7.973 -0.084 ------------------------------Saturation indices------------------------------- @@ -2571,11 +2582,11 @@ S(6) 1.600e-02 Anhydrite -0.03 -4.64 -4.61 CaSO4 Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O - H2(g) -30.98 -34.25 -3.27 H2 + H2(g) -30.99 -34.25 -3.27 H2 H2O(g) -0.81 -0.00 0.80 H2O - H2S(g) -102.11 -103.42 -1.30 H2S - O2(g) -12.03 -15.08 -3.05 O2 - Sulfur -76.68 -72.44 4.25 S + H2S(g) -102.13 -103.43 -1.30 H2S + O2(g) -12.03 -15.07 -3.05 O2 + Sulfur -76.69 -72.45 4.25 S Reaction step 32. @@ -2589,61 +2600,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.02 -4.64 -4.62 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 +Anhydrite -0.02 -4.64 -4.62 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.64 -4.64 1.000e+000 1.985e+000 9.846e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.597e-02 1.540e-02 - S 1.597e-02 1.540e-02 + Ca 1.597e-002 1.540e-002 + S 1.597e-002 1.540e-002 ----------------------------Description of solution---------------------------- pH = 6.709 Charge balance - pe = 8.718 Adjusted to redox equilibrium + pe = 8.716 Adjusted to redox equilibrium Specific Conductance (uS/cm, 56 oC) = 3690 Density (g/cm3) = 0.98747 Activity of water = 1.000 - Ionic strength = 4.029e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.029e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 56.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070740e+02 - Total O = 5.359861e+01 + Iterations = 16 + Total H = 1.070740e+002 + Total O = 5.359861e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 4.683e-07 3.824e-07 -6.330 -6.417 -0.088 - H+ 2.283e-07 1.953e-07 -6.642 -6.709 -0.068 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.597e-02 - Ca+2 1.007e-02 4.835e-03 -1.997 -2.316 -0.319 - CaSO4 5.893e-03 5.948e-03 -2.230 -2.226 0.004 - CaHSO4+ 1.345e-08 1.109e-08 -7.871 -7.955 -0.084 - CaOH+ 4.982e-09 4.106e-09 -8.303 -8.387 -0.084 -H(0) 1.485e-34 - H2 7.427e-35 7.496e-35 -34.129 -34.125 0.004 -O(0) 1.695e-15 - O2 8.474e-16 8.553e-16 -15.072 -15.068 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.861 -102.949 -0.088 - H2S 0.000e+00 0.000e+00 -103.017 -103.013 0.004 - S-2 0.000e+00 0.000e+00 -107.997 -108.322 -0.325 -S(6) 1.597e-02 - SO4-2 1.007e-02 4.743e-03 -1.997 -2.324 -0.327 - CaSO4 5.893e-03 5.948e-03 -2.230 -2.226 0.004 - HSO4- 2.314e-07 1.907e-07 -6.636 -6.720 -0.084 - CaHSO4+ 1.345e-08 1.109e-08 -7.871 -7.955 -0.084 + OH- 4.683e-007 3.824e-007 -6.330 -6.417 -0.088 + H+ 2.283e-007 1.953e-007 -6.642 -6.709 -0.068 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.597e-002 + Ca+2 1.007e-002 4.835e-003 -1.997 -2.316 -0.319 + CaSO4 5.893e-003 5.948e-003 -2.230 -2.226 0.004 + CaHSO4+ 1.345e-008 1.109e-008 -7.871 -7.955 -0.084 + CaOH+ 4.982e-009 4.106e-009 -8.303 -8.387 -0.084 +H(0) 1.494e-034 + H2 7.471e-035 7.540e-035 -34.127 -34.123 0.004 +O(0) 1.675e-015 + O2 8.376e-016 8.454e-016 -15.077 -15.073 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -102.851 -102.939 -0.088 + H2S 0.000e+000 0.000e+000 -103.007 -103.003 0.004 + S-2 0.000e+000 0.000e+000 -107.987 -108.312 -0.325 +S(6) 1.597e-002 + SO4-2 1.007e-002 4.743e-003 -1.997 -2.324 -0.327 + CaSO4 5.893e-003 5.948e-003 -2.230 -2.226 0.004 + HSO4- 2.314e-007 1.907e-007 -6.636 -6.720 -0.084 + CaHSO4+ 1.345e-008 1.109e-008 -7.871 -7.955 -0.084 ------------------------------Saturation indices------------------------------- @@ -2651,11 +2662,11 @@ S(6) 1.597e-02 Anhydrite -0.02 -4.64 -4.62 CaSO4 Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O - H2(g) -30.85 -34.13 -3.27 H2 + H2(g) -30.85 -34.12 -3.27 H2 H2O(g) -0.78 -0.00 0.78 H2O - H2S(g) -101.70 -103.01 -1.31 H2S + H2S(g) -101.69 -103.00 -1.31 H2S O2(g) -12.02 -15.07 -3.05 O2 - Sulfur -76.39 -72.16 4.23 S + Sulfur -76.38 -72.15 4.23 S Reaction step 33. @@ -2669,73 +2680,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.846e-01 +Anhydrite -0.01 -4.64 -4.63 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.64 -4.64 1.000e+000 1.985e+000 9.846e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.593e-02 1.537e-02 - S 1.593e-02 1.537e-02 + Ca 1.593e-002 1.537e-002 + S 1.593e-002 1.537e-002 ----------------------------Description of solution---------------------------- pH = 6.700 Charge balance - pe = 8.704 Adjusted to redox equilibrium + pe = 8.657 Adjusted to redox equilibrium Specific Conductance (uS/cm, 57 oC) = 3735 Density (g/cm3) = 0.98699 Activity of water = 1.000 - Ionic strength = 4.016e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.122e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.016e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.122e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 57.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 - Total H = 1.070739e+02 - Total O = 5.359842e+01 + Total H = 1.070739e+002 + Total O = 5.359842e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 4.844e-07 3.955e-07 -6.315 -6.403 -0.088 - H+ 2.333e-07 1.995e-07 -6.632 -6.700 -0.068 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.593e-02 - Ca+2 1.004e-02 4.816e-03 -1.998 -2.317 -0.319 - CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 - CaHSO4+ 1.400e-08 1.154e-08 -7.854 -7.938 -0.084 - CaOH+ 4.858e-09 4.004e-09 -8.314 -8.398 -0.084 -H(0) 1.637e-34 - H2 8.184e-35 8.260e-35 -34.087 -34.083 0.004 -O(0) 2.564e-15 - O2 1.282e-15 1.294e-15 -14.892 -14.888 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.792 -102.880 -0.088 - H2S 0.000e+00 0.000e+00 -102.945 -102.941 0.004 - S-2 0.000e+00 0.000e+00 -107.912 -108.238 -0.326 -S(6) 1.593e-02 - SO4-2 1.004e-02 4.725e-03 -1.998 -2.326 -0.327 - CaSO4 5.892e-03 5.947e-03 -2.230 -2.226 0.004 - HSO4- 2.418e-07 1.993e-07 -6.616 -6.700 -0.084 - CaHSO4+ 1.400e-08 1.154e-08 -7.854 -7.938 -0.084 + OH- 4.844e-007 3.955e-007 -6.315 -6.403 -0.088 + H+ 2.333e-007 1.995e-007 -6.632 -6.700 -0.068 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.593e-002 + Ca+2 1.004e-002 4.816e-003 -1.998 -2.317 -0.319 + CaSO4 5.892e-003 5.947e-003 -2.230 -2.226 0.004 + CaHSO4+ 1.400e-008 1.154e-008 -7.854 -7.938 -0.084 + CaOH+ 4.858e-009 4.004e-009 -8.314 -8.398 -0.084 +H(0) 2.028e-034 + H2 1.014e-034 1.023e-034 -33.994 -33.990 0.004 +O(0) 1.670e-015 + O2 8.350e-016 8.428e-016 -15.078 -15.074 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -102.419 -102.507 -0.088 + H2S 0.000e+000 0.000e+000 -102.572 -102.568 0.004 + S-2 0.000e+000 0.000e+000 -107.540 -107.866 -0.326 +S(6) 1.593e-002 + SO4-2 1.004e-002 4.725e-003 -1.998 -2.326 -0.327 + CaSO4 5.892e-003 5.947e-003 -2.230 -2.226 0.004 + HSO4- 2.418e-007 1.993e-007 -6.616 -6.700 -0.084 + CaHSO4+ 1.400e-008 1.154e-008 -7.854 -7.938 -0.084 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(330 K, 1 atm) Anhydrite -0.01 -4.64 -4.63 CaSO4 - Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O - H2(g) -30.81 -34.08 -3.27 H2 + Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O + H2(g) -30.71 -33.99 -3.27 H2 H2O(g) -0.76 -0.00 0.76 H2O - H2S(g) -101.62 -102.94 -1.32 H2S - O2(g) -11.83 -14.89 -3.06 O2 - Sulfur -76.34 -72.13 4.21 S + H2S(g) -101.25 -102.57 -1.32 H2S + O2(g) -12.02 -15.07 -3.06 O2 + Sulfur -76.06 -71.85 4.21 S Reaction step 34. @@ -2749,61 +2760,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.65 -4.65 1.000e+00 1.984e+00 9.835e-01 -Gypsum -0.00 -4.65 -4.65 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.65 -4.65 1.000e+000 1.984e+000 9.835e-001 +Gypsum -0.00 -4.65 -4.65 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.588e-02 1.646e-02 - S 1.588e-02 1.646e-02 + Ca 1.588e-002 1.646e-002 + S 1.588e-002 1.646e-002 ----------------------------Description of solution---------------------------- pH = 6.691 Charge balance - pe = 8.590 Adjusted to redox equilibrium + pe = 8.638 Adjusted to redox equilibrium Specific Conductance (uS/cm, 58 oC) = 3778 Density (g/cm3) = 0.98651 Activity of water = 1.000 - Ionic strength = 4.000e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.000e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 58.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 - Total H = 1.150124e+02 - Total O = 5.757204e+01 + Total H = 1.150124e+002 + Total O = 5.757204e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 5.008e-07 4.089e-07 -6.300 -6.388 -0.088 - H+ 2.383e-07 2.038e-07 -6.623 -6.691 -0.068 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.588e-02 - Ca+2 1.000e-02 4.794e-03 -2.000 -2.319 -0.319 - CaSO4 5.884e-03 5.939e-03 -2.230 -2.226 0.004 - CaHSO4+ 1.456e-08 1.200e-08 -7.837 -7.921 -0.084 - CaOH+ 4.735e-09 3.902e-09 -8.325 -8.409 -0.084 -H(0) 2.868e-34 - H2 1.434e-34 1.447e-34 -33.844 -33.840 0.004 -O(0) 1.529e-15 - O2 7.643e-16 7.713e-16 -15.117 -15.113 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.916 -102.004 -0.088 - H2S 0.000e+00 0.000e+00 -102.066 -102.062 0.004 - S-2 0.000e+00 0.000e+00 -107.022 -107.348 -0.326 -S(6) 1.588e-02 - SO4-2 9.999e-03 4.704e-03 -2.000 -2.328 -0.327 - CaSO4 5.884e-03 5.939e-03 -2.230 -2.226 0.004 - HSO4- 2.526e-07 2.081e-07 -6.598 -6.682 -0.084 - CaHSO4+ 1.456e-08 1.200e-08 -7.837 -7.921 -0.084 + OH- 5.008e-007 4.089e-007 -6.300 -6.388 -0.088 + H+ 2.383e-007 2.038e-007 -6.623 -6.691 -0.068 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.588e-002 + Ca+2 1.000e-002 4.794e-003 -2.000 -2.319 -0.319 + CaSO4 5.884e-003 5.939e-003 -2.230 -2.226 0.004 + CaHSO4+ 1.456e-008 1.200e-008 -7.837 -7.921 -0.084 + CaOH+ 4.735e-009 3.902e-009 -8.325 -8.409 -0.084 +H(0) 2.296e-034 + H2 1.148e-034 1.159e-034 -33.940 -33.936 0.004 +O(0) 2.384e-015 + O2 1.192e-015 1.203e-015 -14.924 -14.920 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -102.302 -102.390 -0.088 + H2S 0.000e+000 0.000e+000 -102.452 -102.448 0.004 + S-2 0.000e+000 0.000e+000 -107.408 -107.734 -0.326 +S(6) 1.588e-002 + SO4-2 9.999e-003 4.704e-003 -2.000 -2.328 -0.327 + CaSO4 5.884e-003 5.939e-003 -2.230 -2.226 0.004 + HSO4- 2.526e-007 2.081e-007 -6.598 -6.682 -0.084 + CaHSO4+ 1.456e-008 1.200e-008 -7.837 -7.921 -0.084 ------------------------------Saturation indices------------------------------- @@ -2811,11 +2822,11 @@ S(6) 1.588e-02 Anhydrite 0.00 -4.65 -4.65 CaSO4 Gypsum -0.00 -4.65 -4.65 CaSO4:2H2O - H2(g) -30.56 -33.84 -3.28 H2 + H2(g) -30.66 -33.94 -3.28 H2 H2O(g) -0.74 -0.00 0.74 H2O - H2S(g) -100.73 -102.06 -1.33 H2S - O2(g) -12.05 -15.11 -3.06 O2 - Sulfur -75.69 -71.50 4.19 S + H2S(g) -101.12 -102.45 -1.33 H2S + O2(g) -11.86 -14.92 -3.06 O2 + Sulfur -75.98 -71.79 4.19 S Reaction step 35. @@ -2829,61 +2840,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.66 -4.66 1.000e+00 1.984e+00 9.839e-01 -Gypsum -0.01 -4.66 -4.65 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.66 -4.66 1.000e+000 1.984e+000 9.839e-001 +Gypsum -0.01 -4.66 -4.65 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.558e-02 1.614e-02 - S 1.558e-02 1.614e-02 + Ca 1.558e-002 1.614e-002 + S 1.558e-002 1.614e-002 ----------------------------Description of solution---------------------------- pH = 6.681 Charge balance - pe = 8.532 Adjusted to redox equilibrium + pe = 8.533 Adjusted to redox equilibrium Specific Conductance (uS/cm, 59 oC) = 3773 Density (g/cm3) = 0.98599 Activity of water = 1.000 - Ionic strength = 3.929e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.929e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 59.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.150124e+02 - Total O = 5.757079e+01 + Total H = 1.150124e+002 + Total O = 5.757079e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 5.158e-07 4.215e-07 -6.288 -6.375 -0.088 - H+ 2.438e-07 2.087e-07 -6.613 -6.681 -0.068 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.558e-02 - Ca+2 9.822e-03 4.724e-03 -2.008 -2.326 -0.318 - CaSO4 5.760e-03 5.812e-03 -2.240 -2.236 0.004 - CaHSO4+ 1.485e-08 1.225e-08 -7.828 -7.912 -0.084 - CaOH+ 4.554e-09 3.756e-09 -8.342 -8.425 -0.084 -H(0) 3.887e-34 - H2 1.944e-34 1.961e-34 -33.711 -33.707 0.004 -O(0) 1.517e-15 - O2 7.587e-16 7.656e-16 -15.120 -15.116 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.490 -101.578 -0.088 - H2S 0.000e+00 0.000e+00 -101.635 -101.631 0.004 - S-2 0.000e+00 0.000e+00 -106.583 -106.907 -0.324 -S(6) 1.558e-02 - SO4-2 9.822e-03 4.637e-03 -2.008 -2.334 -0.326 - CaSO4 5.760e-03 5.812e-03 -2.240 -2.236 0.004 - HSO4- 2.615e-07 2.157e-07 -6.582 -6.666 -0.084 - CaHSO4+ 1.485e-08 1.225e-08 -7.828 -7.912 -0.084 + OH- 5.158e-007 4.215e-007 -6.288 -6.375 -0.088 + H+ 2.438e-007 2.087e-007 -6.613 -6.681 -0.068 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.558e-002 + Ca+2 9.822e-003 4.724e-003 -2.008 -2.326 -0.318 + CaSO4 5.760e-003 5.812e-003 -2.240 -2.236 0.004 + CaHSO4+ 1.485e-008 1.225e-008 -7.828 -7.912 -0.084 + CaOH+ 4.554e-009 3.756e-009 -8.342 -8.425 -0.084 +H(0) 3.865e-034 + H2 1.933e-034 1.950e-034 -33.714 -33.710 0.004 +O(0) 1.535e-015 + O2 7.674e-016 7.744e-016 -15.115 -15.111 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -101.500 -101.588 -0.088 + H2S 0.000e+000 0.000e+000 -101.645 -101.641 0.004 + S-2 0.000e+000 0.000e+000 -106.593 -106.917 -0.324 +S(6) 1.558e-002 + SO4-2 9.822e-003 4.637e-003 -2.008 -2.334 -0.326 + CaSO4 5.760e-003 5.812e-003 -2.240 -2.236 0.004 + HSO4- 2.615e-007 2.157e-007 -6.582 -6.666 -0.084 + CaHSO4+ 1.485e-008 1.225e-008 -7.828 -7.912 -0.084 ------------------------------Saturation indices------------------------------- @@ -2893,9 +2904,9 @@ S(6) 1.558e-02 Gypsum -0.01 -4.66 -4.65 CaSO4:2H2O H2(g) -30.43 -33.71 -3.28 H2 H2O(g) -0.72 -0.00 0.72 H2O - H2S(g) -100.29 -101.63 -1.34 H2S - O2(g) -12.05 -15.12 -3.06 O2 - Sulfur -75.37 -71.21 4.17 S + H2S(g) -100.30 -101.64 -1.34 H2S + O2(g) -12.05 -15.11 -3.06 O2 + Sulfur -75.38 -71.21 4.17 S Reaction step 36. @@ -2909,61 +2920,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.67 -4.67 1.000e+00 1.984e+00 9.842e-01 -Gypsum -0.02 -4.67 -4.65 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.67 -4.67 1.000e+000 1.984e+000 9.842e-001 +Gypsum -0.02 -4.67 -4.65 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.528e-02 1.583e-02 - S 1.528e-02 1.583e-02 + Ca 1.528e-002 1.583e-002 + S 1.528e-002 1.583e-002 ----------------------------Description of solution---------------------------- pH = 6.670 Charge balance - pe = 8.477 Adjusted to redox equilibrium + pe = 8.525 Adjusted to redox equilibrium Specific Conductance (uS/cm, 60 oC) = 3767 Density (g/cm3) = 0.98547 Activity of water = 1.000 - Ionic strength = 3.858e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.858e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 60.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.150124e+02 - Total O = 5.756954e+01 + Total H = 1.150124e+002 + Total O = 5.756954e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 5.310e-07 4.344e-07 -6.275 -6.362 -0.087 - H+ 2.494e-07 2.136e-07 -6.603 -6.670 -0.067 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.528e-02 - Ca+2 9.645e-03 4.654e-03 -2.016 -2.332 -0.316 - CaSO4 5.636e-03 5.686e-03 -2.249 -2.245 0.004 - CaHSO4+ 1.515e-08 1.250e-08 -7.820 -7.903 -0.083 - CaOH+ 4.379e-09 3.615e-09 -8.359 -8.442 -0.083 -H(0) 5.215e-34 - H2 2.607e-34 2.631e-34 -33.584 -33.580 0.004 -O(0) 1.532e-15 - O2 7.662e-16 7.731e-16 -15.116 -15.112 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.082 -101.169 -0.087 - H2S 0.000e+00 0.000e+00 -101.222 -101.218 0.004 - S-2 0.000e+00 0.000e+00 -106.162 -106.485 -0.323 -S(6) 1.528e-02 - SO4-2 9.644e-03 4.570e-03 -2.016 -2.340 -0.324 - CaSO4 5.636e-03 5.686e-03 -2.249 -2.245 0.004 - HSO4- 2.707e-07 2.234e-07 -6.568 -6.651 -0.083 - CaHSO4+ 1.515e-08 1.250e-08 -7.820 -7.903 -0.083 + OH- 5.310e-007 4.344e-007 -6.275 -6.362 -0.087 + H+ 2.494e-007 2.136e-007 -6.603 -6.670 -0.067 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.528e-002 + Ca+2 9.645e-003 4.654e-003 -2.016 -2.332 -0.316 + CaSO4 5.636e-003 5.686e-003 -2.249 -2.245 0.004 + CaHSO4+ 1.515e-008 1.250e-008 -7.820 -7.903 -0.083 + CaOH+ 4.379e-009 3.615e-009 -8.359 -8.442 -0.083 +H(0) 4.175e-034 + H2 2.087e-034 2.106e-034 -33.680 -33.677 0.004 +O(0) 2.391e-015 + O2 1.196e-015 1.206e-015 -14.922 -14.919 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -101.468 -101.555 -0.087 + H2S 0.000e+000 0.000e+000 -101.608 -101.604 0.004 + S-2 0.000e+000 0.000e+000 -106.548 -106.871 -0.323 +S(6) 1.528e-002 + SO4-2 9.644e-003 4.570e-003 -2.016 -2.340 -0.324 + CaSO4 5.636e-003 5.686e-003 -2.249 -2.245 0.004 + HSO4- 2.707e-007 2.234e-007 -6.568 -6.651 -0.083 + CaHSO4+ 1.515e-008 1.250e-008 -7.820 -7.903 -0.083 ------------------------------Saturation indices------------------------------- @@ -2971,11 +2982,11 @@ S(6) 1.528e-02 Anhydrite 0.00 -4.67 -4.67 CaSO4 Gypsum -0.02 -4.67 -4.65 CaSO4:2H2O - H2(g) -30.29 -33.58 -3.29 H2 + H2(g) -30.39 -33.68 -3.29 H2 H2O(g) -0.70 -0.00 0.70 H2O - H2S(g) -99.87 -101.22 -1.35 H2S - O2(g) -12.05 -15.11 -3.06 O2 - Sulfur -75.07 -70.92 4.15 S + H2S(g) -100.26 -101.60 -1.35 H2S + O2(g) -11.85 -14.92 -3.06 O2 + Sulfur -75.36 -71.21 4.15 S Reaction step 37. @@ -2989,15 +3000,15 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.69 -4.69 1.000e+00 1.984e+00 9.845e-01 -Gypsum -0.03 -4.69 -4.66 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.69 -4.69 1.000e+000 1.984e+000 9.845e-001 +Gypsum -0.03 -4.69 -4.66 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.498e-02 1.552e-02 - S 1.498e-02 1.552e-02 + Ca 1.498e-002 1.552e-002 + S 1.498e-002 1.552e-002 ----------------------------Description of solution---------------------------- @@ -3006,55 +3017,55 @@ Gypsum -0.03 -4.69 -4.66 1.000e+00 0 -1.000e+00 Specific Conductance (uS/cm, 61 oC) = 3759 Density (g/cm3) = 0.98494 Activity of water = 1.000 - Ionic strength = 3.787e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.787e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 61.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.150124e+02 - Total O = 5.756829e+01 + Total H = 1.150124e+002 + Total O = 5.756829e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 5.465e-07 4.476e-07 -6.262 -6.349 -0.087 - H+ 2.551e-07 2.186e-07 -6.593 -6.660 -0.067 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.498e-02 - Ca+2 9.468e-03 4.584e-03 -2.024 -2.339 -0.315 - CaSO4 5.511e-03 5.559e-03 -2.259 -2.255 0.004 - CaHSO4+ 1.544e-08 1.275e-08 -7.811 -7.894 -0.083 - CaOH+ 4.211e-09 3.479e-09 -8.376 -8.459 -0.083 -H(0) 6.964e-34 - H2 3.482e-34 3.512e-34 -33.458 -33.454 0.004 -O(0) 1.556e-15 - O2 7.782e-16 7.850e-16 -15.109 -15.105 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -100.681 -100.767 -0.087 - H2S 0.000e+00 0.000e+00 -100.816 -100.812 0.004 - S-2 0.000e+00 0.000e+00 -105.748 -106.069 -0.321 -S(6) 1.498e-02 - SO4-2 9.467e-03 4.503e-03 -2.024 -2.347 -0.323 - CaSO4 5.511e-03 5.559e-03 -2.259 -2.255 0.004 - HSO4- 2.801e-07 2.314e-07 -6.553 -6.636 -0.083 - CaHSO4+ 1.544e-08 1.275e-08 -7.811 -7.894 -0.083 + OH- 5.465e-007 4.476e-007 -6.262 -6.349 -0.087 + H+ 2.551e-007 2.186e-007 -6.593 -6.660 -0.067 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.498e-002 + Ca+2 9.468e-003 4.584e-003 -2.024 -2.339 -0.315 + CaSO4 5.511e-003 5.559e-003 -2.259 -2.255 0.004 + CaHSO4+ 1.544e-008 1.275e-008 -7.811 -7.894 -0.083 + CaOH+ 4.211e-009 3.479e-009 -8.376 -8.459 -0.083 +H(0) 6.959e-034 + H2 3.479e-034 3.510e-034 -33.458 -33.455 0.004 +O(0) 1.558e-015 + O2 7.792e-016 7.860e-016 -15.108 -15.105 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -100.682 -100.769 -0.087 + H2S 0.000e+000 0.000e+000 -100.817 -100.813 0.004 + S-2 0.000e+000 0.000e+000 -105.749 -106.071 -0.321 +S(6) 1.498e-002 + SO4-2 9.467e-003 4.503e-003 -2.024 -2.347 -0.323 + CaSO4 5.511e-003 5.559e-003 -2.259 -2.255 0.004 + HSO4- 2.801e-007 2.314e-007 -6.553 -6.636 -0.083 + CaHSO4+ 1.544e-008 1.275e-008 -7.811 -7.894 -0.083 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(334 K, 1 atm) - Anhydrite -0.00 -4.69 -4.69 CaSO4 + Anhydrite 0.00 -4.69 -4.69 CaSO4 Gypsum -0.03 -4.69 -4.66 CaSO4:2H2O H2(g) -30.17 -33.45 -3.29 H2 H2O(g) -0.68 -0.00 0.68 H2O - H2S(g) -99.45 -100.81 -1.36 H2S - O2(g) -12.04 -15.11 -3.07 O2 + H2S(g) -99.46 -100.81 -1.36 H2S + O2(g) -12.04 -15.10 -3.07 O2 Sulfur -74.78 -70.65 4.13 S @@ -3069,15 +3080,15 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.70 -4.70 1.000e+00 1.985e+00 9.848e-01 -Gypsum -0.04 -4.70 -4.66 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.70 -4.70 1.000e+000 1.985e+000 9.848e-001 +Gypsum -0.04 -4.70 -4.66 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.468e-02 1.521e-02 - S 1.468e-02 1.521e-02 + Ca 1.468e-002 1.521e-002 + S 1.468e-002 1.521e-002 ----------------------------Description of solution---------------------------- @@ -3086,44 +3097,44 @@ Gypsum -0.04 -4.70 -4.66 1.000e+00 0 -1.000e+00 Specific Conductance (uS/cm, 62 oC) = 3750 Density (g/cm3) = 0.98441 Activity of water = 1.000 - Ionic strength = 3.717e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.717e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 62.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.150124e+02 - Total O = 5.756704e+01 + Total H = 1.150124e+002 + Total O = 5.756704e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 5.623e-07 4.611e-07 -6.250 -6.336 -0.086 - H+ 2.608e-07 2.236e-07 -6.584 -6.650 -0.067 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.468e-02 - Ca+2 9.291e-03 4.514e-03 -2.032 -2.345 -0.314 - CaSO4 5.386e-03 5.433e-03 -2.269 -2.265 0.004 - CaHSO4+ 1.572e-08 1.300e-08 -7.803 -7.886 -0.083 - CaOH+ 4.049e-09 3.349e-09 -8.393 -8.475 -0.083 -H(0) 9.446e-34 - H2 4.723e-34 4.763e-34 -33.326 -33.322 0.004 -O(0) 1.526e-15 - O2 7.632e-16 7.698e-16 -15.117 -15.114 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -100.252 -100.338 -0.086 - H2S 0.000e+00 0.000e+00 -100.382 -100.378 0.004 - S-2 0.000e+00 0.000e+00 -105.307 -105.627 -0.320 -S(6) 1.468e-02 - SO4-2 9.291e-03 4.435e-03 -2.032 -2.353 -0.321 - CaSO4 5.386e-03 5.433e-03 -2.269 -2.265 0.004 - HSO4- 2.897e-07 2.396e-07 -6.538 -6.621 -0.083 - CaHSO4+ 1.572e-08 1.300e-08 -7.803 -7.886 -0.083 + OH- 5.623e-007 4.611e-007 -6.250 -6.336 -0.086 + H+ 2.608e-007 2.236e-007 -6.584 -6.650 -0.067 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.468e-002 + Ca+2 9.291e-003 4.514e-003 -2.032 -2.345 -0.314 + CaSO4 5.386e-003 5.433e-003 -2.269 -2.265 0.004 + CaHSO4+ 1.572e-008 1.300e-008 -7.803 -7.886 -0.083 + CaOH+ 4.049e-009 3.349e-009 -8.393 -8.475 -0.083 +H(0) 9.445e-034 + H2 4.723e-034 4.763e-034 -33.326 -33.322 0.004 +O(0) 1.527e-015 + O2 7.633e-016 7.699e-016 -15.117 -15.114 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -100.252 -100.338 -0.086 + H2S 0.000e+000 0.000e+000 -100.382 -100.379 0.004 + S-2 0.000e+000 0.000e+000 -105.307 -105.627 -0.320 +S(6) 1.468e-002 + SO4-2 9.291e-003 4.435e-003 -2.032 -2.353 -0.321 + CaSO4 5.386e-003 5.433e-003 -2.269 -2.265 0.004 + HSO4- 2.897e-007 2.396e-007 -6.538 -6.621 -0.083 + CaHSO4+ 1.572e-008 1.300e-008 -7.803 -7.886 -0.083 ------------------------------Saturation indices------------------------------- @@ -3149,73 +3160,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.71 -4.71 1.000e+00 1.985e+00 9.851e-01 -Gypsum -0.05 -4.71 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.71 -4.71 1.000e+000 1.985e+000 9.851e-001 +Gypsum -0.05 -4.71 -4.67 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.438e-02 1.490e-02 - S 1.438e-02 1.490e-02 + Ca 1.438e-002 1.490e-002 + S 1.438e-002 1.490e-002 ----------------------------Description of solution---------------------------- pH = 6.641 Charge balance - pe = 8.357 Adjusted to redox equilibrium + pe = 8.330 Adjusted to redox equilibrium Specific Conductance (uS/cm, 63 oC) = 3740 Density (g/cm3) = 0.98388 Activity of water = 1.000 - Ionic strength = 3.646e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.646e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 63.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.150124e+02 - Total O = 5.756580e+01 + Total H = 1.150124e+002 + Total O = 5.756580e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 5.784e-07 4.748e-07 -6.238 -6.324 -0.086 - H+ 2.666e-07 2.287e-07 -6.574 -6.641 -0.067 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.438e-02 - Ca+2 9.116e-03 4.444e-03 -2.040 -2.352 -0.312 - CaSO4 5.262e-03 5.307e-03 -2.279 -2.275 0.004 - CaHSO4+ 1.600e-08 1.325e-08 -7.796 -7.878 -0.082 - CaOH+ 3.894e-09 3.223e-09 -8.410 -8.492 -0.082 -H(0) 1.013e-33 - H2 5.063e-34 5.106e-34 -33.296 -33.292 0.004 -O(0) 2.389e-15 - O2 1.194e-15 1.204e-15 -14.923 -14.919 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -100.232 -100.318 -0.086 - H2S 0.000e+00 0.000e+00 -100.357 -100.353 0.004 - S-2 0.000e+00 0.000e+00 -105.274 -105.592 -0.318 -S(6) 1.438e-02 - SO4-2 9.115e-03 4.368e-03 -2.040 -2.360 -0.319 - CaSO4 5.262e-03 5.307e-03 -2.279 -2.275 0.004 - HSO4- 2.995e-07 2.479e-07 -6.524 -6.606 -0.082 - CaHSO4+ 1.600e-08 1.325e-08 -7.796 -7.878 -0.082 + OH- 5.784e-007 4.748e-007 -6.238 -6.324 -0.086 + H+ 2.666e-007 2.287e-007 -6.574 -6.641 -0.067 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.438e-002 + Ca+2 9.116e-003 4.444e-003 -2.040 -2.352 -0.312 + CaSO4 5.262e-003 5.307e-003 -2.279 -2.275 0.004 + CaHSO4+ 1.600e-008 1.325e-008 -7.796 -7.878 -0.082 + CaOH+ 3.894e-009 3.223e-009 -8.410 -8.492 -0.082 +H(0) 1.150e-033 + H2 5.749e-034 5.798e-034 -33.240 -33.237 0.004 +O(0) 1.852e-015 + O2 9.262e-016 9.340e-016 -15.033 -15.030 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -100.011 -100.097 -0.086 + H2S 0.000e+000 0.000e+000 -100.136 -100.132 0.004 + S-2 0.000e+000 0.000e+000 -105.054 -105.372 -0.318 +S(6) 1.438e-002 + SO4-2 9.115e-003 4.368e-003 -2.040 -2.360 -0.319 + CaSO4 5.262e-003 5.307e-003 -2.279 -2.275 0.004 + HSO4- 2.995e-007 2.479e-007 -6.524 -6.606 -0.082 + CaHSO4+ 1.600e-008 1.325e-008 -7.796 -7.878 -0.082 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(336 K, 1 atm) - Anhydrite -0.00 -4.71 -4.71 CaSO4 + Anhydrite 0.00 -4.71 -4.71 CaSO4 Gypsum -0.05 -4.71 -4.67 CaSO4:2H2O - H2(g) -30.00 -33.29 -3.30 H2 + H2(g) -29.94 -33.24 -3.30 H2 H2O(g) -0.64 -0.00 0.64 H2O - H2S(g) -98.98 -100.35 -1.38 H2S - O2(g) -11.85 -14.92 -3.07 O2 - Sulfur -74.45 -70.36 4.09 S + H2S(g) -98.76 -100.13 -1.38 H2S + O2(g) -11.96 -15.03 -3.07 O2 + Sulfur -74.29 -70.19 4.09 S Reaction step 40. @@ -3229,15 +3240,15 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.73 -4.73 1.000e+00 1.985e+00 9.854e-01 -Gypsum -0.06 -4.73 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.73 -4.73 1.000e+000 1.985e+000 9.854e-001 +Gypsum -0.06 -4.73 -4.67 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.408e-02 1.459e-02 - S 1.408e-02 1.459e-02 + Ca 1.408e-002 1.459e-002 + S 1.408e-002 1.459e-002 ----------------------------Description of solution---------------------------- @@ -3246,44 +3257,44 @@ Gypsum -0.06 -4.73 -4.67 1.000e+00 0 -1.000e+00 Specific Conductance (uS/cm, 64 oC) = 3727 Density (g/cm3) = 0.98335 Activity of water = 1.000 - Ionic strength = 3.576e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.576e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 64.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.150124e+02 - Total O = 5.756456e+01 + Total H = 1.150124e+002 + Total O = 5.756456e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 5.948e-07 4.888e-07 -6.226 -6.311 -0.085 - H+ 2.725e-07 2.339e-07 -6.565 -6.631 -0.066 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.408e-02 - Ca+2 8.941e-03 4.374e-03 -2.049 -2.359 -0.310 - CaSO4 5.138e-03 5.181e-03 -2.289 -2.286 0.004 - CaHSO4+ 1.628e-08 1.349e-08 -7.788 -7.870 -0.082 - CaOH+ 3.744e-09 3.102e-09 -8.427 -8.508 -0.082 -H(0) 1.692e-33 - H2 8.461e-34 8.531e-34 -33.073 -33.069 0.004 -O(0) 1.533e-15 - O2 7.663e-16 7.726e-16 -15.116 -15.112 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.440 -99.525 -0.085 - H2S 0.000e+00 0.000e+00 -99.560 -99.556 0.004 - S-2 0.000e+00 0.000e+00 -104.470 -104.786 -0.316 -S(6) 1.408e-02 - SO4-2 8.941e-03 4.301e-03 -2.049 -2.366 -0.318 - CaSO4 5.138e-03 5.181e-03 -2.289 -2.286 0.004 - HSO4- 3.096e-07 2.565e-07 -6.509 -6.591 -0.082 - CaHSO4+ 1.628e-08 1.349e-08 -7.788 -7.870 -0.082 + OH- 5.948e-007 4.888e-007 -6.226 -6.311 -0.085 + H+ 2.725e-007 2.339e-007 -6.565 -6.631 -0.066 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.408e-002 + Ca+2 8.941e-003 4.374e-003 -2.049 -2.359 -0.310 + CaSO4 5.138e-003 5.181e-003 -2.289 -2.286 0.004 + CaHSO4+ 1.628e-008 1.349e-008 -7.788 -7.870 -0.082 + CaOH+ 3.744e-009 3.102e-009 -8.427 -8.508 -0.082 +H(0) 1.690e-033 + H2 8.449e-034 8.519e-034 -33.073 -33.070 0.004 +O(0) 1.537e-015 + O2 7.685e-016 7.749e-016 -15.114 -15.111 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -99.443 -99.528 -0.085 + H2S 0.000e+000 0.000e+000 -99.562 -99.559 0.004 + S-2 0.000e+000 0.000e+000 -104.473 -104.789 -0.316 +S(6) 1.408e-002 + SO4-2 8.941e-003 4.301e-003 -2.049 -2.366 -0.318 + CaSO4 5.138e-003 5.181e-003 -2.289 -2.286 0.004 + HSO4- 3.096e-007 2.565e-007 -6.509 -6.591 -0.082 + CaHSO4+ 1.628e-008 1.349e-008 -7.788 -7.870 -0.082 ------------------------------Saturation indices------------------------------- @@ -3309,73 +3320,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.74 -4.74 1.000e+00 1.986e+00 9.857e-01 -Gypsum -0.07 -4.74 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.74 -4.74 1.000e+000 1.986e+000 9.857e-001 +Gypsum -0.07 -4.74 -4.67 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.378e-02 1.428e-02 - S 1.378e-02 1.428e-02 + Ca 1.378e-002 1.428e-002 + S 1.378e-002 1.428e-002 ----------------------------Description of solution---------------------------- pH = 6.621 Charge balance - pe = 8.209 Adjusted to redox equilibrium + pe = 8.199 Adjusted to redox equilibrium Specific Conductance (uS/cm, 65 oC) = 3714 Density (g/cm3) = 0.98282 Activity of water = 1.000 - Ionic strength = 3.507e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.507e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 65.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.150124e+02 - Total O = 5.756333e+01 + Total H = 1.150124e+002 + Total O = 5.756333e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 6.114e-07 5.030e-07 -6.214 -6.298 -0.085 - H+ 2.785e-07 2.392e-07 -6.555 -6.621 -0.066 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.378e-02 - Ca+2 8.767e-03 4.305e-03 -2.057 -2.366 -0.309 - CaSO4 5.015e-03 5.056e-03 -2.300 -2.296 0.004 - CaHSO4+ 1.656e-08 1.373e-08 -7.781 -7.862 -0.081 - CaOH+ 3.600e-09 2.986e-09 -8.444 -8.525 -0.081 -H(0) 2.162e-33 - H2 1.081e-33 1.090e-33 -32.966 -32.963 0.004 -O(0) 1.677e-15 - O2 8.385e-16 8.453e-16 -15.077 -15.073 0.004 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.114 -99.199 -0.085 - H2S 0.000e+00 0.000e+00 -99.229 -99.225 0.004 - S-2 0.000e+00 0.000e+00 -104.132 -104.447 -0.315 -S(6) 1.378e-02 - SO4-2 8.767e-03 4.234e-03 -2.057 -2.373 -0.316 - CaSO4 5.015e-03 5.056e-03 -2.300 -2.296 0.004 - HSO4- 3.199e-07 2.653e-07 -6.495 -6.576 -0.081 - CaHSO4+ 1.656e-08 1.373e-08 -7.781 -7.862 -0.081 + OH- 6.114e-007 5.030e-007 -6.214 -6.298 -0.085 + H+ 2.785e-007 2.392e-007 -6.555 -6.621 -0.066 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.378e-002 + Ca+2 8.767e-003 4.305e-003 -2.057 -2.366 -0.309 + CaSO4 5.015e-003 5.056e-003 -2.300 -2.296 0.004 + CaHSO4+ 1.656e-008 1.373e-008 -7.781 -7.862 -0.081 + CaOH+ 3.600e-009 2.986e-009 -8.444 -8.525 -0.081 +H(0) 2.266e-033 + H2 1.133e-033 1.142e-033 -32.946 -32.942 0.004 +O(0) 1.527e-015 + O2 7.634e-016 7.696e-016 -15.117 -15.114 0.004 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -99.033 -99.118 -0.085 + H2S 0.000e+000 0.000e+000 -99.147 -99.144 0.004 + S-2 0.000e+000 0.000e+000 -104.050 -104.365 -0.315 +S(6) 1.378e-002 + SO4-2 8.767e-003 4.234e-003 -2.057 -2.373 -0.316 + CaSO4 5.015e-003 5.056e-003 -2.300 -2.296 0.004 + HSO4- 3.199e-007 2.653e-007 -6.495 -6.576 -0.081 + CaHSO4+ 1.656e-008 1.373e-008 -7.781 -7.862 -0.081 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(338 K, 1 atm) - Anhydrite -0.00 -4.74 -4.74 CaSO4 + Anhydrite 0.00 -4.74 -4.74 CaSO4 Gypsum -0.07 -4.74 -4.67 CaSO4:2H2O - H2(g) -29.66 -32.96 -3.30 H2 + H2(g) -29.64 -32.94 -3.30 H2 H2O(g) -0.60 -0.00 0.60 H2O - H2S(g) -97.83 -99.23 -1.39 H2S - O2(g) -12.00 -15.07 -3.08 O2 - Sulfur -73.62 -69.56 4.06 S + H2S(g) -97.75 -99.14 -1.39 H2S + O2(g) -12.04 -15.11 -3.08 O2 + Sulfur -73.56 -69.50 4.06 S Reaction step 42. @@ -3389,73 +3400,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.75 -4.75 1.000e+00 1.986e+00 9.860e-01 -Gypsum -0.08 -4.75 -4.68 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.75 -4.75 1.000e+000 1.986e+000 9.860e-001 +Gypsum -0.08 -4.75 -4.68 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.349e-02 1.397e-02 - S 1.349e-02 1.397e-02 + Ca 1.349e-002 1.397e-002 + S 1.349e-002 1.397e-002 ----------------------------Description of solution---------------------------- pH = 6.612 Charge balance - pe = 8.193 Adjusted to redox equilibrium + pe = 8.145 Adjusted to redox equilibrium Specific Conductance (uS/cm, 66 oC) = 3699 Density (g/cm3) = 0.98229 Activity of water = 1.000 - Ionic strength = 3.438e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.438e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 66.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.150124e+02 - Total O = 5.756211e+01 + Total H = 1.150124e+002 + Total O = 5.756211e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 6.283e-07 5.176e-07 -6.202 -6.286 -0.084 - H+ 2.845e-07 2.445e-07 -6.546 -6.612 -0.066 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.349e-02 - Ca+2 8.594e-03 4.236e-03 -2.066 -2.373 -0.307 - CaSO4 4.893e-03 4.931e-03 -2.310 -2.307 0.003 - CaHSO4+ 1.683e-08 1.397e-08 -7.774 -7.855 -0.081 - CaOH+ 3.462e-09 2.874e-09 -8.461 -8.541 -0.081 -H(0) 2.416e-33 - H2 1.208e-33 1.218e-33 -32.918 -32.914 0.003 -O(0) 2.389e-15 - O2 1.195e-15 1.204e-15 -14.923 -14.919 0.003 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.020 -99.105 -0.084 - H2S 0.000e+00 0.000e+00 -99.129 -99.126 0.003 - S-2 0.000e+00 0.000e+00 -104.026 -104.339 -0.313 -S(6) 1.349e-02 - SO4-2 8.594e-03 4.167e-03 -2.066 -2.380 -0.314 - CaSO4 4.893e-03 4.931e-03 -2.310 -2.307 0.003 - HSO4- 3.304e-07 2.743e-07 -6.481 -6.562 -0.081 - CaHSO4+ 1.683e-08 1.397e-08 -7.774 -7.855 -0.081 + OH- 6.283e-007 5.176e-007 -6.202 -6.286 -0.084 + H+ 2.845e-007 2.445e-007 -6.546 -6.612 -0.066 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.349e-002 + Ca+2 8.594e-003 4.236e-003 -2.066 -2.373 -0.307 + CaSO4 4.893e-003 4.931e-003 -2.310 -2.307 0.003 + CaHSO4+ 1.683e-008 1.397e-008 -7.774 -7.855 -0.081 + CaOH+ 3.462e-009 2.874e-009 -8.461 -8.541 -0.081 +H(0) 3.013e-033 + H2 1.507e-033 1.519e-033 -32.822 -32.819 0.003 +O(0) 1.536e-015 + O2 7.681e-016 7.742e-016 -15.115 -15.111 0.003 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -98.637 -98.721 -0.084 + H2S 0.000e+000 0.000e+000 -98.746 -98.742 0.003 + S-2 0.000e+000 0.000e+000 -103.642 -103.955 -0.313 +S(6) 1.349e-002 + SO4-2 8.594e-003 4.167e-003 -2.066 -2.380 -0.314 + CaSO4 4.893e-003 4.931e-003 -2.310 -2.307 0.003 + HSO4- 3.304e-007 2.743e-007 -6.481 -6.562 -0.081 + CaHSO4+ 1.683e-008 1.397e-008 -7.774 -7.855 -0.081 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(339 K, 1 atm) - Anhydrite -0.00 -4.75 -4.75 CaSO4 + Anhydrite 0.00 -4.75 -4.75 CaSO4 Gypsum -0.08 -4.75 -4.68 CaSO4:2H2O - H2(g) -29.61 -32.91 -3.31 H2 + H2(g) -29.51 -32.82 -3.31 H2 H2O(g) -0.58 -0.00 0.58 H2O - H2S(g) -97.72 -99.13 -1.40 H2S - O2(g) -11.84 -14.92 -3.08 O2 - Sulfur -73.56 -69.52 4.04 S + H2S(g) -97.34 -98.74 -1.40 H2S + O2(g) -12.03 -15.11 -3.08 O2 + Sulfur -73.27 -69.23 4.04 S Reaction step 43. @@ -3469,61 +3480,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.77 -4.77 1.000e+00 1.986e+00 9.863e-01 -Gypsum -0.09 -4.77 -4.68 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.77 -4.77 1.000e+000 1.986e+000 9.863e-001 +Gypsum -0.09 -4.77 -4.68 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.319e-02 1.367e-02 - S 1.319e-02 1.367e-02 + Ca 1.319e-002 1.367e-002 + S 1.319e-002 1.367e-002 ----------------------------Description of solution---------------------------- pH = 6.602 Charge balance - pe = 8.093 Adjusted to redox equilibrium + pe = 8.091 Adjusted to redox equilibrium Specific Conductance (uS/cm, 67 oC) = 3683 Density (g/cm3) = 0.98177 Activity of water = 1.000 - Ionic strength = 3.369e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.369e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 67.00 - Electrical balance (eq) = -1.080e-10 + Electrical balance (eq) = -1.080e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 - Total H = 1.150124e+02 - Total O = 5.756089e+01 + Total H = 1.150124e+002 + Total O = 5.756089e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 6.456e-07 5.324e-07 -6.190 -6.274 -0.084 - H+ 2.905e-07 2.499e-07 -6.537 -6.602 -0.065 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.319e-02 - Ca+2 8.423e-03 4.167e-03 -2.075 -2.380 -0.306 - CaSO4 4.771e-03 4.808e-03 -2.321 -2.318 0.003 - CaHSO4+ 1.709e-08 1.420e-08 -7.767 -7.848 -0.080 - CaOH+ 3.329e-09 2.766e-09 -8.478 -8.558 -0.080 -H(0) 3.969e-33 - H2 1.985e-33 2.000e-33 -32.702 -32.699 0.003 -O(0) 1.570e-15 - O2 7.852e-16 7.913e-16 -15.105 -15.102 0.003 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -98.257 -98.341 -0.084 - H2S 0.000e+00 0.000e+00 -98.361 -98.357 0.003 - S-2 0.000e+00 0.000e+00 -103.250 -103.561 -0.311 -S(6) 1.319e-02 - SO4-2 8.422e-03 4.101e-03 -2.075 -2.387 -0.313 - CaSO4 4.771e-03 4.808e-03 -2.321 -2.318 0.003 - HSO4- 3.412e-07 2.835e-07 -6.467 -6.547 -0.080 - CaHSO4+ 1.709e-08 1.420e-08 -7.767 -7.848 -0.080 + OH- 6.456e-007 5.324e-007 -6.190 -6.274 -0.084 + H+ 2.905e-007 2.499e-007 -6.537 -6.602 -0.065 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.319e-002 + Ca+2 8.423e-003 4.167e-003 -2.075 -2.380 -0.306 + CaSO4 4.771e-003 4.808e-003 -2.321 -2.318 0.003 + CaHSO4+ 1.709e-008 1.420e-008 -7.767 -7.848 -0.080 + CaOH+ 3.329e-009 2.766e-009 -8.478 -8.558 -0.080 +H(0) 3.989e-033 + H2 1.995e-033 2.010e-033 -32.700 -32.697 0.003 +O(0) 1.555e-015 + O2 7.774e-016 7.834e-016 -15.109 -15.106 0.003 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -98.248 -98.332 -0.084 + H2S 0.000e+000 0.000e+000 -98.352 -98.348 0.003 + S-2 0.000e+000 0.000e+000 -103.241 -103.553 -0.311 +S(6) 1.319e-002 + SO4-2 8.422e-003 4.101e-003 -2.075 -2.387 -0.313 + CaSO4 4.771e-003 4.808e-003 -2.321 -2.318 0.003 + HSO4- 3.412e-007 2.835e-007 -6.467 -6.547 -0.080 + CaHSO4+ 1.709e-008 1.420e-008 -7.767 -7.848 -0.080 ------------------------------Saturation indices------------------------------- @@ -3533,9 +3544,9 @@ S(6) 1.319e-02 Gypsum -0.09 -4.77 -4.68 CaSO4:2H2O H2(g) -29.39 -32.70 -3.31 H2 H2O(g) -0.56 -0.00 0.56 H2O - H2S(g) -96.95 -98.36 -1.41 H2S - O2(g) -12.02 -15.10 -3.08 O2 - Sulfur -72.99 -68.97 4.02 S + H2S(g) -96.94 -98.35 -1.41 H2S + O2(g) -12.02 -15.11 -3.08 O2 + Sulfur -72.98 -68.96 4.02 S Reaction step 44. @@ -3549,61 +3560,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.78 -4.78 1.000e+00 1.987e+00 9.866e-01 -Gypsum -0.10 -4.78 -4.69 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.78 -4.78 1.000e+000 1.987e+000 9.866e-001 +Gypsum -0.10 -4.78 -4.69 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.290e-02 1.337e-02 - S 1.290e-02 1.337e-02 + Ca 1.290e-002 1.337e-002 + S 1.290e-002 1.337e-002 ----------------------------Description of solution---------------------------- pH = 6.593 Charge balance - pe = 8.038 Adjusted to redox equilibrium + pe = 8.039 Adjusted to redox equilibrium Specific Conductance (uS/cm, 68 oC) = 3665 Density (g/cm3) = 0.98124 Activity of water = 1.000 - Ionic strength = 3.301e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.301e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 68.00 - Electrical balance (eq) = -1.073e-10 + Electrical balance (eq) = -1.073e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 - Total H = 1.150124e+02 - Total O = 5.755969e+01 + Total H = 1.150124e+002 + Total O = 5.755969e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 6.631e-07 5.475e-07 -6.178 -6.262 -0.083 - H+ 2.966e-07 2.553e-07 -6.528 -6.593 -0.065 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.290e-02 - Ca+2 8.252e-03 4.098e-03 -2.083 -2.387 -0.304 - CaSO4 4.650e-03 4.685e-03 -2.333 -2.329 0.003 - CaHSO4+ 1.735e-08 1.443e-08 -7.761 -7.841 -0.080 - CaOH+ 3.201e-09 2.663e-09 -8.495 -8.575 -0.080 -H(0) 5.299e-33 - H2 2.650e-33 2.670e-33 -32.577 -32.574 0.003 -O(0) 1.558e-15 - O2 7.788e-16 7.847e-16 -15.109 -15.105 0.003 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.854 -97.937 -0.083 - H2S 0.000e+00 0.000e+00 -97.952 -97.948 0.003 - S-2 0.000e+00 0.000e+00 -102.834 -103.144 -0.309 -S(6) 1.290e-02 - SO4-2 8.252e-03 4.034e-03 -2.083 -2.394 -0.311 - CaSO4 4.650e-03 4.685e-03 -2.333 -2.329 0.003 - HSO4- 3.522e-07 2.929e-07 -6.453 -6.533 -0.080 - CaHSO4+ 1.735e-08 1.443e-08 -7.761 -7.841 -0.080 + OH- 6.631e-007 5.475e-007 -6.178 -6.262 -0.083 + H+ 2.966e-007 2.553e-007 -6.528 -6.593 -0.065 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.290e-002 + Ca+2 8.252e-003 4.098e-003 -2.083 -2.387 -0.304 + CaSO4 4.650e-003 4.685e-003 -2.333 -2.329 0.003 + CaHSO4+ 1.735e-008 1.443e-008 -7.761 -7.841 -0.080 + CaOH+ 3.201e-009 2.663e-009 -8.495 -8.575 -0.080 +H(0) 5.267e-033 + H2 2.633e-033 2.654e-033 -32.579 -32.576 0.003 +O(0) 1.577e-015 + O2 7.884e-016 7.944e-016 -15.103 -15.100 0.003 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -97.864 -97.947 -0.083 + H2S 0.000e+000 0.000e+000 -97.962 -97.959 0.003 + S-2 0.000e+000 0.000e+000 -102.845 -103.155 -0.309 +S(6) 1.290e-002 + SO4-2 8.252e-003 4.034e-003 -2.083 -2.394 -0.311 + CaSO4 4.650e-003 4.685e-003 -2.333 -2.329 0.003 + HSO4- 3.522e-007 2.929e-007 -6.453 -6.533 -0.080 + CaHSO4+ 1.735e-008 1.443e-008 -7.761 -7.841 -0.080 ------------------------------Saturation indices------------------------------- @@ -3611,11 +3622,11 @@ S(6) 1.290e-02 Anhydrite 0.00 -4.78 -4.78 CaSO4 Gypsum -0.10 -4.78 -4.69 CaSO4:2H2O - H2(g) -29.26 -32.57 -3.31 H2 + H2(g) -29.26 -32.58 -3.31 H2 H2O(g) -0.54 -0.00 0.54 H2O - H2S(g) -96.53 -97.95 -1.42 H2S - O2(g) -12.02 -15.11 -3.08 O2 - Sulfur -72.69 -68.69 4.00 S + H2S(g) -96.54 -97.96 -1.42 H2S + O2(g) -12.02 -15.10 -3.08 O2 + Sulfur -72.70 -68.70 4.00 S Reaction step 45. @@ -3629,61 +3640,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.80 -4.80 1.000e+00 1.987e+00 9.869e-01 -Gypsum -0.11 -4.80 -4.69 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.80 -4.80 1.000e+000 1.987e+000 9.869e-001 +Gypsum -0.11 -4.80 -4.69 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.261e-02 1.307e-02 - S 1.261e-02 1.307e-02 + Ca 1.261e-002 1.307e-002 + S 1.261e-002 1.307e-002 ----------------------------Description of solution---------------------------- pH = 6.584 Charge balance - pe = 7.983 Adjusted to redox equilibrium + pe = 7.984 Adjusted to redox equilibrium Specific Conductance (uS/cm, 69 oC) = 3646 Density (g/cm3) = 0.98071 Activity of water = 1.000 - Ionic strength = 3.233e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.233e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 69.00 - Electrical balance (eq) = -1.068e-10 + Electrical balance (eq) = -1.068e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 - Total H = 1.150124e+02 - Total O = 5.755849e+01 + Total H = 1.150124e+002 + Total O = 5.755849e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 6.808e-07 5.628e-07 -6.167 -6.250 -0.083 - H+ 3.028e-07 2.608e-07 -6.519 -6.584 -0.065 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Ca 1.261e-02 - Ca+2 8.083e-03 4.029e-03 -2.092 -2.395 -0.302 - CaSO4 4.530e-03 4.564e-03 -2.344 -2.341 0.003 - CaHSO4+ 1.760e-08 1.466e-08 -7.754 -7.834 -0.080 - CaOH+ 3.078e-09 2.563e-09 -8.512 -8.591 -0.080 -H(0) 7.047e-33 - H2 3.524e-33 3.550e-33 -32.453 -32.450 0.003 -O(0) 1.552e-15 - O2 7.759e-16 7.817e-16 -15.110 -15.107 0.003 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.456 -97.539 -0.083 - H2S 0.000e+00 0.000e+00 -97.549 -97.546 0.003 - S-2 0.000e+00 0.000e+00 -102.425 -102.733 -0.308 -S(6) 1.261e-02 - SO4-2 8.083e-03 3.968e-03 -2.092 -2.401 -0.309 - CaSO4 4.530e-03 4.564e-03 -2.344 -2.341 0.003 - HSO4- 3.634e-07 3.026e-07 -6.440 -6.519 -0.080 - CaHSO4+ 1.760e-08 1.466e-08 -7.754 -7.834 -0.080 + OH- 6.808e-007 5.628e-007 -6.167 -6.250 -0.083 + H+ 3.028e-007 2.608e-007 -6.519 -6.584 -0.065 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Ca 1.261e-002 + Ca+2 8.083e-003 4.029e-003 -2.092 -2.395 -0.302 + CaSO4 4.530e-003 4.564e-003 -2.344 -2.341 0.003 + CaHSO4+ 1.760e-008 1.466e-008 -7.754 -7.834 -0.080 + CaOH+ 3.078e-009 2.563e-009 -8.512 -8.591 -0.080 +H(0) 7.040e-033 + H2 3.520e-033 3.547e-033 -32.453 -32.450 0.003 +O(0) 1.555e-015 + O2 7.774e-016 7.832e-016 -15.109 -15.106 0.003 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -97.458 -97.541 -0.083 + H2S 0.000e+000 0.000e+000 -97.551 -97.547 0.003 + S-2 0.000e+000 0.000e+000 -102.427 -102.735 -0.308 +S(6) 1.261e-002 + SO4-2 8.083e-003 3.968e-003 -2.092 -2.401 -0.309 + CaSO4 4.530e-003 4.564e-003 -2.344 -2.341 0.003 + HSO4- 3.634e-007 3.026e-007 -6.440 -6.519 -0.080 + CaHSO4+ 1.760e-008 1.466e-008 -7.754 -7.834 -0.080 ------------------------------Saturation indices------------------------------- @@ -3709,73 +3720,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.81 -4.81 1.000e+00 1.987e+00 9.872e-01 -Gypsum -0.12 -4.81 -4.69 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.81 -4.81 1.000e+000 1.987e+000 9.872e-001 +Gypsum -0.12 -4.81 -4.69 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.233e-02 1.277e-02 - S 1.233e-02 1.277e-02 + Ca 1.233e-002 1.277e-002 + S 1.233e-002 1.277e-002 ----------------------------Description of solution---------------------------- pH = 6.574 Charge balance - pe = 7.931 Adjusted to redox equilibrium + pe = 7.930 Adjusted to redox equilibrium Specific Conductance (uS/cm, 70 oC) = 3626 Density (g/cm3) = 0.98019 Activity of water = 1.000 - Ionic strength = 3.166e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.166e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 70.00 - Electrical balance (eq) = -1.062e-10 + Electrical balance (eq) = -1.062e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 - Total H = 1.150124e+02 - Total O = 5.755730e+01 + Total H = 1.150124e+002 + Total O = 5.755730e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 6.989e-07 5.785e-07 -6.156 -6.238 -0.082 - H+ 3.091e-07 2.664e-07 -6.510 -6.574 -0.065 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Ca 1.233e-02 - Ca+2 7.916e-03 3.961e-03 -2.101 -2.402 -0.301 - CaSO4 4.411e-03 4.444e-03 -2.355 -2.352 0.003 - CaHSO4+ 1.785e-08 1.488e-08 -7.748 -7.827 -0.079 - CaOH+ 2.959e-09 2.467e-09 -8.529 -8.608 -0.079 -H(0) 9.299e-33 - H2 4.649e-33 4.683e-33 -32.333 -32.329 0.003 -O(0) 1.565e-15 - O2 7.826e-16 7.884e-16 -15.106 -15.103 0.003 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.073 -97.155 -0.082 - H2S 0.000e+00 0.000e+00 -97.159 -97.156 0.003 - S-2 0.000e+00 0.000e+00 -102.029 -102.335 -0.306 -S(6) 1.233e-02 - SO4-2 7.916e-03 3.902e-03 -2.102 -2.409 -0.307 - CaSO4 4.411e-03 4.444e-03 -2.355 -2.352 0.003 - HSO4- 3.748e-07 3.125e-07 -6.426 -6.505 -0.079 - CaHSO4+ 1.785e-08 1.488e-08 -7.748 -7.827 -0.079 + OH- 6.989e-007 5.785e-007 -6.156 -6.238 -0.082 + H+ 3.091e-007 2.664e-007 -6.510 -6.574 -0.065 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Ca 1.233e-002 + Ca+2 7.916e-003 3.961e-003 -2.101 -2.402 -0.301 + CaSO4 4.411e-003 4.444e-003 -2.355 -2.352 0.003 + CaHSO4+ 1.785e-008 1.488e-008 -7.748 -7.827 -0.079 + CaOH+ 2.959e-009 2.467e-009 -8.529 -8.608 -0.079 +H(0) 9.311e-033 + H2 4.656e-033 4.690e-033 -32.332 -32.329 0.003 +O(0) 1.561e-015 + O2 7.805e-016 7.863e-016 -15.108 -15.104 0.003 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -97.070 -97.153 -0.082 + H2S 0.000e+000 0.000e+000 -97.157 -97.154 0.003 + S-2 0.000e+000 0.000e+000 -102.027 -102.333 -0.306 +S(6) 1.233e-002 + SO4-2 7.916e-003 3.902e-003 -2.102 -2.409 -0.307 + CaSO4 4.411e-003 4.444e-003 -2.355 -2.352 0.003 + HSO4- 3.748e-007 3.125e-007 -6.426 -6.505 -0.079 + CaHSO4+ 1.785e-008 1.488e-008 -7.748 -7.827 -0.079 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(343 K, 1 atm) - Anhydrite -0.00 -4.81 -4.81 CaSO4 + Anhydrite 0.00 -4.81 -4.81 CaSO4 Gypsum -0.12 -4.81 -4.69 CaSO4:2H2O H2(g) -29.01 -32.33 -3.32 H2 H2O(g) -0.50 -0.00 0.50 H2O - H2S(g) -95.72 -97.16 -1.44 H2S - O2(g) -12.01 -15.10 -3.09 O2 - Sulfur -72.11 -68.15 3.97 S + H2S(g) -95.72 -97.15 -1.44 H2S + O2(g) -12.02 -15.10 -3.09 O2 + Sulfur -72.11 -68.14 3.97 S Reaction step 47. @@ -3789,61 +3800,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.875e-01 -Gypsum -0.13 -4.83 -4.70 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.83 -4.83 1.000e+000 1.988e+000 9.875e-001 +Gypsum -0.13 -4.83 -4.70 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.204e-02 1.248e-02 - S 1.204e-02 1.248e-02 + Ca 1.204e-002 1.248e-002 + S 1.204e-002 1.248e-002 ----------------------------Description of solution---------------------------- pH = 6.565 Charge balance - pe = 7.877 Adjusted to redox equilibrium + pe = 7.879 Adjusted to redox equilibrium Specific Conductance (uS/cm, 71 oC) = 3605 Density (g/cm3) = 0.97967 Activity of water = 1.000 - Ionic strength = 3.100e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.100e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 71.00 - Electrical balance (eq) = -1.058e-10 + Electrical balance (eq) = -1.058e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 - Total H = 1.150124e+02 - Total O = 5.755613e+01 + Total H = 1.150124e+002 + Total O = 5.755613e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 7.173e-07 5.944e-07 -6.144 -6.226 -0.082 - H+ 3.154e-07 2.720e-07 -6.501 -6.565 -0.064 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Ca 1.204e-02 - Ca+2 7.750e-03 3.893e-03 -2.111 -2.410 -0.299 - CaSO4 4.294e-03 4.325e-03 -2.367 -2.364 0.003 - CaHSO4+ 1.809e-08 1.510e-08 -7.742 -7.821 -0.079 - CaOH+ 2.846e-09 2.375e-09 -8.546 -8.624 -0.079 -H(0) 1.233e-32 - H2 6.166e-33 6.210e-33 -32.210 -32.207 0.003 -O(0) 1.558e-15 - O2 7.788e-16 7.844e-16 -15.109 -15.105 0.003 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.680 -96.761 -0.082 - H2S 0.000e+00 0.000e+00 -96.760 -96.757 0.003 - S-2 0.000e+00 0.000e+00 -101.624 -101.928 -0.304 -S(6) 1.204e-02 - SO4-2 7.750e-03 3.837e-03 -2.111 -2.416 -0.305 - CaSO4 4.294e-03 4.325e-03 -2.367 -2.364 0.003 - HSO4- 3.865e-07 3.225e-07 -6.413 -6.491 -0.079 - CaHSO4+ 1.809e-08 1.510e-08 -7.742 -7.821 -0.079 + OH- 7.173e-007 5.944e-007 -6.144 -6.226 -0.082 + H+ 3.154e-007 2.720e-007 -6.501 -6.565 -0.064 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Ca 1.204e-002 + Ca+2 7.750e-003 3.893e-003 -2.111 -2.410 -0.299 + CaSO4 4.294e-003 4.325e-003 -2.367 -2.364 0.003 + CaHSO4+ 1.809e-008 1.510e-008 -7.742 -7.821 -0.079 + CaOH+ 2.846e-009 2.375e-009 -8.546 -8.624 -0.079 +H(0) 1.223e-032 + H2 6.114e-033 6.158e-033 -32.214 -32.211 0.003 +O(0) 1.584e-015 + O2 7.922e-016 7.979e-016 -15.101 -15.098 0.003 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -96.694 -96.776 -0.082 + H2S 0.000e+000 0.000e+000 -96.775 -96.772 0.003 + S-2 0.000e+000 0.000e+000 -101.639 -101.943 -0.304 +S(6) 1.204e-002 + SO4-2 7.750e-003 3.837e-003 -2.111 -2.416 -0.305 + CaSO4 4.294e-003 4.325e-003 -2.367 -2.364 0.003 + HSO4- 3.865e-007 3.225e-007 -6.413 -6.491 -0.079 + CaHSO4+ 1.809e-008 1.510e-008 -7.742 -7.821 -0.079 ------------------------------Saturation indices------------------------------- @@ -3851,11 +3862,11 @@ S(6) 1.204e-02 Anhydrite 0.00 -4.83 -4.83 CaSO4 Gypsum -0.13 -4.83 -4.70 CaSO4:2H2O - H2(g) -28.88 -32.21 -3.32 H2 + H2(g) -28.89 -32.21 -3.32 H2 H2O(g) -0.48 -0.00 0.48 H2O - H2S(g) -95.31 -96.76 -1.44 H2S - O2(g) -12.01 -15.11 -3.09 O2 - Sulfur -71.82 -67.87 3.95 S + H2S(g) -95.33 -96.77 -1.44 H2S + O2(g) -12.01 -15.10 -3.09 O2 + Sulfur -71.84 -67.88 3.95 S Reaction step 48. @@ -3869,15 +3880,15 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.84 -4.84 1.000e+00 1.988e+00 9.878e-01 -Gypsum -0.14 -4.84 -4.70 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.84 -4.84 1.000e+000 1.988e+000 9.878e-001 +Gypsum -0.14 -4.84 -4.70 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.176e-02 1.219e-02 - S 1.176e-02 1.219e-02 + Ca 1.176e-002 1.219e-002 + S 1.176e-002 1.219e-002 ----------------------------Description of solution---------------------------- @@ -3886,50 +3897,50 @@ Gypsum -0.14 -4.84 -4.70 1.000e+00 0 -1.000e+00 Specific Conductance (uS/cm, 72 oC) = 3583 Density (g/cm3) = 0.97915 Activity of water = 1.000 - Ionic strength = 3.034e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.034e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 72.00 - Electrical balance (eq) = -1.056e-10 + Electrical balance (eq) = -1.056e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 - Total H = 1.150124e+02 - Total O = 5.755497e+01 + Total H = 1.150124e+002 + Total O = 5.755497e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 7.359e-07 6.106e-07 -6.133 -6.214 -0.081 - H+ 3.218e-07 2.777e-07 -6.492 -6.556 -0.064 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Ca 1.176e-02 - Ca+2 7.586e-03 3.826e-03 -2.120 -2.417 -0.297 - CaSO4 4.178e-03 4.207e-03 -2.379 -2.376 0.003 - CaHSO4+ 1.833e-08 1.531e-08 -7.737 -7.815 -0.078 - CaOH+ 2.736e-09 2.286e-09 -8.563 -8.641 -0.078 -H(0) 1.626e-32 - H2 8.130e-33 8.187e-33 -32.090 -32.087 0.003 -O(0) 1.563e-15 - O2 7.816e-16 7.871e-16 -15.107 -15.104 0.003 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.296 -96.377 -0.081 - H2S 0.000e+00 0.000e+00 -96.371 -96.368 0.003 - S-2 0.000e+00 0.000e+00 -101.229 -101.531 -0.302 -S(6) 1.176e-02 - SO4-2 7.585e-03 3.772e-03 -2.120 -2.423 -0.303 - CaSO4 4.178e-03 4.207e-03 -2.379 -2.376 0.003 - HSO4- 3.984e-07 3.328e-07 -6.400 -6.478 -0.078 - CaHSO4+ 1.833e-08 1.531e-08 -7.737 -7.815 -0.078 + OH- 7.359e-007 6.106e-007 -6.133 -6.214 -0.081 + H+ 3.218e-007 2.777e-007 -6.492 -6.556 -0.064 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Ca 1.176e-002 + Ca+2 7.586e-003 3.826e-003 -2.120 -2.417 -0.297 + CaSO4 4.178e-003 4.207e-003 -2.379 -2.376 0.003 + CaHSO4+ 1.833e-008 1.531e-008 -7.737 -7.815 -0.078 + CaOH+ 2.736e-009 2.286e-009 -8.563 -8.641 -0.078 +H(0) 1.628e-032 + H2 8.139e-033 8.196e-033 -32.089 -32.086 0.003 +O(0) 1.560e-015 + O2 7.800e-016 7.854e-016 -15.108 -15.105 0.003 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -96.294 -96.375 -0.081 + H2S 0.000e+000 0.000e+000 -96.369 -96.366 0.003 + S-2 0.000e+000 0.000e+000 -101.227 -101.529 -0.302 +S(6) 1.176e-002 + SO4-2 7.585e-003 3.772e-003 -2.120 -2.423 -0.303 + CaSO4 4.178e-003 4.207e-003 -2.379 -2.376 0.003 + HSO4- 3.984e-007 3.328e-007 -6.400 -6.478 -0.078 + CaHSO4+ 1.833e-008 1.531e-008 -7.737 -7.815 -0.078 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(345 K, 1 atm) - Anhydrite -0.00 -4.84 -4.84 CaSO4 + Anhydrite 0.00 -4.84 -4.84 CaSO4 Gypsum -0.14 -4.84 -4.70 CaSO4:2H2O H2(g) -28.76 -32.09 -3.33 H2 H2O(g) -0.46 -0.00 0.46 H2O @@ -3949,61 +3960,61 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.86 -4.86 1.000e+00 1.988e+00 9.881e-01 -Gypsum -0.15 -4.86 -4.71 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.86 -4.86 1.000e+000 1.988e+000 9.881e-001 +Gypsum -0.15 -4.86 -4.71 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.149e-02 1.190e-02 - S 1.149e-02 1.190e-02 + Ca 1.149e-002 1.190e-002 + S 1.149e-002 1.190e-002 ----------------------------Description of solution---------------------------- pH = 6.547 Charge balance - pe = 7.769 Adjusted to redox equilibrium + pe = 7.818 Adjusted to redox equilibrium Specific Conductance (uS/cm, 73 oC) = 3559 Density (g/cm3) = 0.97864 Activity of water = 1.000 - Ionic strength = 2.969e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 2.969e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 73.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.150124e+02 - Total O = 5.755382e+01 + Total H = 1.150124e+002 + Total O = 5.755382e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 7.548e-07 6.271e-07 -6.122 -6.203 -0.081 - H+ 3.282e-07 2.835e-07 -6.484 -6.547 -0.064 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Ca 1.149e-02 - Ca+2 7.423e-03 3.759e-03 -2.129 -2.425 -0.295 - CaSO4 4.063e-03 4.091e-03 -2.391 -2.388 0.003 - CaHSO4+ 1.856e-08 1.552e-08 -7.731 -7.809 -0.078 - CaOH+ 2.631e-09 2.200e-09 -8.580 -8.658 -0.078 -H(0) 2.172e-32 - H2 1.086e-32 1.093e-32 -31.964 -31.961 0.003 -O(0) 1.524e-15 - O2 7.620e-16 7.673e-16 -15.118 -15.115 0.003 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.890 -95.971 -0.081 - H2S 0.000e+00 0.000e+00 -95.959 -95.956 0.003 - S-2 0.000e+00 0.000e+00 -100.811 -101.111 -0.300 -S(6) 1.149e-02 - SO4-2 7.423e-03 3.707e-03 -2.129 -2.431 -0.302 - CaSO4 4.063e-03 4.091e-03 -2.391 -2.388 0.003 - HSO4- 4.106e-07 3.434e-07 -6.387 -6.464 -0.078 - CaHSO4+ 1.856e-08 1.552e-08 -7.731 -7.809 -0.078 + OH- 7.548e-007 6.271e-007 -6.122 -6.203 -0.081 + H+ 3.282e-007 2.835e-007 -6.484 -6.547 -0.064 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Ca 1.149e-002 + Ca+2 7.423e-003 3.759e-003 -2.129 -2.425 -0.295 + CaSO4 4.063e-003 4.091e-003 -2.391 -2.388 0.003 + CaHSO4+ 1.856e-008 1.552e-008 -7.731 -7.809 -0.078 + CaOH+ 2.631e-009 2.200e-009 -8.580 -8.658 -0.078 +H(0) 1.734e-032 + H2 8.668e-033 8.727e-033 -32.062 -32.059 0.003 +O(0) 2.392e-015 + O2 1.196e-015 1.204e-015 -14.922 -14.919 0.003 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -96.281 -96.362 -0.081 + H2S 0.000e+000 0.000e+000 -96.351 -96.348 0.003 + S-2 0.000e+000 0.000e+000 -101.202 -101.503 -0.300 +S(6) 1.149e-002 + SO4-2 7.423e-003 3.707e-003 -2.129 -2.431 -0.302 + CaSO4 4.063e-003 4.091e-003 -2.391 -2.388 0.003 + HSO4- 4.106e-007 3.434e-007 -6.387 -6.464 -0.078 + CaHSO4+ 1.856e-008 1.552e-008 -7.731 -7.809 -0.078 ------------------------------Saturation indices------------------------------- @@ -4011,11 +4022,11 @@ S(6) 1.149e-02 Anhydrite 0.00 -4.86 -4.86 CaSO4 Gypsum -0.15 -4.86 -4.71 CaSO4:2H2O - H2(g) -28.63 -31.96 -3.33 H2 + H2(g) -28.73 -32.06 -3.33 H2 H2O(g) -0.44 -0.00 0.44 H2O - H2S(g) -94.49 -95.96 -1.46 H2S - O2(g) -12.02 -15.12 -3.09 O2 - Sulfur -71.24 -67.32 3.92 S + H2S(g) -94.89 -96.35 -1.46 H2S + O2(g) -11.82 -14.92 -3.09 O2 + Sulfur -71.53 -67.62 3.92 S Reaction step 50. @@ -4029,73 +4040,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.87 -4.87 1.000e+00 1.988e+00 9.884e-01 -Gypsum -0.16 -4.87 -4.71 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.87 -4.87 1.000e+000 1.988e+000 9.884e-001 +Gypsum -0.16 -4.87 -4.71 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.121e-02 1.162e-02 - S 1.121e-02 1.162e-02 + Ca 1.121e-002 1.162e-002 + S 1.121e-002 1.162e-002 ----------------------------Description of solution---------------------------- pH = 6.539 Charge balance - pe = 7.717 Adjusted to redox equilibrium + pe = 7.766 Adjusted to redox equilibrium Specific Conductance (uS/cm, 74 oC) = 3535 Density (g/cm3) = 0.97814 Activity of water = 1.000 - Ionic strength = 2.905e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 2.905e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 74.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.150124e+02 - Total O = 5.755268e+01 + Total H = 1.150124e+002 + Total O = 5.755268e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 7.741e-07 6.439e-07 -6.111 -6.191 -0.080 - H+ 3.347e-07 2.893e-07 -6.475 -6.539 -0.063 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Ca 1.121e-02 - Ca+2 7.263e-03 3.693e-03 -2.139 -2.433 -0.294 - CaSO4 3.950e-03 3.976e-03 -2.403 -2.401 0.003 - CaHSO4+ 1.878e-08 1.572e-08 -7.726 -7.803 -0.077 - CaOH+ 2.530e-09 2.118e-09 -8.597 -8.674 -0.077 -H(0) 2.847e-32 - H2 1.423e-32 1.433e-32 -31.847 -31.844 0.003 -O(0) 1.537e-15 - O2 7.687e-16 7.738e-16 -15.114 -15.111 0.003 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.516 -95.596 -0.080 - H2S 0.000e+00 0.000e+00 -95.579 -95.576 0.003 - S-2 0.000e+00 0.000e+00 -100.425 -100.723 -0.299 -S(6) 1.121e-02 - SO4-2 7.262e-03 3.642e-03 -2.139 -2.439 -0.300 - CaSO4 3.950e-03 3.976e-03 -2.403 -2.401 0.003 - HSO4- 4.230e-07 3.541e-07 -6.374 -6.451 -0.077 - CaHSO4+ 1.878e-08 1.572e-08 -7.726 -7.803 -0.077 + OH- 7.741e-007 6.439e-007 -6.111 -6.191 -0.080 + H+ 3.347e-007 2.893e-007 -6.475 -6.539 -0.063 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Ca 1.121e-002 + Ca+2 7.263e-003 3.693e-003 -2.139 -2.433 -0.294 + CaSO4 3.950e-003 3.976e-003 -2.403 -2.401 0.003 + CaHSO4+ 1.878e-008 1.572e-008 -7.726 -7.803 -0.077 + CaOH+ 2.530e-009 2.118e-009 -8.597 -8.674 -0.077 +H(0) 2.277e-032 + H2 1.139e-032 1.146e-032 -31.944 -31.941 0.003 +O(0) 2.403e-015 + O2 1.202e-015 1.210e-015 -14.920 -14.917 0.003 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -95.904 -95.984 -0.080 + H2S 0.000e+000 0.000e+000 -95.967 -95.964 0.003 + S-2 0.000e+000 0.000e+000 -100.813 -101.111 -0.299 +S(6) 1.121e-002 + SO4-2 7.262e-003 3.642e-003 -2.139 -2.439 -0.300 + CaSO4 3.950e-003 3.976e-003 -2.403 -2.401 0.003 + HSO4- 4.230e-007 3.541e-007 -6.374 -6.451 -0.077 + CaHSO4+ 1.878e-008 1.572e-008 -7.726 -7.803 -0.077 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(347 K, 1 atm) - Anhydrite -0.00 -4.87 -4.87 CaSO4 + Anhydrite 0.00 -4.87 -4.87 CaSO4 Gypsum -0.16 -4.87 -4.71 CaSO4:2H2O - H2(g) -28.51 -31.84 -3.33 H2 + H2(g) -28.61 -31.94 -3.33 H2 H2O(g) -0.42 -0.00 0.42 H2O - H2S(g) -94.11 -95.58 -1.47 H2S - O2(g) -12.01 -15.11 -3.10 O2 - Sulfur -70.96 -67.06 3.90 S + H2S(g) -94.49 -95.96 -1.47 H2S + O2(g) -11.82 -14.92 -3.10 O2 + Sulfur -71.25 -67.36 3.90 S Reaction step 51. @@ -4109,73 +4120,73 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.89 -4.89 1.000e+00 1.989e+00 9.887e-01 -Gypsum -0.17 -4.89 -4.72 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.89 -4.89 1.000e+000 1.989e+000 9.887e-001 +Gypsum -0.17 -4.89 -4.72 1.000e+000 0 -1.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.094e-02 1.134e-02 - S 1.094e-02 1.134e-02 + Ca 1.094e-002 1.134e-002 + S 1.094e-002 1.134e-002 ----------------------------Description of solution---------------------------- pH = 6.530 Charge balance - pe = 7.666 Adjusted to redox equilibrium + pe = 7.664 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 3509 Density (g/cm3) = 0.97764 Activity of water = 1.000 - Ionic strength = 2.841e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 1.044e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 2.841e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.044e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 75.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.150124e+02 - Total O = 5.755156e+01 + Total H = 1.150124e+002 + Total O = 5.755156e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 7.935e-07 6.609e-07 -6.100 -6.180 -0.079 - H+ 3.412e-07 2.952e-07 -6.467 -6.530 -0.063 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Ca 1.094e-02 - Ca+2 7.104e-03 3.627e-03 -2.149 -2.440 -0.292 - CaSO4 3.838e-03 3.863e-03 -2.416 -2.413 0.003 - CaHSO4+ 1.900e-08 1.592e-08 -7.721 -7.798 -0.077 - CaOH+ 2.432e-09 2.039e-09 -8.614 -8.691 -0.077 -H(0) 3.724e-32 - H2 1.862e-32 1.874e-32 -31.730 -31.727 0.003 -O(0) 1.552e-15 - O2 7.762e-16 7.813e-16 -15.110 -15.107 0.003 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.145 -95.224 -0.079 - H2S 0.000e+00 0.000e+00 -95.202 -95.199 0.003 - S-2 0.000e+00 0.000e+00 -100.042 -100.339 -0.297 -S(6) 1.094e-02 - SO4-2 7.103e-03 3.579e-03 -2.149 -2.446 -0.298 - CaSO4 3.838e-03 3.863e-03 -2.416 -2.413 0.003 - HSO4- 4.356e-07 3.651e-07 -6.361 -6.438 -0.077 - CaHSO4+ 1.900e-08 1.592e-08 -7.721 -7.798 -0.077 + OH- 7.935e-007 6.609e-007 -6.100 -6.180 -0.079 + H+ 3.412e-007 2.952e-007 -6.467 -6.530 -0.063 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Ca 1.094e-002 + Ca+2 7.104e-003 3.627e-003 -2.149 -2.440 -0.292 + CaSO4 3.838e-003 3.863e-003 -2.416 -2.413 0.003 + CaHSO4+ 1.900e-008 1.592e-008 -7.721 -7.798 -0.077 + CaOH+ 2.432e-009 2.039e-009 -8.614 -8.691 -0.077 +H(0) 3.755e-032 + H2 1.877e-032 1.890e-032 -31.726 -31.724 0.003 +O(0) 1.527e-015 + O2 7.637e-016 7.687e-016 -15.117 -15.114 0.003 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -95.131 -95.210 -0.079 + H2S 0.000e+000 0.000e+000 -95.188 -95.185 0.003 + S-2 0.000e+000 0.000e+000 -100.028 -100.325 -0.297 +S(6) 1.094e-002 + SO4-2 7.103e-003 3.579e-003 -2.149 -2.446 -0.298 + CaSO4 3.838e-003 3.863e-003 -2.416 -2.413 0.003 + HSO4- 4.356e-007 3.651e-007 -6.361 -6.438 -0.077 + CaHSO4+ 1.900e-008 1.592e-008 -7.721 -7.798 -0.077 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 1 atm) - Anhydrite -0.00 -4.89 -4.89 CaSO4 + Anhydrite 0.00 -4.89 -4.89 CaSO4 Gypsum -0.17 -4.89 -4.72 CaSO4:2H2O - H2(g) -28.39 -31.73 -3.34 H2 + H2(g) -28.39 -31.72 -3.34 H2 H2O(g) -0.40 -0.00 0.40 H2O - H2S(g) -93.72 -95.20 -1.48 H2S - O2(g) -12.01 -15.11 -3.10 O2 - Sulfur -70.69 -66.81 3.88 S + H2S(g) -93.71 -95.19 -1.48 H2S + O2(g) -12.02 -15.11 -3.10 O2 + Sulfur -70.68 -66.80 3.88 S ------------------ diff --git a/ex2.sel b/ex2.sel index 3ce15102..71007ed5 100644 --- a/ex2.sel +++ b/ex2.sel @@ -1,53 +1,53 @@ sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 - 1 react 1 -99 0 1 7.06676 10.6858 25.000 -0.2197 0.0000 - 1 react 1 -99 0 2 7.05329 10.6167 26.000 -0.2157 0.0000 - 1 react 1 -99 0 3 7.03993 10.5472 27.000 -0.2115 0.0000 - 1 react 1 -99 0 4 7.02667 10.4794 28.000 -0.2071 0.0000 - 1 react 1 -99 0 5 7.01353 10.4117 29.000 -0.2025 -0.0000 - 1 react 1 -99 0 6 7.00051 10.3533 30.000 -0.1977 0.0000 - 1 react 1 -99 0 7 6.9876 10.2767 31.000 -0.1928 0.0000 - 1 react 1 -99 0 8 6.97482 10.2106 32.000 -0.1877 -0.0000 - 1 react 1 -99 0 9 6.96217 10.1506 33.000 -0.1824 0.0000 - 1 react 1 -99 0 10 6.94965 10.0794 34.000 -0.1769 0.0000 - 1 react 1 -99 0 11 6.93726 10.0126 35.000 -0.1713 -0.0000 - 1 react 1 -99 0 12 6.925 9.94892 36.000 -0.1655 -0.0000 - 1 react 1 -99 0 13 6.91288 9.88309 37.000 -0.1595 -0.0000 - 1 react 1 -99 0 14 6.90089 9.81981 38.000 -0.1533 -0.0000 - 1 react 1 -99 0 15 6.88905 9.76882 39.000 -0.1470 0.0000 - 1 react 1 -99 0 16 6.87734 9.69217 40.000 -0.1406 0.0000 - 1 react 1 -99 0 17 6.86578 9.62821 41.000 -0.1340 -0.0000 - 1 react 1 -99 0 18 6.85435 9.56599 42.000 -0.1272 -0.0000 - 1 react 1 -99 0 19 6.84307 9.50402 43.000 -0.1203 0.0000 - 1 react 1 -99 0 20 6.83193 9.44218 44.000 -0.1132 0.0000 - 1 react 1 -99 0 21 6.82093 9.37811 45.000 -0.1060 0.0000 - 1 react 1 -99 0 22 6.81008 9.31601 46.000 -0.0986 0.0000 - 1 react 1 -99 0 23 6.79936 9.25508 47.000 -0.0911 -0.0000 - 1 react 1 -99 0 24 6.78879 9.19389 48.000 -0.0835 0.0000 - 1 react 1 -99 0 25 6.77836 9.1336 49.000 -0.0757 0.0000 - 1 react 1 -99 0 26 6.76807 9.07108 50.000 -0.0678 -0.0000 - 1 react 1 -99 0 27 6.75793 9.01079 51.000 -0.0597 -0.0000 - 1 react 1 -99 0 28 6.74792 8.95305 52.000 -0.0515 0.0000 - 1 react 1 -99 0 29 6.73806 8.89279 53.000 -0.0432 -0.0000 - 1 react 1 -99 0 30 6.72833 8.83192 54.000 -0.0347 0.0000 - 1 react 1 -99 0 31 6.71874 8.77263 55.000 -0.0261 0.0000 - 1 react 1 -99 0 32 6.7093 8.71757 56.000 -0.0174 0.0000 - 1 react 1 -99 0 33 6.69999 8.70405 57.000 -0.0085 -0.0000 - 1 react 1 -99 0 34 6.69076 8.58975 58.000 0.0000 -0.0004 - 1 react 1 -99 0 35 6.68054 8.5322 59.000 0.0000 -0.0095 - 1 react 1 -99 0 36 6.67043 8.47682 60.000 0.0000 -0.0187 - 1 react 1 -99 0 37 6.66041 8.42234 61.000 0.0000 -0.0280 - 1 react 1 -99 0 38 6.65049 8.36438 62.000 0.0000 -0.0375 - 1 react 1 -99 0 39 6.64066 8.35744 63.000 0.0000 -0.0471 - 1 react 1 -99 0 40 6.63093 8.254 64.000 0.0000 -0.0567 - 1 react 1 -99 0 41 6.62129 8.20879 65.000 0.0000 -0.0665 - 1 react 1 -99 0 42 6.61175 8.19253 66.000 0.0000 -0.0764 - 1 react 1 -99 0 43 6.6023 8.09257 67.000 0.0000 -0.0864 - 1 react 1 -99 0 44 6.59294 8.03756 68.000 0.0000 -0.0966 - 1 react 1 -99 0 45 6.58367 7.98331 69.000 0.0000 -0.1068 - 1 react 1 -99 0 46 6.57449 7.93069 70.000 0.0000 -0.1171 - 1 react 1 -99 0 47 6.5654 7.87687 71.000 0.0000 -0.1276 - 1 react 1 -99 0 48 6.55641 7.82424 72.000 0.0000 -0.1381 - 1 react 1 -99 0 49 6.5475 7.76874 73.000 0.0000 -0.1488 - 1 react 1 -99 0 50 6.53867 7.71721 74.000 0.0000 -0.1595 - 1 react 1 -99 0 51 6.52994 7.66605 75.000 0.0000 -0.1704 + 1 react 1 -99 0 1 7.06676 10.685 25.000 -0.2197 0.0000 + 1 react 1 -99 0 2 7.05329 10.6165 26.000 -0.2157 0.0000 + 1 react 1 -99 0 3 7.03993 10.5481 27.000 -0.2115 0.0000 + 1 react 1 -99 0 4 7.02667 10.4786 28.000 -0.2071 0.0000 + 1 react 1 -99 0 5 7.01353 10.4112 29.000 -0.2025 0.0000 + 1 react 1 -99 0 6 7.00051 10.3447 30.000 -0.1977 0.0000 + 1 react 1 -99 0 7 6.9876 10.278 31.000 -0.1928 0.0000 + 1 react 1 -99 0 8 6.97482 10.2111 32.000 -0.1877 0.0000 + 1 react 1 -99 0 9 6.96217 10.144 33.000 -0.1824 0.0000 + 1 react 1 -99 0 10 6.94965 10.0778 34.000 -0.1769 0.0000 + 1 react 1 -99 0 11 6.93726 10.013 35.000 -0.1713 0.0000 + 1 react 1 -99 0 12 6.925 9.94838 36.000 -0.1655 0.0000 + 1 react 1 -99 0 13 6.91288 9.88322 37.000 -0.1595 0.0000 + 1 react 1 -99 0 14 6.90089 9.81904 38.000 -0.1533 0.0000 + 1 react 1 -99 0 15 6.88905 9.75576 39.000 -0.1470 0.0000 + 1 react 1 -99 0 16 6.87734 9.69402 40.000 -0.1406 0.0000 + 1 react 1 -99 0 17 6.86578 9.63016 41.000 -0.1340 0.0000 + 1 react 1 -99 0 18 6.85435 9.56453 42.000 -0.1272 0.0000 + 1 react 1 -99 0 19 6.84307 9.50311 43.000 -0.1203 0.0000 + 1 react 1 -99 0 20 6.83193 9.4401 44.000 -0.1132 0.0000 + 1 react 1 -99 0 21 6.82093 9.37752 45.000 -0.1060 0.0000 + 1 react 1 -99 0 22 6.81008 9.31656 46.000 -0.0986 0.0000 + 1 react 1 -99 0 23 6.79936 9.25693 47.000 -0.0911 0.0000 + 1 react 1 -99 0 24 6.78879 9.19396 48.000 -0.0835 0.0000 + 1 react 1 -99 0 25 6.77836 9.14114 49.000 -0.0757 0.0000 + 1 react 1 -99 0 26 6.76807 8.98281 50.000 -0.0678 0.0000 + 1 react 1 -99 0 27 6.75793 9.05938 51.000 -0.0597 0.0000 + 1 react 1 -99 0 28 6.74792 8.95351 52.000 -0.0515 0.0000 + 1 react 1 -99 0 29 6.73806 8.89285 53.000 -0.0432 0.0000 + 1 react 1 -99 0 30 6.72833 8.83349 54.000 -0.0347 0.0000 + 1 react 1 -99 0 31 6.71874 8.77459 55.000 -0.0261 0.0000 + 1 react 1 -99 0 32 6.7093 8.71629 56.000 -0.0174 0.0000 + 1 react 1 -99 0 33 6.69999 8.6575 57.000 -0.0085 0.0000 + 1 react 1 -99 0 34 6.69076 8.63801 58.000 0.0000 -0.0004 + 1 react 1 -99 0 35 6.68054 8.53344 59.000 0.0000 -0.0095 + 1 react 1 -99 0 36 6.67043 8.52512 60.000 0.0000 -0.0187 + 1 react 1 -99 0 37 6.66041 8.42249 61.000 0.0000 -0.0280 + 1 react 1 -99 0 38 6.65049 8.36439 62.000 0.0000 -0.0375 + 1 react 1 -99 0 39 6.64066 8.32984 63.000 0.0000 -0.0471 + 1 react 1 -99 0 40 6.63093 8.25431 64.000 0.0000 -0.0567 + 1 react 1 -99 0 41 6.62129 8.19861 65.000 0.0000 -0.0665 + 1 react 1 -99 0 42 6.61175 8.14458 66.000 0.0000 -0.0764 + 1 react 1 -99 0 43 6.6023 8.09148 67.000 0.0000 -0.0864 + 1 react 1 -99 0 44 6.59294 8.03889 68.000 0.0000 -0.0966 + 1 react 1 -99 0 45 6.58367 7.98353 69.000 0.0000 -0.1068 + 1 react 1 -99 0 46 6.57449 7.9304 70.000 0.0000 -0.1171 + 1 react 1 -99 0 47 6.5654 7.87873 71.000 0.0000 -0.1276 + 1 react 1 -99 0 48 6.55641 7.82401 72.000 0.0000 -0.1381 + 1 react 1 -99 0 49 6.5475 7.81767 73.000 0.0000 -0.1488 + 1 react 1 -99 0 50 6.53867 7.76571 74.000 0.0000 -0.1595 + 1 react 1 -99 0 51 6.52994 7.66429 75.000 0.0000 -0.1704 diff --git a/ex20-c13.dat b/ex20-c13.dat new file mode 100644 index 00000000..e3f905bf --- /dev/null +++ b/ex20-c13.dat @@ -0,0 +1,8 @@ +X Netpath +0.0025 -13.361 +0.005 -9.34 +0.010 -4.74 +0.020 -1.96 +0.030 -1.46 +0.040 -1.37 +0.050 -1.355 \ No newline at end of file diff --git a/ex20-c14.dat b/ex20-c14.dat new file mode 100644 index 00000000..c1f05442 --- /dev/null +++ b/ex20-c14.dat @@ -0,0 +1,8 @@ +X Netpath +0.0025 58.574 +0.005 38.06 +0.010 16.073 +0.020 2.87 +0.030 0.51 +0.040 0.09 +0.050 0.017 \ No newline at end of file diff --git a/ex20a b/ex20a new file mode 100644 index 00000000..ab5df5d8 --- /dev/null +++ b/ex20a @@ -0,0 +1,36 @@ +DATABASE ../database/iso.dat +TITLE Example 20a.--Calculate carbonate solid solution +PRINT + -censor_species 1e-006 +SOLUTION 1 # water to find composition of marine carbonate + pH 8.2 + Na 1 charge + Ca 10 Calcite 0 + C 2 + [13C] 0 # permil + [14C] 0 # pmc + D 0 # permil + [18O] 0 # permil +END +SOLID_SOLUTION 1 No [14C] +Calcite + -comp Calcite 0 + -comp CaCO2[18O](s) 0 + -comp CaCO[18O]2(s) 0 + -comp CaC[18O]3(s) 0 + -comp Ca[13C]O3(s) 0 + -comp Ca[13C]O2[18O](s) 0 + -comp Ca[13C]O[18O]2(s) 0 + -comp Ca[13C][18O]3(s) 0 +END +RUN_CELLS + -cells 1 +USER_PRINT +-start + 10 PRINT pad("Component", 20), "Mole fraction" + 20 t = LIST_S_S("Calcite", count, name$, moles) + 30 for i = 1 to count + 40 PRINT pad(name$(i),20), moles(i)/t + 50 next i +-end +END diff --git a/ex20a.out b/ex20a.out new file mode 100644 index 00000000..4df9778d --- /dev/null +++ b/ex20a.out @@ -0,0 +1,453 @@ + Input file: ../examples/ex20a + Output file: ex20a.out +Database file: ../database/iso.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + SOLUTION_MASTER_SPECIES + ISOTOPES + ISOTOPE_RATIOS + ISOTOPE_ALPHAS + NAMED_EXPRESSIONS + CALCULATE_VALUES + CALCULATE_VALUES + SOLUTION_SPECIES + PHASES +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + DATABASE ../database/iso.dat + TITLE Example 20a.--Calculate carbonate solid solution + PRINT + censor_species 1e-006 + SOLUTION 1 # water to find composition of marine carbonate + pH 8.2 + Na 1 charge + Ca 10 Calcite 0 + C 2 + [13C] 0 # permil + [14C] 0 # pmc + D 0 # permil + [18O] 0 # permil + END +----- +TITLE +----- + + Example 20a.--Calculate carbonate solid solution + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------------Isotopes------------------------------------ + + Isotope Molality Moles Ratio Units + + H 1.10997e+002 1.10997e+002 + D 1.72889e-002 1.72889e-002 0.00000e+000 permil + T 0.00000e+000 0.00000e+000 0.00000e+000 TU + + C 1.97789e-003 1.97789e-003 + [13C] 2.21132e-005 2.21132e-005 0.00000e+000 permil + [14C] 0.00000e+000 0.00000e+000 0.00000e+000 pmc + + O 5.54011e+001 5.54011e+001 + [18O] 1.11090e-001 1.11090e-001 0.00000e+000 permil + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.000e-003 2.000e-003 + Ca 3.089e-004 3.089e-004 Equilibrium with Calcite + Na 1.380e-003 1.380e-003 Charge balance + +----------------------------Description of solution---------------------------- + + pH = 8.200 + pe = 4.000 + Activity of water = 1.000 + Ionic strength = 2.294e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.998e-003 + Total CO2 (mol/kg) = 2.000e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 1.660e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 + Total H = 1.109971e+002 + Total O = 5.540110e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.673e-006 1.586e-006 -5.776 -5.800 -0.023 + H3O+ 6.628e-009 6.310e-009 -8.179 -8.200 -0.021 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -77.792 -77.792 0.000 +C(4) 2.000e-003 + HCO3- 1.944e-003 1.844e-003 -2.711 -2.734 -0.023 + CO2 2.615e-005 2.616e-005 -4.583 -4.582 0.000 + CO3-2 1.693e-005 1.371e-005 -4.771 -4.863 -0.092 + CaHCO3+ 5.989e-006 5.687e-006 -5.223 -5.245 -0.022 + CaCO3 5.562e-006 5.565e-006 -5.255 -5.255 0.000 + NaHCO3 1.356e-006 1.356e-006 -5.868 -5.868 0.000 + NaCO3- 3.520e-007 3.339e-007 -6.453 -6.476 -0.023 +Ca 3.089e-004 + Ca+2 2.974e-004 2.417e-004 -3.527 -3.617 -0.090 + CaHCO3+ 5.989e-006 5.687e-006 -5.223 -5.245 -0.022 + CaCO3 5.562e-006 5.565e-006 -5.255 -5.255 0.000 +H(0) 5.634e-028 + H2 2.817e-028 2.819e-028 -27.550 -27.550 0.000 +Na 1.380e-003 + Na+ 1.379e-003 1.308e-003 -2.861 -2.883 -0.023 + NaHCO3 1.356e-006 1.356e-006 -5.868 -5.868 0.000 + NaCO3- 3.520e-007 3.339e-007 -6.453 -6.476 -0.023 +O(0) 1.049e-037 + O2 5.243e-038 5.246e-038 -37.280 -37.280 0.000 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Calcite -0.00 -8.48 -8.48 CaCO3 + CH4(g) -74.93 -77.79 -2.86 CH4 + CO2(g) -3.11 -4.58 -1.47 CO2 + H2(g) -24.40 -27.55 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -34.39 -37.28 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLID_SOLUTION 1 No [14C] + Calcite + component Calcite 0 + component CaCO2[18O](s) 0 + component CaCO[18O]2(s) 0 + component CaC[18O]3(s) 0 + component Ca[13C]O3(s) 0 + component Ca[13C]O2[18O](s) 0 + component Ca[13C]O[18O]2(s) 0 + component Ca[13C][18O]3(s) 0 + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + RUN_CELLS + -cells 1 + USER_PRINT + start + 10 PRINT pad("Component", 20), "Mole fraction" + 20 t = LIST_S_S("Calcite", count, name$, moles) + 30 for i = 1 to count + 40 PRINT pad(name$(i),20), moles(i)/t + 50 next i + end + END +-------------------------- +Beginning of run as cells. +-------------------------- + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using solid solution assemblage 1. No [14C] + +----------------------------------User print----------------------------------- + +Component Mole fraction +Calcite 9.8283e-001 +Ca[13C]O3(s) 1.1011e-002 +CaCO2[18O](s) 6.0825e-003 +Ca[13C]O2[18O](s) 6.8147e-005 +CaCO[18O]2(s) 1.2548e-005 +Ca[13C]O[18O]2(s) 1.4058e-007 +CaC[18O]3(s) 8.6284e-009 +Ca[13C][18O]3(s) 9.6671e-011 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.54e-007 + Calcite 2.49e-007 2.49e-007 9.83e-001 + CaCO2[18O](s) 1.54e-009 1.54e-009 6.08e-003 + CaCO[18O]2(s) 3.18e-012 3.18e-012 1.25e-005 + CaC[18O]3(s) 2.19e-015 2.19e-015 8.63e-009 + Ca[13C]O3(s) 2.79e-009 2.79e-009 1.10e-002 + Ca[13C]O2[18O](s) 1.73e-011 1.73e-011 6.81e-005 + Ca[13C]O[18O]2(s) 3.56e-014 3.56e-014 1.41e-007 + Ca[13C][18O]3(s) 2.45e-017 2.45e-017 9.67e-011 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(D) 1.55760e-004 4.4409e-013 permil + R(18O) 2.00520e-003 -3.9446e-007 permil + R(13C) 1.11802e-002 -0.00026756 permil + R(D) H2O(l) 1.55760e-004 1.138e-005 permil + R(18O) H2O(l) 2.00520e-003 -3.9135e-005 permil + R(D) OH- 3.70888e-005 -761.88 permil + R(18O) OH- 1.93086e-003 -37.072 permil + R(D) H3O+ 1.62250e-004 41.665 permil + R(18O) H3O+ 2.05157e-003 23.123 permil + R(D) H2(aq) 1.55760e-004 1.138e-005 permil + R(13C) CO2(aq) 1.10852e-002 -8.4965 permil + R(18O) CO2(aq) 2.08959e-003 42.084 permil + R(D) HCO3- 1.55760e-004 1.1382e-005 permil + R(18O) HCO3- 2.00520e-003 -3.9135e-005 permil + R(13C) HCO3- 1.11816e-002 0.12943 permil + R(18O) CO3-2 2.00520e-003 -3.9137e-005 permil + R(13C) CO3-2 1.11656e-002 -1.3058 permil + R(D) CH4(aq) 1.55760e-004 1.138e-005 permil + R(13C) CH4(aq) 1.10852e-002 -8.4965 permil + R(18O) Calcite 2.06293e-003 28.79 permil + R(13C) Calcite 1.12038e-002 2.1103 permil + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha D OH-/H2O(l) 0.23812 -1435 -1435 +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha D H3O+/H2O(l) 1.0417 40.82 40.82 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha D H2(aq)/H2O(l) 1 4.4409e-013 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha D HCO3-/H2O(l) 1 2.258e-009 0 +Alpha 18O HCO3-/H2O(l) 1 3.1086e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 18O CO3-2/H2O(l) 1 -1.551e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha D CH4(aq)/H2O(l) 1 3.7081e-011 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 2.218e-005 2.211e-005 + [18O] 1.114e-001 1.111e-001 + C 1.984e-003 1.978e-003 + Ca 3.097e-004 3.087e-004 + D 1.734e-002 1.729e-002 + Na 1.385e-003 1.380e-003 + +----------------------------Description of solution---------------------------- + + pH = 8.199 Charge balance + pe = -2.896 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 2.300e-003 + Mass of water (kg) = 9.968e-001 + Total alkalinity (eq/kg) = 2.004e-003 + Total CO2 (mol/kg) = 1.984e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 1.660e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 33 + Total H = 1.109971e+002 + Total O = 5.540110e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.661e-006 1.575e-006 -5.780 -5.803 -0.023 + H3O+ 6.648e-009 6.328e-009 -8.177 -8.199 -0.021 + H2O 5.556e+001 9.977e-001 1.745 -0.001 0.000 +C(-4) 2.475e-023 + CH4 2.474e-023 2.475e-023 -22.607 -22.606 0.000 + CH3D 1.541e-026 1.542e-026 -25.812 -25.812 0.000 +C(4) 1.984e-003 + HCO3- 1.916e-003 1.818e-003 -2.718 -2.741 -0.023 + CO2 2.597e-005 2.598e-005 -4.586 -4.585 0.000 + CO3-2 1.661e-005 1.344e-005 -4.780 -4.872 -0.092 + CaHCO3+ 5.916e-006 5.618e-006 -5.228 -5.250 -0.023 + CaCO3 5.466e-006 5.469e-006 -5.262 -5.262 0.000 + HCO[18O]O- 3.842e-006 3.645e-006 -5.415 -5.438 -0.023 + HC[18O]O2- 3.842e-006 3.645e-006 -5.415 -5.438 -0.023 + HCO2[18O]- 3.842e-006 3.645e-006 -5.415 -5.438 -0.023 + NaHCO3 1.341e-006 1.341e-006 -5.873 -5.872 0.000 + NaCO3- 3.463e-007 3.285e-007 -6.460 -6.483 -0.023 + DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023 + CO[18O] 1.085e-007 1.086e-007 -6.964 -6.964 0.000 + CO2[18O]-2 9.991e-008 8.087e-008 -7.000 -7.092 -0.092 + CaCO2[18O] 3.288e-008 3.290e-008 -7.483 -7.483 0.000 + CaHCO2[18O]+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 + CaHC[18O]O2+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 + CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 + HCO[18O]2- 7.705e-009 7.308e-009 -8.113 -8.136 -0.023 + HC[18O]2O- 7.705e-009 7.308e-009 -8.113 -8.136 -0.023 + HC[18O]O[18O]- 7.705e-009 7.308e-009 -8.113 -8.136 -0.023 + NaHC[18O]O2 2.688e-009 2.690e-009 -8.571 -8.570 0.000 + NaHCO2[18O] 2.688e-009 2.690e-009 -8.571 -8.570 0.000 + NaHCO[18O]O 2.688e-009 2.690e-009 -8.571 -8.570 0.000 + NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023 +Ca 3.097e-004 + Ca+2 2.981e-004 2.422e-004 -3.526 -3.616 -0.090 + CaHCO3+ 5.916e-006 5.618e-006 -5.228 -5.250 -0.023 + CaCO3 5.466e-006 5.469e-006 -5.262 -5.262 0.000 + CaH[13C]O3+ 6.616e-008 6.281e-008 -7.179 -7.202 -0.023 + Ca[13C]O3 6.104e-008 6.107e-008 -7.214 -7.214 0.000 + CaCO2[18O] 3.288e-008 3.290e-008 -7.483 -7.483 0.000 + CaHCO2[18O]+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 + CaHC[18O]O2+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 + CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 + CaDCO3+ 9.216e-010 8.750e-010 -9.035 -9.058 -0.023 + Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000 +D(0) 5.495e-018 + HD 5.494e-018 5.497e-018 -17.260 -17.260 0.000 + D2 4.279e-022 4.281e-022 -21.369 -21.368 0.000 +D(1) 1.734e-002 + HDO 1.731e-002 3.108e-004 -1.762 -3.507 -1.746 + HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746 + D2O 1.348e-006 2.421e-008 -5.870 -7.616 -1.746 + DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023 +H(0) 3.529e-014 + H2 1.764e-014 1.765e-014 -13.754 -13.753 0.000 + HD 5.494e-018 5.497e-018 -17.260 -17.260 0.000 +Na 1.385e-003 + Na+ 1.383e-003 1.312e-003 -2.859 -2.882 -0.023 + NaHCO3 1.341e-006 1.341e-006 -5.873 -5.872 0.000 + NaCO3- 3.463e-007 3.285e-007 -6.460 -6.483 -0.023 + NaH[13C]O3 1.499e-008 1.500e-008 -7.824 -7.824 0.000 + Na[13C]O3- 3.867e-009 3.668e-009 -8.413 -8.436 -0.023 + NaHCO[18O]O 2.688e-009 2.690e-009 -8.571 -8.570 0.000 + NaHC[18O]O2 2.688e-009 2.690e-009 -8.571 -8.570 0.000 + NaHCO2[18O] 2.688e-009 2.690e-009 -8.571 -8.570 0.000 + NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.875 -64.875 0.000 + O[18O] 0.000e+000 0.000e+000 -67.272 -67.272 0.000 +[13C](-4) 2.744e-025 + [13C]H4 2.742e-025 2.743e-025 -24.562 -24.562 0.000 + [13C]H3D 1.708e-028 1.709e-028 -27.767 -27.767 0.000 +[13C](4) 2.218e-005 + H[13C]O3- 2.143e-005 2.032e-005 -4.669 -4.692 -0.023 + [13C]O2 2.879e-007 2.880e-007 -6.541 -6.541 0.000 + [13C]O3-2 1.854e-007 1.501e-007 -6.732 -6.824 -0.092 + CaH[13C]O3+ 6.616e-008 6.281e-008 -7.179 -7.202 -0.023 + Ca[13C]O3 6.104e-008 6.107e-008 -7.214 -7.214 0.000 + H[13C]O2[18O]- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 + H[13C][18O]O2- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 + H[13C]O[18O]O- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 + NaH[13C]O3 1.499e-008 1.500e-008 -7.824 -7.824 0.000 + Na[13C]O3- 3.867e-009 3.668e-009 -8.413 -8.436 -0.023 + D[13C]O3- 3.337e-009 3.166e-009 -8.477 -8.500 -0.023 + [13C]O[18O] 1.203e-009 1.204e-009 -8.920 -8.919 0.000 + [13C]O2[18O]-2 1.116e-009 9.029e-010 -8.953 -9.044 -0.092 + Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000 + CaH[13C][18O]O2+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 + CaH[13C]O[18O]O+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 + CaH[13C]O2[18O]+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 + H[13C][18O]2O- 8.615e-011 8.172e-011 -10.065 -10.088 -0.023 + H[13C][18O]O[18O]- 8.615e-011 8.172e-011 -10.065 -10.088 -0.023 + H[13C]O[18O]2- 8.615e-011 8.172e-011 -10.065 -10.088 -0.023 + NaH[13C]O2[18O] 3.006e-011 3.008e-011 -10.522 -10.522 0.000 + NaH[13C]O[18O]O 3.006e-011 3.008e-011 -10.522 -10.522 0.000 + NaH[13C][18O]O2 3.006e-011 3.008e-011 -10.522 -10.522 0.000 + Na[13C]O2[18O]- 2.326e-011 2.207e-011 -10.633 -10.656 -0.023 +[18O](-2) 1.114e-001 + H2[18O] 1.114e-001 2.001e-003 -0.953 -2.699 -1.746 + HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746 + HCO2[18O]- 3.842e-006 3.645e-006 -5.415 -5.438 -0.023 + HC[18O]O2- 3.842e-006 3.645e-006 -5.415 -5.438 -0.023 + HCO[18O]O- 3.842e-006 3.645e-006 -5.415 -5.438 -0.023 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.272 -67.272 0.000 + [18O]2 0.000e+000 0.000e+000 -70.271 -70.271 0.000 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2 + [13C]D4(g) -36.93 -39.79 -2.86 [13C]D4 + [13C]H2D2(g) -28.54 -32.18 -3.64 [13C]H2D2 + [13C]H3D(g) -24.91 -28.37 -3.46 [13C]H3D + [13C]H4(g) -21.70 -24.56 -2.86 [13C]H4 + [13C]HD3(g) -32.52 -35.98 -3.46 [13C]HD3 + [13C]O2(g) -5.07 -6.54 -1.47 [13C]O2 + [13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O] + [18O]2(g) -67.98 -70.27 -2.29 [18O]2 + C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + CaC[18O]3(s) -8.06 0.10 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CD4(g) -34.98 -37.84 -2.86 CD4 + CH2D2(g) -26.58 -30.22 -3.64 CH2D2 + CH3D(g) -22.95 -26.41 -3.46 CH3D + CH4(g) -19.75 -22.61 -2.86 CH4 + CHD3(g) -30.57 -34.03 -3.46 CHD3 + CO2(g) -3.12 -4.59 -1.47 CO2 + CO[18O](g) -5.50 -7.28 -1.79 CO[18O] + D2(g) -18.22 -21.37 -3.15 D2 + D2[18O](g) -11.89 -10.31 1.58 D2[18O] + D2O(g) -9.19 -7.62 1.58 D2O + H2(g) -10.60 -13.75 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + HD(g) -14.11 -17.56 -3.45 HD + HD[18O](g) -7.75 -6.51 1.25 HD[18O] + HDO(g) -5.05 -3.81 1.24 HDO + O2(g) -61.98 -64.88 -2.89 O2 + O[18O](g) -64.68 -67.57 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + +----------- +End of run. +----------- + diff --git a/ex20b b/ex20b new file mode 100644 index 00000000..e283fb85 --- /dev/null +++ b/ex20b @@ -0,0 +1,158 @@ +DATABASE ../database/iso.dat +TITLE Example 20b.--Isotope evolution. +PRINT + -censor_species 1e-006 +KNOBS + -diagonal_scale + -step 10 + -pe 5 +# +# Open system calculation +# +SOLID_SOLUTION 1 With [14C] +Calcite + -comp Calcite 0 + -comp CaCO2[18O](s) 0 + -comp CaCO[18O]2(s) 0 + -comp CaC[18O]3(s) 0 + -comp Ca[13C]O3(s) 0 + -comp Ca[13C]O2[18O](s) 0 + -comp Ca[13C]O[18O]2(s) 0 + -comp Ca[13C][18O]3(s) 0 + -comp Ca[14C]O3(s) 0 + -comp Ca[14C]O2[18O](s) 0 + -comp Ca[14C]O[18O]2(s) 0 + -comp Ca[14C][18O]3(s) 0 +END +REACTION 1 + Calcite 9.8283e-001 + Ca[13C]O3(s) 1.1011e-002 + CaCO2[18O](s) 6.0825e-003 + Ca[13C]O2[18O](s) 6.8147e-005 + CaCO[18O]2(s) 1.2548e-005 + Ca[13C]O[18O]2(s) 1.4058e-007 + CaC[18O]3(s) 8.6284e-009 + Ca[13C][18O]3(s) 9.6671e-011 + 0.0005 mole +END +USER_PRINT +10 PRINT "Calcite added: ", GET(0) * RXN +USER_GRAPH 1 Example 20 + -headings OPEN-Dissolved OPEN--Calcite + -chart_title "OXYGEN-18" + -axis_titles "MARINE CALCITE REACTED, MOLES" "PERMIL" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis -10 30 a a + -start +10 PUT(GET(0) + 1, 0) +20 PLOT_XY RXN*GET(0),ISO("R(18O)"), color=Red, line_w=2, symbol=None +30 PLOT_XY RXN*GET(0),ISO("R(18O)_Calcite"), color=Green, line_w=2, symbol=None + -end +END +USER_GRAPH 2 Example 20 + -headings OPEN-Dissolved OPEN-Calcite + -chart_title "CARBON-13" + -axis_titles "MARINE CALCITE REACTED, MOLES" "PERMIL" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis -25 5.0 a a + -plot_csv ex20-c13.dat + -start +10 PLOT_XY RXN*GET(0),ISO("R(13C)"), color=Red, line_w=2, symbol=None +20 PLOT_XY RXN*GET(0),ISO("R(13C)_Calcite"), color=Green, line_w=2, symbol=None + -end +END +USER_GRAPH 3 Example 20 + -headings OPEN-Dissolved OPEN-Calcite + -chart_title "CARBON-14" + -axis_titles "MARINE CALCITE REACTED, MOLES" "PERCENT MODERN CARBON" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis 0 100 a a + -plot_csv ex20-c14.dat + -start +10 PLOT_XY RXN*GET(0),ISO("R(14C)"), color=Red, line_w=2, symbol=None +20 PLOT_XY RXN*GET(0),ISO("R(14C)_Calcite"), color=Green, line_w=2, symbol=None + -end +END +SOLUTION 1 + pH 5 charge + pe 10 + C 2 CO2(g) -1.0 + [13C] -25 # permil + [14C] 100 # pmc + [18O] -5 # permil +SELECTED_OUTPUT + -reset false + -file ex20_open +USER_PUNCH +-start +10 FOR i = 1 to 100 +20 PUNCH EOL$ + "USE solution 1" +30 PUNCH EOL$ + "USE solid_solution 1" +40 PUNCH EOL$ + "USE reaction 1" +50 PUNCH EOL$ + "SAVE solution 1" +60 PUNCH EOL$ + "END" +70 NEXT i +-end +END +PRINT + -selected_output false +END +INCLUDE$ ex20_open +END +# +# Closed system calculation +# +USER_GRAPH 1 Oxygen-18 + -headings Closed-Dissolved Closed--Calcite + -start +10 PUT(GET(1) + 1, 1) +20 PLOT_XY RXN*GET(1),ISO("R(18O)"), color=Blue, line_w=0, symbol=Circle +30 PLOT_XY RXN*GET(1),ISO("R(18O)_Calcite"), color=Black, line_w=0, symbol=Circle + -end +END +USER_GRAPH 2 Carbon-13 + -headings Closed-Dissolved Closed-Calcite + -start +10 PLOT_XY RXN*GET(1),ISO("R(13C)"), color=Blue, line_w=2, symbol=None +20 PLOT_XY RXN*GET(1),ISO("R(13C)_Calcite"), color=Black, line_w=2, symbol=None + -end +END +USER_GRAPH 3 Carbon-14 + -headings Closed-Dissolved Closed-Calcite + -start +10 PLOT_XY RXN*GET(1),ISO("R(14C)"), color=Blue, line_w=2, symbol=None +20 PLOT_XY RXN*GET(1),ISO("R(14C)_Calcite"), color=Black, line_w=2, symbol=None + -end +END +USER_PRINT +10 PRINT "Calcite added: ", GET(1), GET(1)*0.0005, RXN +SOLUTION 1 + pH 5 charge + pe 10 + C 2 CO2(g) -1.0 + [13C] -25 # permil + [14C] 100 # pmc + [18O] -5 # permil +END +INCREMENTAL_REACTIONS true +# Alternative to redefinition of REACTION 1 +#REACTION_MODIFY 1 +# -steps +# 0.05 +# -equal_increments 1 +# -count_steps 100 +REACTION 1 + Calcite 9.8283e-001 + Ca[13C]O3(s) 1.1011e-002 + CaCO2[18O](s) 6.0825e-003 + Ca[13C]O2[18O](s) 6.8147e-005 + CaCO[18O]2(s) 1.2548e-005 + Ca[13C]O[18O]2(s) 1.4058e-007 + CaC[18O]3(s) 8.6284e-009 + Ca[13C][18O]3(s) 9.6671e-011 + 0.05 mole in 100 steps +RUN_CELLS + -cells 1 +END + + diff --git a/ex20b.out b/ex20b.out new file mode 100644 index 00000000..d1386ffb --- /dev/null +++ b/ex20b.out @@ -0,0 +1,53175 @@ + Input file: ../examples/ex20b + Output file: ex20b.out +Database file: ../database/iso.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + SOLUTION_MASTER_SPECIES + ISOTOPES + ISOTOPE_RATIOS + ISOTOPE_ALPHAS + NAMED_EXPRESSIONS + CALCULATE_VALUES + CALCULATE_VALUES + SOLUTION_SPECIES + PHASES +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + DATABASE ../database/iso.dat + TITLE Example 20b.--Isotope evolution. + PRINT + censor_species 1e-006 + KNOBS + diagonal_scale + step_size 10 + pe_step_size 5 + SOLID_SOLUTION 1 With [14C] + Calcite + component Calcite 0 + component CaCO2[18O](s) 0 + component CaCO[18O]2(s) 0 + component CaC[18O]3(s) 0 + component Ca[13C]O3(s) 0 + component Ca[13C]O2[18O](s) 0 + component Ca[13C]O[18O]2(s) 0 + component Ca[13C][18O]3(s) 0 + component Ca[14C]O3(s) 0 + component Ca[14C]O2[18O](s) 0 + component Ca[14C]O[18O]2(s) 0 + component Ca[14C][18O]3(s) 0 + END +----- +TITLE +----- + + Example 20b.--Isotope evolution. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + REACTION 1 + Calcite 9.8283e-001 + Ca[13C]O3(s) 1.1011e-002 + CaCO2[18O](s) 6.0825e-003 + Ca[13C]O2[18O](s) 6.8147e-005 + CaCO[18O]2(s) 1.2548e-005 + Ca[13C]O[18O]2(s) 1.4058e-007 + CaC[18O]3(s) 8.6284e-009 + Ca[13C][18O]3(s) 9.6671e-011 + 0.0005 mole + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + USER_PRINT + 10 PRINT "Calcite added: ", GET(0) * RXN + USER_GRAPH 1 Example 20 + -headings OPEN-Dissolved OPEN--Calcite + -chart_title "OXYGEN-18" + -axis_titles "MARINE CALCITE REACTED, MOLES" "PERMIL" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis -10 30 a a + -start + 10 PUT(GET(0) + 1, 0) + 20 PLOT_XY RXN*GET(0),ISO("R(18O)"), color=Red, line_w=2, symbol=None + 30 PLOT_XY RXN*GET(0),ISO("R(18O)_Calcite"), color=Green, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + USER_GRAPH 2 Example 20 + -headings OPEN-Dissolved OPEN-Calcite + -chart_title "CARBON-13" + -axis_titles "MARINE CALCITE REACTED, MOLES" "PERMIL" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis -25 5.0 a a + -plot_csv ex20-c13.dat + -start + 10 PLOT_XY RXN*GET(0),ISO("R(13C)"), color=Red, line_w=2, symbol=None + 20 PLOT_XY RXN*GET(0),ISO("R(13C)_Calcite"), color=Green, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + USER_GRAPH 3 Example 20 + -headings OPEN-Dissolved OPEN-Calcite + -chart_title "CARBON-14" + -axis_titles "MARINE CALCITE REACTED, MOLES" "PERCENT MODERN CARBON" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis 0 100 a a + -plot_csv ex20-c14.dat + -start + 10 PLOT_XY RXN*GET(0),ISO("R(14C)"), color=Red, line_w=2, symbol=None + 20 PLOT_XY RXN*GET(0),ISO("R(14C)_Calcite"), color=Green, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + + SOLUTION 1 + pH 5 charge + pe 10 + C 2 CO2(g) -1.0 + [13C] -25 # permil + [14C] 100 # pmc + [18O] -5 # permil + SELECTED_OUTPUT + reset false + file ex20_open + USER_PUNCH + start + 10 FOR i = 1 to 100 + 20 PUNCH EOL$ + "USE solution 1" + 30 PUNCH EOL$ + "USE solid_solution 1" + 40 PUNCH EOL$ + "USE reaction 1" + 50 PUNCH EOL$ + "SAVE solution 1" + 60 PUNCH EOL$ + "END" + 70 NEXT i + end + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +-----------------------------------Isotopes------------------------------------ + + Isotope Molality Moles Ratio Units + + C 3.40658e-003 3.40658e-003 + [13C] 3.71341e-005 3.71341e-005 -2.50000e+001 permil + [14C] 4.04942e-015 4.04942e-015 1.00000e+002 pmc + + O 5.54026e+001 5.54026e+001 + [18O] 1.10538e-001 1.10538e-001 -5.00000e+000 permil + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.444e-003 3.444e-003 Equilibrium with CO2(g) + +----------------------------Description of solution---------------------------- + + pH = 4.410 Charge balance + pe = 10.000 + Activity of water = 1.000 + Ionic strength = 3.919e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.451e-018 + Total CO2 (mol/kg) = 3.444e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.451e-018 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.110126e+002 + Total O = 5.540264e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 3.919e-005 3.891e-005 -4.407 -4.410 -0.003 + OH- 2.591e-010 2.573e-010 -9.586 -9.590 -0.003 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -93.357 -93.357 0.000 +C(4) 3.444e-003 + CO2 3.405e-003 3.405e-003 -2.468 -2.468 0.000 + HCO3- 3.919e-005 3.890e-005 -4.407 -4.410 -0.003 +H(0) 2.144e-032 + H2 1.072e-032 1.072e-032 -31.970 -31.970 0.000 +O(0) 7.256e-029 + O2 3.628e-029 3.628e-029 -28.440 -28.440 0.000 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + CH4(g) -90.50 -93.36 -2.86 CH4 + CO2(g) -1.00 -2.47 -1.47 CO2 + H2(g) -28.82 -31.97 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -25.55 -28.44 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 7. +------------------------------------ + + PRINT + selected_output false + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 8. +------------------------------------ + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 8. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9991 permil + R(13C) 1.09391e-002 -21.569 permil + R(14C) 1.03804e-012 88.277 pmc + R(18O) H2O(l) 1.99517e-003 -5.0035 permil + R(18O) OH- 1.92120e-003 -41.89 permil + R(18O) H3O+ 2.04130e-003 18.004 permil + R(13C) CO2(aq) 1.09149e-002 -23.725 permil + R(14C) CO2(aq) 1.03345e-012 87.887 pmc + R(18O) CO2(aq) 2.07913e-003 36.87 permil + R(18O) HCO3- 1.99517e-003 -5.0035 permil + R(13C) HCO3- 1.10099e-002 -15.232 permil + R(14C) HCO3- 1.05151e-012 89.423 pmc + R(18O) CO3-2 1.99517e-003 -5.0035 permil + R(13C) CO3-2 1.09941e-002 -16.645 permil + R(14C) CO3-2 1.04849e-012 89.166 pmc + R(13C) CH4(aq) 1.09149e-002 -23.725 permil + R(14C) CH4(aq) 1.03345e-012 87.887 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -7.2702e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-013 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-011 0 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 4.280e-005 4.267e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.105e-001 + C 3.912e-003 3.901e-003 + Ca 5.014e-004 5.000e-004 + +----------------------------Description of solution---------------------------- + + pH = 5.864 Charge balance + pe = 0.216 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 1.495e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 1.003e-003 + Total CO2 (mol/kg) = 3.912e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.286e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 18 + Total H = 1.110126e+002 + Total O = 5.540414e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.426e-006 1.369e-006 -5.846 -5.864 -0.018 + OH- 7.606e-009 7.283e-009 -8.119 -8.138 -0.019 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.688e-027 + CH4 1.688e-027 1.688e-027 -26.773 -26.773 0.000 +C(4) 3.912e-003 + CO2 2.907e-003 2.908e-003 -2.537 -2.536 0.000 + HCO3- 9.821e-004 9.406e-004 -3.008 -3.027 -0.019 + CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 + CaHCO3+ 5.242e-006 5.024e-006 -5.281 -5.299 -0.018 + HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 + HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 + HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 + CO3-2 3.822e-008 3.216e-008 -7.418 -7.493 -0.075 + CaCO3 2.261e-008 2.261e-008 -7.646 -7.646 0.000 + C[18O]2 1.257e-008 1.257e-008 -7.901 -7.901 0.000 + CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 + CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 + CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 +Ca 5.014e-004 + Ca+2 4.961e-004 4.185e-004 -3.304 -3.378 -0.074 + CaHCO3+ 5.242e-006 5.024e-006 -5.281 -5.299 -0.018 + CaH[13C]O3+ 5.771e-008 5.532e-008 -7.239 -7.257 -0.018 + CaCO3 2.261e-008 2.261e-008 -7.646 -7.646 0.000 + CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 + CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 + CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 +H(0) 9.860e-016 + H2 4.930e-016 4.931e-016 -15.307 -15.307 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -61.768 -61.768 0.000 + O[18O] 0.000e+000 0.000e+000 -64.167 -64.167 0.000 +[13C](-4) 1.842e-029 + [13C]H4 1.842e-029 1.843e-029 -28.735 -28.734 0.000 +[13C](4) 4.280e-005 + [13C]O2 3.173e-005 3.174e-005 -4.499 -4.498 0.000 + H[13C]O3- 1.081e-005 1.036e-005 -4.966 -4.985 -0.019 + [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 + CaH[13C]O3+ 5.771e-008 5.532e-008 -7.239 -7.257 -0.018 + H[13C]O[18O]O- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 + H[13C]O2[18O]- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 + H[13C][18O]O2- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 + [13C]O3-2 4.202e-010 3.536e-010 -9.377 -9.451 -0.075 + Ca[13C]O3 2.485e-010 2.486e-010 -9.605 -9.604 0.000 + [13C][18O]2 1.372e-010 1.372e-010 -9.863 -9.863 0.000 + CaH[13C]O2[18O]+ 1.151e-010 1.104e-010 -9.939 -9.957 -0.018 + CaH[13C]O[18O]O+ 1.151e-010 1.104e-010 -9.939 -9.957 -0.018 + CaH[13C][18O]O2+ 1.151e-010 1.104e-010 -9.939 -9.957 -0.018 + H[13C][18O]2O- 4.304e-011 4.123e-011 -10.366 -10.385 -0.019 + H[13C][18O]O[18O]- 4.304e-011 4.123e-011 -10.366 -10.385 -0.019 + H[13C]O[18O]2- 4.304e-011 4.123e-011 -10.366 -10.385 -0.019 +[14C](-4) 1.744e-039 + [14C]H4 1.744e-039 1.745e-039 -38.758 -38.758 0.000 +[14C](4) 4.061e-015 + [14C]O2 3.004e-015 3.005e-015 -14.522 -14.522 0.000 + H[14C]O3- 1.033e-015 9.891e-016 -14.986 -15.005 -0.019 + [14C]O[18O] 1.249e-017 1.250e-017 -16.903 -16.903 0.000 + CaH[14C]O3+ 5.512e-018 5.283e-018 -17.259 -17.277 -0.018 + H[14C][18O]O2- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 + H[14C]O[18O]O- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 + H[14C]O2[18O]- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 + [14C]O3-2 4.007e-020 3.372e-020 -19.397 -19.472 -0.075 + Ca[14C]O3 2.370e-020 2.371e-020 -19.625 -19.625 0.000 + [14C][18O]2 1.299e-020 1.299e-020 -19.887 -19.886 0.000 + CaH[14C]O2[18O]+ 1.100e-020 1.054e-020 -19.959 -19.977 -0.018 + CaH[14C][18O]O2+ 1.100e-020 1.054e-020 -19.959 -19.977 -0.018 + CaH[14C]O[18O]O+ 1.100e-020 1.054e-020 -19.959 -19.977 -0.018 + H[14C]O[18O]2- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 + H[14C][18O]O[18O]- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 + H[14C][18O]2O- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 + HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 + HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 + HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 + [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -64.167 -64.167 0.000 + [18O]2 0.000e+000 0.000e+000 -67.168 -67.168 0.000 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 + [13C]H4(g) -25.87 -28.73 -2.86 [13C]H4 + [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 + [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 + [14C]H4(g) -35.90 -38.76 -2.86 [14C]H4 + [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 + [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] + [18O]2(g) -64.88 -67.17 -2.29 [18O]2 + C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 + Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -4.35 3.85 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -9.25 -1.55 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.58 -8.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3 + CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] + CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 + Calcite -2.39 -10.87 -8.48 CaCO3 + CH4(g) -23.91 -26.77 -2.86 CH4 + CO2(g) -1.07 -2.54 -1.47 CO2 + CO[18O](g) -3.45 -5.24 -1.79 CO[18O] + H2(g) -12.16 -15.31 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -58.88 -61.77 -2.89 O2 + O[18O](g) -61.58 -64.47 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 9. +------------------------------------ + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 8. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 9. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9982 permil + R(13C) 1.09688e-002 -18.909 permil + R(14C) 9.21264e-013 78.346 pmc + R(18O) H2O(l) 1.99517e-003 -5.0019 permil + R(18O) OH- 1.92120e-003 -41.889 permil + R(18O) H3O+ 2.04131e-003 18.006 permil + R(18O) O2(aq) 1.99517e-003 -5.0019 permil + R(13C) CO2(aq) 1.09260e-002 -22.736 permil + R(14C) CO2(aq) 9.14074e-013 77.735 pmc + R(18O) CO2(aq) 2.07914e-003 36.872 permil + R(18O) HCO3- 1.99517e-003 -5.0019 permil + R(13C) HCO3- 1.10211e-002 -14.234 permil + R(14C) HCO3- 9.30048e-013 79.093 pmc + R(18O) CO3-2 1.99517e-003 -5.0019 permil + R(13C) CO3-2 1.10052e-002 -15.648 permil + R(14C) CO3-2 9.27381e-013 78.866 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2656e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -2.9771e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 4.835e-005 4.821e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.105e-001 + C 4.408e-003 4.396e-003 + Ca 1.003e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.235 Charge balance + pe = 11.764 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 2.970e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 2.006e-003 + Total CO2 (mol/kg) = 4.408e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.286e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 18 + Total H = 1.110126e+002 + Total O = 5.540564e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 6.145e-007 5.816e-007 -6.211 -6.235 -0.024 + OH- 1.821e-008 1.715e-008 -7.740 -7.766 -0.026 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.210 -122.210 0.000 +C(4) 4.408e-003 + CO2 2.414e-003 2.416e-003 -2.617 -2.617 0.000 + HCO3- 1.953e-003 1.840e-003 -2.709 -2.735 -0.026 + CaHCO3+ 1.937e-005 1.827e-005 -4.713 -4.738 -0.025 + CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 + HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 + HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 + HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 + CaCO3 1.935e-007 1.936e-007 -6.713 -6.713 0.000 + CO3-2 1.879e-007 1.481e-007 -6.726 -6.829 -0.103 + CaHCO2[18O]+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 + CaHC[18O]O2+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 + CaHCO[18O]O+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 + C[18O]2 1.044e-008 1.044e-008 -7.981 -7.981 0.000 + HCO[18O]2- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 + HC[18O]O[18O]- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 + HC[18O]2O- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 +Ca 1.003e-003 + Ca+2 9.830e-004 7.783e-004 -3.007 -3.109 -0.101 + CaHCO3+ 1.937e-005 1.827e-005 -4.713 -4.738 -0.025 + CaH[13C]O3+ 2.135e-007 2.014e-007 -6.671 -6.696 -0.025 + CaCO3 1.935e-007 1.936e-007 -6.713 -6.713 0.000 + CaHCO2[18O]+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 + CaHC[18O]O2+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 + CaHCO[18O]O+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 + Ca[13C]O3 2.129e-009 2.131e-009 -8.672 -8.671 0.000 + CaCO2[18O] 1.158e-009 1.159e-009 -8.936 -8.936 0.000 +H(0) 1.428e-039 + H2 7.138e-040 7.142e-040 -39.146 -39.146 0.000 +O(0) 1.633e-014 + O2 8.134e-015 8.139e-015 -14.090 -14.089 0.000 + O[18O] 3.246e-017 3.248e-017 -16.489 -16.488 0.000 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.171 -124.171 0.000 +[13C](4) 4.835e-005 + [13C]O2 2.638e-005 2.639e-005 -4.579 -4.578 0.000 + H[13C]O3- 2.152e-005 2.028e-005 -4.667 -4.693 -0.026 + CaH[13C]O3+ 2.135e-007 2.014e-007 -6.671 -6.696 -0.025 + [13C]O[18O] 1.097e-007 1.098e-007 -6.960 -6.960 0.000 + H[13C]O2[18O]- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 + H[13C][18O]O2- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 + H[13C]O[18O]O- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 + Ca[13C]O3 2.129e-009 2.131e-009 -8.672 -8.671 0.000 + [13C]O3-2 2.068e-009 1.630e-009 -8.684 -8.788 -0.103 + CaH[13C]O2[18O]+ 4.259e-010 4.018e-010 -9.371 -9.396 -0.025 + CaH[13C]O[18O]O+ 4.259e-010 4.018e-010 -9.371 -9.396 -0.025 + CaH[13C][18O]O2+ 4.259e-010 4.018e-010 -9.371 -9.396 -0.025 + [13C][18O]2 1.140e-010 1.141e-010 -9.943 -9.943 0.000 + H[13C][18O]2O- 8.566e-011 8.071e-011 -10.067 -10.093 -0.026 + H[13C][18O]O[18O]- 8.566e-011 8.071e-011 -10.067 -10.093 -0.026 + H[13C]O[18O]2- 8.566e-011 8.071e-011 -10.067 -10.093 -0.026 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -134.249 -134.249 0.000 +[14C](4) 4.061e-015 + [14C]O2 2.207e-015 2.208e-015 -14.656 -14.656 0.000 + H[14C]O3- 1.816e-015 1.711e-015 -14.741 -14.767 -0.026 + CaH[14C]O3+ 1.801e-017 1.699e-017 -16.744 -16.770 -0.025 + [14C]O[18O] 9.176e-018 9.182e-018 -17.037 -17.037 0.000 + H[14C]O[18O]O- 3.623e-018 3.414e-018 -17.441 -17.467 -0.026 + H[14C]O2[18O]- 3.623e-018 3.414e-018 -17.441 -17.467 -0.026 + H[14C][18O]O2- 3.623e-018 3.414e-018 -17.441 -17.467 -0.026 + Ca[14C]O3 1.794e-019 1.796e-019 -18.746 -18.746 0.000 + [14C]O3-2 1.743e-019 1.373e-019 -18.759 -18.862 -0.103 + CaH[14C]O[18O]O+ 3.594e-020 3.391e-020 -19.444 -19.470 -0.025 + CaH[14C]O2[18O]+ 3.594e-020 3.391e-020 -19.444 -19.470 -0.025 + CaH[14C][18O]O2+ 3.594e-020 3.391e-020 -19.444 -19.470 -0.025 + [14C][18O]2 9.539e-021 9.545e-021 -20.021 -20.020 0.000 + H[14C][18O]O[18O]- 7.229e-021 6.811e-021 -20.141 -20.167 -0.026 + H[14C][18O]2O- 7.229e-021 6.811e-021 -20.141 -20.167 -0.026 + H[14C]O[18O]2- 7.229e-021 6.811e-021 -20.141 -20.167 -0.026 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 + HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 + HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 + HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 +[18O](0) 3.252e-017 + O[18O] 3.246e-017 3.248e-017 -16.489 -16.488 0.000 + [18O]2 3.238e-020 3.240e-020 -19.490 -19.489 0.000 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 + [13C]H4(g) -121.31 -124.17 -2.86 [13C]H4 + [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 + [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 + [14C]H4(g) -131.39 -134.25 -2.86 [14C]H4 + [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 + [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] + [18O]2(g) -17.20 -19.49 -2.29 [18O]2 + C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 + Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -3.42 4.78 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -8.31 -0.62 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.55 -13.40 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.70 -8.00 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.49 -5.30 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.39 -10.70 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3 + CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] + CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 + Calcite -1.46 -9.94 -8.48 CaCO3 + CH4(g) -119.35 -122.21 -2.86 CH4 + CO2(g) -1.15 -2.62 -1.47 CO2 + CO[18O](g) -3.53 -5.32 -1.79 CO[18O] + H2(g) -36.00 -39.15 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.20 -14.09 -2.89 O2 + O[18O](g) -13.90 -16.79 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 10. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 9. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 10. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9973 permil + R(13C) 1.09925e-002 -16.788 permil + R(14C) 8.28108e-013 70.424 pmc + R(18O) H2O(l) 1.99517e-003 -5.0002 permil + R(18O) OH- 1.92121e-003 -41.887 permil + R(18O) H3O+ 2.04131e-003 18.007 permil + R(18O) O2(aq) 1.99517e-003 -5.0002 permil + R(13C) CO2(aq) 1.09348e-002 -21.949 permil + R(14C) CO2(aq) 8.19422e-013 69.685 pmc + R(18O) CO2(aq) 2.07914e-003 36.873 permil + R(18O) HCO3- 1.99517e-003 -5.0002 permil + R(13C) HCO3- 1.10299e-002 -13.44 permil + R(14C) HCO3- 8.33742e-013 70.903 pmc + R(18O) CO3-2 1.99517e-003 -5.0002 permil + R(13C) CO3-2 1.10141e-002 -14.856 permil + R(14C) CO3-2 8.31350e-013 70.7 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2478e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8384e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 5.391e-005 5.375e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.105e-001 + C 4.904e-003 4.890e-003 + Ca 1.504e-003 1.500e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.503 Charge balance + pe = 11.306 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 4.428e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 3.009e-003 + Total CO2 (mol/kg) = 4.904e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.421e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110126e+002 + Total O = 5.540714e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 3.351e-007 3.139e-007 -6.475 -6.503 -0.028 + OH- 3.415e-008 3.176e-008 -7.467 -7.498 -0.031 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.789 -120.789 0.000 +C(4) 4.904e-003 + HCO3- 2.915e-003 2.713e-003 -2.535 -2.566 -0.031 + CO2 1.921e-003 1.923e-003 -2.716 -2.716 0.000 + CaHCO3+ 4.104e-005 3.827e-005 -4.387 -4.417 -0.030 + CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 + HCO2[18O]- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 + HC[18O]O2- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 + HCO[18O]O- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 + CaCO3 7.505e-007 7.513e-007 -6.125 -6.124 0.000 + CO3-2 5.389e-007 4.047e-007 -6.269 -6.393 -0.124 + CaHCO2[18O]+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 + CaHCO[18O]O+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 + CaHC[18O]O2+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 + HC[18O]2O- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 + HCO[18O]2- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 + HC[18O]O[18O]- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 + C[18O]2 8.305e-009 8.314e-009 -8.081 -8.080 0.000 +Ca 1.504e-003 + Ca+2 1.462e-003 1.105e-003 -2.835 -2.957 -0.121 + CaHCO3+ 4.104e-005 3.827e-005 -4.387 -4.417 -0.030 + CaCO3 7.505e-007 7.513e-007 -6.125 -6.124 0.000 + CaH[13C]O3+ 4.526e-007 4.221e-007 -6.344 -6.375 -0.030 + CaHCO2[18O]+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 + CaHC[18O]O2+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 + CaHCO[18O]O+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 + Ca[13C]O3 8.266e-009 8.275e-009 -8.083 -8.082 0.000 + CaCO2[18O] 4.492e-009 4.497e-009 -8.348 -8.347 0.000 +H(0) 3.423e-039 + H2 1.711e-039 1.713e-039 -38.767 -38.766 0.000 +O(0) 2.838e-015 + O2 1.413e-015 1.415e-015 -14.850 -14.849 0.000 + O[18O] 5.640e-018 5.646e-018 -17.249 -17.248 0.000 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -122.750 -122.750 0.000 +[13C](4) 5.391e-005 + H[13C]O3- 3.215e-005 2.993e-005 -4.493 -4.524 -0.031 + [13C]O2 2.101e-005 2.103e-005 -4.678 -4.677 0.000 + CaH[13C]O3+ 4.526e-007 4.221e-007 -6.344 -6.375 -0.030 + [13C]O[18O] 8.736e-008 8.745e-008 -7.059 -7.058 0.000 + H[13C]O2[18O]- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 + H[13C][18O]O2- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 + H[13C]O[18O]O- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 + Ca[13C]O3 8.266e-009 8.275e-009 -8.083 -8.082 0.000 + [13C]O3-2 5.935e-009 4.457e-009 -8.227 -8.351 -0.124 + CaH[13C]O[18O]O+ 9.031e-010 8.422e-010 -9.044 -9.075 -0.030 + CaH[13C][18O]O2+ 9.031e-010 8.422e-010 -9.044 -9.075 -0.030 + CaH[13C]O2[18O]+ 9.031e-010 8.422e-010 -9.044 -9.075 -0.030 + H[13C]O[18O]2- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 + H[13C][18O]2O- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 + H[13C][18O]O[18O]- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 + [13C][18O]2 9.082e-011 9.091e-011 -10.042 -10.041 0.000 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -132.876 -132.875 0.000 +[14C](4) 4.061e-015 + H[14C]O3- 2.430e-015 2.262e-015 -14.614 -14.645 -0.031 + [14C]O2 1.574e-015 1.576e-015 -14.803 -14.802 0.000 + CaH[14C]O3+ 3.421e-017 3.191e-017 -16.466 -16.496 -0.030 + [14C]O[18O] 6.547e-018 6.553e-018 -17.184 -17.184 0.000 + H[14C]O[18O]O- 4.849e-018 4.514e-018 -17.314 -17.345 -0.031 + H[14C]O2[18O]- 4.849e-018 4.514e-018 -17.314 -17.345 -0.031 + H[14C][18O]O2- 4.849e-018 4.514e-018 -17.314 -17.345 -0.031 + Ca[14C]O3 6.239e-019 6.246e-019 -18.205 -18.204 0.000 + [14C]O3-2 4.480e-019 3.364e-019 -18.349 -18.473 -0.124 + CaH[14C]O2[18O]+ 6.826e-020 6.366e-020 -19.166 -19.196 -0.030 + CaH[14C][18O]O2+ 6.826e-020 6.366e-020 -19.166 -19.196 -0.030 + CaH[14C]O[18O]O+ 6.826e-020 6.366e-020 -19.166 -19.196 -0.030 + H[14C]O[18O]2- 9.674e-021 9.006e-021 -20.014 -20.045 -0.031 + H[14C][18O]O[18O]- 9.674e-021 9.006e-021 -20.014 -20.045 -0.031 + H[14C][18O]2O- 9.674e-021 9.006e-021 -20.014 -20.045 -0.031 + [14C][18O]2 6.806e-021 6.813e-021 -20.167 -20.167 0.000 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 + HC[18O]O2- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 + HCO[18O]O- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 + HCO2[18O]- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 +[18O](0) 5.651e-018 + O[18O] 5.640e-018 5.646e-018 -17.249 -17.248 0.000 + [18O]2 5.626e-021 5.632e-021 -20.250 -20.249 0.000 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 + [13C]H4(g) -119.89 -122.75 -2.86 [13C]H4 + [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 + [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 + [14C]H4(g) -130.02 -132.88 -2.86 [14C]H4 + [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 + [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] + [18O]2(g) -17.96 -20.25 -2.29 [18O]2 + C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -2.83 5.37 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -7.72 -0.03 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3 + CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] + CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 + Calcite -0.87 -9.35 -8.48 CaCO3 + CH4(g) -117.93 -120.79 -2.86 CH4 + CO2(g) -1.25 -2.72 -1.47 CO2 + CO[18O](g) -3.63 -5.42 -1.79 CO[18O] + H2(g) -35.62 -38.77 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.96 -14.85 -2.89 O2 + O[18O](g) -14.66 -17.55 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 11. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 10. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 11. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9963 permil + R(13C) 1.10119e-002 -15.056 permil + R(14C) 7.52061e-013 63.957 pmc + R(18O) H2O(l) 1.99518e-003 -4.9985 permil + R(18O) OH- 1.92121e-003 -41.886 permil + R(18O) H3O+ 2.04131e-003 18.009 permil + R(18O) O2(aq) 1.99518e-003 -4.9985 permil + R(13C) CO2(aq) 1.09420e-002 -21.306 permil + R(14C) CO2(aq) 7.42536e-013 63.147 pmc + R(18O) CO2(aq) 2.07914e-003 36.875 permil + R(18O) HCO3- 1.99518e-003 -4.9985 permil + R(13C) HCO3- 1.10372e-002 -12.791 permil + R(14C) HCO3- 7.55512e-013 64.25 pmc + R(18O) CO3-2 1.99518e-003 -4.9985 permil + R(13C) CO3-2 1.10214e-002 -14.208 permil + R(14C) CO3-2 7.53345e-013 64.066 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2718e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6024e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 5.947e-005 5.929e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.106e-001 + C 5.400e-003 5.384e-003 + Ca 2.006e-003 2.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.750 Charge balance + pe = 11.269 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 5.871e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.012e-003 + Total CO2 (mol/kg) = 5.400e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110126e+002 + Total O = 5.540863e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.913e-007 1.778e-007 -6.718 -6.750 -0.032 + OH- 6.090e-008 5.607e-008 -7.215 -7.251 -0.036 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.595 -122.594 0.001 +C(4) 5.400e-003 + HCO3- 3.868e-003 3.566e-003 -2.413 -2.448 -0.035 + CO2 1.430e-003 1.432e-003 -2.845 -2.844 0.001 + CaHCO3+ 6.934e-005 6.406e-005 -4.159 -4.193 -0.034 + HCO2[18O]- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 + HC[18O]O2- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 + HCO[18O]O- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 + CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 + CaCO3 2.217e-006 2.220e-006 -5.654 -5.654 0.001 + CO3-2 1.300e-006 9.387e-007 -5.886 -6.027 -0.141 + CaHCO2[18O]+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + CaHC[18O]O2+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + CaHCO[18O]O+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + HC[18O]2O- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 + HCO[18O]2- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 + HC[18O]O[18O]- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 + CaCO2[18O] 1.327e-008 1.329e-008 -7.877 -7.877 0.001 + CO2[18O]-2 7.781e-009 5.619e-009 -8.109 -8.250 -0.141 + C[18O]2 6.180e-009 6.189e-009 -8.209 -8.208 0.001 +Ca 2.006e-003 + Ca+2 1.933e-003 1.408e-003 -2.714 -2.851 -0.138 + CaHCO3+ 6.934e-005 6.406e-005 -4.159 -4.193 -0.034 + CaCO3 2.217e-006 2.220e-006 -5.654 -5.654 0.001 + CaH[13C]O3+ 7.653e-007 7.071e-007 -6.116 -6.151 -0.034 + CaHCO2[18O]+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + CaHC[18O]O2+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + CaHCO[18O]O+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + Ca[13C]O3 2.444e-008 2.447e-008 -7.612 -7.611 0.001 + CaCO2[18O] 1.327e-008 1.329e-008 -7.877 -7.877 0.001 +H(0) 1.303e-039 + H2 6.514e-040 6.523e-040 -39.186 -39.186 0.001 +O(0) 1.957e-014 + O2 9.744e-015 9.757e-015 -14.011 -14.011 0.001 + O[18O] 3.888e-017 3.893e-017 -16.410 -16.410 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.556 -124.555 0.001 +[13C](4) 5.947e-005 + H[13C]O3- 4.269e-005 3.935e-005 -4.370 -4.405 -0.035 + [13C]O2 1.564e-005 1.566e-005 -4.806 -4.805 0.001 + CaH[13C]O3+ 7.653e-007 7.071e-007 -6.116 -6.151 -0.034 + H[13C]O2[18O]- 8.518e-008 7.852e-008 -7.070 -7.105 -0.035 + H[13C][18O]O2- 8.518e-008 7.852e-008 -7.070 -7.105 -0.035 + H[13C]O[18O]O- 8.518e-008 7.852e-008 -7.070 -7.105 -0.035 + [13C]O[18O] 6.505e-008 6.514e-008 -7.187 -7.186 0.001 + Ca[13C]O3 2.444e-008 2.447e-008 -7.612 -7.611 0.001 + [13C]O3-2 1.433e-008 1.035e-008 -7.844 -7.985 -0.141 + CaH[13C][18O]O2+ 1.527e-009 1.411e-009 -8.816 -8.851 -0.034 + CaH[13C]O2[18O]+ 1.527e-009 1.411e-009 -8.816 -8.851 -0.034 + CaH[13C]O[18O]O+ 1.527e-009 1.411e-009 -8.816 -8.851 -0.034 + H[13C]O[18O]2- 1.699e-010 1.567e-010 -9.770 -9.805 -0.035 + H[13C][18O]2O- 1.699e-010 1.567e-010 -9.770 -9.805 -0.035 + H[13C][18O]O[18O]- 1.699e-010 1.567e-010 -9.770 -9.805 -0.035 + Ca[13C]O2[18O] 1.463e-010 1.465e-010 -9.835 -9.834 0.001 + [13C]O2[18O]-2 8.576e-011 6.193e-011 -10.067 -10.208 -0.141 + [13C][18O]2 6.763e-011 6.772e-011 -10.170 -10.169 0.001 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -134.724 -134.724 0.001 +[14C](4) 4.061e-015 + H[14C]O3- 2.922e-015 2.694e-015 -14.534 -14.570 -0.035 + [14C]O2 1.062e-015 1.063e-015 -14.974 -14.973 0.001 + CaH[14C]O3+ 5.238e-017 4.840e-017 -16.281 -16.315 -0.034 + H[14C][18O]O2- 5.831e-018 5.375e-018 -17.234 -17.270 -0.035 + H[14C]O[18O]O- 5.831e-018 5.375e-018 -17.234 -17.270 -0.035 + H[14C]O2[18O]- 5.831e-018 5.375e-018 -17.234 -17.270 -0.035 + [14C]O[18O] 4.414e-018 4.420e-018 -17.355 -17.355 0.001 + Ca[14C]O3 1.670e-018 1.673e-018 -17.777 -17.777 0.001 + [14C]O3-2 9.793e-019 7.072e-019 -18.009 -18.150 -0.141 + CaH[14C]O2[18O]+ 1.045e-019 9.657e-020 -18.981 -19.015 -0.034 + CaH[14C][18O]O2+ 1.045e-019 9.657e-020 -18.981 -19.015 -0.034 + CaH[14C]O[18O]O+ 1.045e-019 9.657e-020 -18.981 -19.015 -0.034 + H[14C][18O]O[18O]- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 + H[14C][18O]2O- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 + H[14C]O[18O]2- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 + Ca[14C]O2[18O] 9.997e-021 1.001e-020 -20.000 -20.000 0.001 + [14C]O2[18O]-2 5.862e-021 4.233e-021 -20.232 -20.373 -0.141 + [14C][18O]2 4.589e-021 4.595e-021 -20.338 -20.338 0.001 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 + HC[18O]O2- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 + HCO[18O]O- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 + CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 + CaHCO2[18O]+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + CaHCO[18O]O+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + CaHC[18O]O2+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 +[18O](0) 3.896e-017 + O[18O] 3.888e-017 3.893e-017 -16.410 -16.410 0.001 + [18O]2 3.879e-020 3.884e-020 -19.411 -19.411 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 + [13C]H4(g) -121.70 -124.56 -2.86 [13C]H4 + [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 + [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 + [14C]H4(g) -131.86 -134.72 -2.86 [14C]H4 + [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 + [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] + [18O]2(g) -17.12 -19.41 -2.29 [18O]2 + C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -2.36 5.84 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -7.25 0.44 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.58 -12.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3 + CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] + CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 + Calcite -0.40 -8.88 -8.48 CaCO3 + CH4(g) -119.73 -122.59 -2.86 CH4 + CO2(g) -1.38 -2.84 -1.47 CO2 + CO[18O](g) -3.76 -5.54 -1.79 CO[18O] + H2(g) -36.04 -39.19 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.12 -14.01 -2.89 O2 + O[18O](g) -13.82 -16.71 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 12. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 11. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 12. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.63e-005 + Calcite 5.54e-005 5.54e-005 9.83e-001 + CaCO2[18O](s) 3.41e-007 3.41e-007 6.05e-003 + CaCO[18O]2(s) 7.00e-010 7.00e-010 1.24e-005 + CaC[18O]3(s) 4.79e-013 4.79e-013 8.50e-009 + Ca[13C]O3(s) 6.13e-007 6.13e-007 1.09e-002 + Ca[13C]O2[18O](s) 3.77e-009 3.77e-009 6.70e-005 + Ca[13C]O[18O]2(s) 7.74e-012 7.74e-012 1.37e-007 + Ca[13C][18O]3(s) 5.30e-015 5.30e-015 9.41e-011 + Ca[14C]O3(s) 3.84e-017 3.84e-017 6.82e-013 + Ca[14C]O2[18O](s) 2.36e-019 2.36e-019 4.20e-015 + Ca[14C]O[18O]2(s) 4.85e-022 4.85e-022 8.62e-018 + Ca[14C][18O]3(s) 3.32e-025 3.31e-025 5.90e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9955 permil + R(13C) 1.10276e-002 -13.648 permil + R(14C) 6.88761e-013 58.574 pmc + R(18O) H2O(l) 1.99518e-003 -4.997 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.997 permil + R(13C) CO2(aq) 1.09487e-002 -20.706 permil + R(14C) CO2(aq) 6.78932e-013 57.738 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.997 permil + R(13C) HCO3- 1.10440e-002 -12.186 permil + R(14C) HCO3- 6.90796e-013 58.747 pmc + R(18O) CO3-2 1.99518e-003 -4.997 permil + R(13C) CO3-2 1.10281e-002 -13.604 permil + R(14C) CO3-2 6.88815e-013 58.578 pmc + R(18O) Calcite 2.05262e-003 23.649 permil + R(13C) Calcite 1.10658e-002 -10.23 permil + R(14C) Calcite 6.93536e-013 58.98 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2893e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5656e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.440e-005 6.422e-005 + [14C] 4.023e-015 4.011e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 10.983 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.375 -122.374 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.304e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.979e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.936e-005 9.115e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.936e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.097e-006 1.007e-006 -5.960 -5.997 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.618e-039 + H2 8.091e-040 8.105e-040 -39.092 -39.091 0.001 +O(0) 1.267e-014 + O2 6.310e-015 6.321e-015 -14.200 -14.199 0.001 + O[18O] 2.518e-017 2.522e-017 -16.599 -16.598 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.335 -124.335 0.001 +[13C](4) 6.440e-005 + H[13C]O3- 5.194e-005 4.753e-005 -4.284 -4.323 -0.039 + [13C]O2 1.091e-005 1.093e-005 -4.962 -4.962 0.001 + CaH[13C]O3+ 1.097e-006 1.007e-006 -5.960 -5.997 -0.037 + H[13C][18O]O2- 1.036e-007 9.483e-008 -6.984 -7.023 -0.039 + H[13C]O[18O]O- 1.036e-007 9.483e-008 -6.984 -7.023 -0.039 + H[13C]O2[18O]- 1.036e-007 9.483e-008 -6.984 -7.023 -0.039 + Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 + [13C]O[18O] 4.536e-008 4.543e-008 -7.343 -7.343 0.001 + [13C]O3-2 3.087e-008 2.164e-008 -7.510 -7.665 -0.154 + CaH[13C][18O]O2+ 2.189e-009 2.009e-009 -8.660 -8.697 -0.037 + CaH[13C]O2[18O]+ 2.189e-009 2.009e-009 -8.660 -8.697 -0.037 + CaH[13C]O[18O]O+ 2.189e-009 2.009e-009 -8.660 -8.697 -0.037 + Ca[13C]O2[18O] 3.605e-010 3.611e-010 -9.443 -9.442 0.001 + H[13C][18O]O[18O]- 2.068e-010 1.892e-010 -9.685 -9.723 -0.039 + H[13C][18O]2O- 2.068e-010 1.892e-010 -9.685 -9.723 -0.039 + H[13C]O[18O]2- 2.068e-010 1.892e-010 -9.685 -9.723 -0.039 + [13C]O2[18O]-2 1.848e-010 1.295e-010 -9.733 -9.888 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -134.543 -134.542 0.001 +[14C](4) 4.023e-015 + H[14C]O3- 3.249e-015 2.973e-015 -14.488 -14.527 -0.039 + [14C]O2 6.764e-016 6.775e-016 -15.170 -15.169 0.001 + CaH[14C]O3+ 6.863e-017 6.297e-017 -16.163 -16.201 -0.037 + H[14C][18O]O2- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 + H[14C]O[18O]O- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 + H[14C]O2[18O]- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 + Ca[14C]O3 3.762e-018 3.768e-018 -17.425 -17.424 0.001 + [14C]O[18O] 2.813e-018 2.817e-018 -17.551 -17.550 0.001 + [14C]O3-2 1.928e-018 1.351e-018 -17.715 -17.869 -0.154 + CaH[14C]O2[18O]+ 1.369e-019 1.256e-019 -18.863 -18.901 -0.037 + CaH[14C][18O]O2+ 1.369e-019 1.256e-019 -18.863 -18.901 -0.037 + CaH[14C]O[18O]O+ 1.369e-019 1.256e-019 -18.863 -18.901 -0.037 + Ca[14C]O2[18O] 2.252e-020 2.255e-020 -19.648 -19.647 0.001 + H[14C]O[18O]2- 1.293e-020 1.183e-020 -19.888 -19.927 -0.039 + H[14C][18O]2O- 1.293e-020 1.183e-020 -19.888 -19.927 -0.039 + H[14C][18O]O[18O]- 1.293e-020 1.183e-020 -19.888 -19.927 -0.039 + [14C]O2[18O]-2 1.154e-020 8.089e-021 -19.938 -20.092 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 2.523e-017 + O[18O] 2.518e-017 2.522e-017 -16.599 -16.598 0.001 + [18O]2 2.512e-020 2.516e-020 -19.600 -19.599 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.47 -124.33 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 + [14C]H4(g) -131.68 -134.54 -2.86 [14C]H4 + [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 + [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] + [18O]2(g) -17.31 -19.60 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.51 -122.37 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.94 -39.09 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.31 -14.20 -2.89 O2 + O[18O](g) -14.01 -16.90 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 13. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 12. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 13. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.44e-006 5.44e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.35e-008 3.35e-008 6.70e-005 + Ca[13C]O[18O]2(s) 6.88e-011 6.88e-011 1.38e-007 + Ca[13C][18O]3(s) 4.71e-014 4.71e-014 9.42e-011 + Ca[14C]O3(s) 3.14e-016 3.14e-016 6.28e-013 + Ca[14C]O2[18O](s) 1.93e-018 1.93e-018 3.87e-015 + Ca[14C]O[18O]2(s) 3.97e-021 3.97e-021 7.94e-018 + Ca[14C][18O]3(s) 2.72e-024 2.71e-024 5.43e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9954 permil + R(13C) 1.10384e-002 -12.685 permil + R(14C) 6.34510e-013 53.96 pmc + R(18O) H2O(l) 1.99518e-003 -4.9969 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9969 permil + R(13C) CO2(aq) 1.09594e-002 -19.75 permil + R(14C) CO2(aq) 6.25455e-013 53.19 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9969 permil + R(13C) HCO3- 1.10547e-002 -11.222 permil + R(14C) HCO3- 6.36385e-013 54.12 pmc + R(18O) CO3-2 1.99518e-003 -4.9969 permil + R(13C) CO3-2 1.10389e-002 -12.641 permil + R(14C) CO3-2 6.34559e-013 53.964 pmc + R(18O) Calcite 2.05262e-003 23.649 permil + R(13C) Calcite 1.10766e-002 -9.2638 permil + R(14C) Calcite 6.38908e-013 54.334 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7519e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.447e-005 6.428e-005 + [14C] 3.706e-015 3.695e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.072 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.086 -123.085 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.304e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.979e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.098e-006 1.008e-006 -5.959 -5.997 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.074e-039 + H2 5.372e-040 5.381e-040 -39.270 -39.269 0.001 +O(0) 2.875e-014 + O2 1.432e-014 1.434e-014 -13.844 -13.843 0.001 + O[18O] 5.713e-017 5.722e-017 -16.243 -16.242 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.046 -125.046 0.001 +[13C](4) 6.447e-005 + H[13C]O3- 5.199e-005 4.757e-005 -4.284 -4.323 -0.039 + [13C]O2 1.092e-005 1.094e-005 -4.962 -4.961 0.001 + CaH[13C]O3+ 1.098e-006 1.008e-006 -5.959 -5.997 -0.037 + H[13C]O[18O]O- 1.037e-007 9.492e-008 -6.984 -7.023 -0.039 + H[13C]O2[18O]- 1.037e-007 9.492e-008 -6.984 -7.023 -0.039 + H[13C][18O]O2- 1.037e-007 9.492e-008 -6.984 -7.023 -0.039 + Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 + [13C]O[18O] 4.540e-008 4.548e-008 -7.343 -7.342 0.001 + [13C]O3-2 3.090e-008 2.166e-008 -7.510 -7.664 -0.154 + CaH[13C]O2[18O]+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 + CaH[13C]O[18O]O+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 + CaH[13C][18O]O2+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 + Ca[13C]O2[18O] 3.608e-010 3.614e-010 -9.443 -9.442 0.001 + H[13C][18O]O[18O]- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 + H[13C][18O]2O- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 + H[13C]O[18O]2- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 + [13C]O2[18O]-2 1.849e-010 1.296e-010 -9.733 -9.887 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.290 -135.289 0.001 +[14C](4) 3.706e-015 + H[14C]O3- 2.993e-015 2.739e-015 -14.524 -14.562 -0.039 + [14C]O2 6.231e-016 6.241e-016 -15.205 -15.205 0.001 + CaH[14C]O3+ 6.323e-017 5.801e-017 -16.199 -16.237 -0.037 + H[14C][18O]O2- 5.972e-018 5.464e-018 -17.224 -17.262 -0.039 + H[14C]O[18O]O- 5.972e-018 5.464e-018 -17.224 -17.262 -0.039 + H[14C]O2[18O]- 5.972e-018 5.464e-018 -17.224 -17.262 -0.039 + Ca[14C]O3 3.465e-018 3.471e-018 -17.460 -17.460 0.001 + [14C]O[18O] 2.591e-018 2.595e-018 -17.587 -17.586 0.001 + [14C]O3-2 1.776e-018 1.245e-018 -17.751 -17.905 -0.154 + CaH[14C]O2[18O]+ 1.262e-019 1.157e-019 -18.899 -18.937 -0.037 + CaH[14C][18O]O2+ 1.262e-019 1.157e-019 -18.899 -18.937 -0.037 + CaH[14C]O[18O]O+ 1.262e-019 1.157e-019 -18.899 -18.937 -0.037 + Ca[14C]O2[18O] 2.074e-020 2.078e-020 -19.683 -19.682 0.001 + H[14C][18O]2O- 1.191e-020 1.090e-020 -19.924 -19.962 -0.039 + H[14C][18O]O[18O]- 1.191e-020 1.090e-020 -19.924 -19.962 -0.039 + H[14C]O[18O]2- 1.191e-020 1.090e-020 -19.924 -19.962 -0.039 + [14C]O2[18O]-2 1.063e-020 7.452e-021 -19.973 -20.128 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 5.724e-017 + O[18O] 5.713e-017 5.722e-017 -16.243 -16.242 0.001 + [18O]2 5.699e-020 5.708e-020 -19.244 -19.244 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.19 -125.05 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 + [14C]H4(g) -132.43 -135.29 -2.86 [14C]H4 + [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 + [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] + [18O]2(g) -16.95 -19.24 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.27 -12.11 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.41 -6.71 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.23 -123.09 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.12 -39.27 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.95 -13.84 -2.89 O2 + O[18O](g) -13.65 -16.54 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 14. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 13. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 14. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.45e-006 5.45e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.71e-005 + Ca[13C]O[18O]2(s) 6.89e-011 6.89e-011 1.38e-007 + Ca[13C][18O]3(s) 4.71e-014 4.71e-014 9.42e-011 + Ca[14C]O3(s) 2.89e-016 2.89e-016 5.79e-013 + Ca[14C]O2[18O](s) 1.78e-018 1.78e-018 3.56e-015 + Ca[14C]O[18O]2(s) 3.66e-021 3.66e-021 7.31e-018 + Ca[14C][18O]3(s) 2.50e-024 2.50e-024 5.00e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9952 permil + R(13C) 1.10483e-002 -11.798 permil + R(14C) 5.84531e-013 49.71 pmc + R(18O) H2O(l) 1.99518e-003 -4.9968 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9968 permil + R(13C) CO2(aq) 1.09692e-002 -18.87 permil + R(14C) CO2(aq) 5.76189e-013 49 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9968 permil + R(13C) HCO3- 1.10647e-002 -10.334 permil + R(14C) HCO3- 5.86258e-013 49.857 pmc + R(18O) CO3-2 1.99518e-003 -4.9968 permil + R(13C) CO3-2 1.10488e-002 -11.754 permil + R(14C) CO3-2 5.84577e-013 49.714 pmc + R(18O) Calcite 2.05262e-003 23.649 permil + R(13C) Calcite 1.10866e-002 -8.3738 permil + R(14C) Calcite 5.88583e-013 50.054 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6107e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.452e-005 6.434e-005 + [14C] 3.414e-015 3.404e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 10.884 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -121.581 -121.580 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.979e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.099e-006 1.009e-006 -5.959 -5.996 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.034e-008 6.044e-008 -7.219 -7.219 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.555e-039 + H2 1.278e-039 1.280e-039 -38.894 -38.893 0.001 +O(0) 5.082e-015 + O2 2.531e-015 2.535e-015 -14.597 -14.596 0.001 + O[18O] 1.010e-017 1.012e-017 -16.996 -16.995 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -123.541 -123.540 0.001 +[13C](4) 6.452e-005 + H[13C]O3- 5.204e-005 4.762e-005 -4.284 -4.322 -0.039 + [13C]O2 1.093e-005 1.095e-005 -4.961 -4.961 0.001 + CaH[13C]O3+ 1.099e-006 1.009e-006 -5.959 -5.996 -0.037 + H[13C]O2[18O]- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 + H[13C][18O]O2- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 + H[13C]O[18O]O- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 + Ca[13C]O3 6.034e-008 6.044e-008 -7.219 -7.219 0.001 + [13C]O[18O] 4.544e-008 4.552e-008 -7.343 -7.342 0.001 + [13C]O3-2 3.093e-008 2.168e-008 -7.510 -7.664 -0.154 + CaH[13C]O[18O]O+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 + CaH[13C][18O]O2+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 + CaH[13C]O2[18O]+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 + Ca[13C]O2[18O] 3.612e-010 3.618e-010 -9.442 -9.442 0.001 + H[13C][18O]O[18O]- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 + H[13C][18O]2O- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 + H[13C]O[18O]2- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 + [13C]O2[18O]-2 1.851e-010 1.297e-010 -9.733 -9.887 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -133.821 -133.820 0.001 +[14C](4) 3.414e-015 + H[14C]O3- 2.757e-015 2.523e-015 -14.560 -14.598 -0.039 + [14C]O2 5.740e-016 5.750e-016 -15.241 -15.240 0.001 + CaH[14C]O3+ 5.825e-017 5.344e-017 -16.235 -16.272 -0.037 + H[14C][18O]O2- 5.501e-018 5.034e-018 -17.260 -17.298 -0.039 + H[14C]O[18O]O- 5.501e-018 5.034e-018 -17.260 -17.298 -0.039 + H[14C]O2[18O]- 5.501e-018 5.034e-018 -17.260 -17.298 -0.039 + Ca[14C]O3 3.192e-018 3.198e-018 -17.496 -17.495 0.001 + [14C]O[18O] 2.387e-018 2.391e-018 -17.622 -17.621 0.001 + [14C]O3-2 1.636e-018 1.147e-018 -17.786 -17.940 -0.154 + CaH[14C]O2[18O]+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 + CaH[14C][18O]O2+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 + CaH[14C]O[18O]O+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 + Ca[14C]O2[18O] 1.911e-020 1.914e-020 -19.719 -19.718 0.001 + H[14C][18O]O[18O]- 1.098e-020 1.004e-020 -19.960 -19.998 -0.039 + H[14C]O[18O]2- 1.098e-020 1.004e-020 -19.960 -19.998 -0.039 + H[14C][18O]2O- 1.098e-020 1.004e-020 -19.960 -19.998 -0.039 + [14C]O2[18O]-2 9.794e-021 6.865e-021 -20.009 -20.163 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 1.012e-017 + O[18O] 1.010e-017 1.012e-017 -16.996 -16.995 0.001 + [18O]2 1.007e-020 1.009e-020 -19.997 -19.996 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -120.68 -123.54 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.14 -20.64 -1.50 [14C][18O]2 + [14C]H4(g) -130.96 -133.82 -2.86 [14C]H4 + [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 + [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] + [18O]2(g) -17.71 -20.00 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.30 -12.15 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.45 -6.75 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.24 -4.05 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.14 -9.45 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -118.72 -121.58 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.74 -38.89 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.70 -14.60 -2.89 O2 + O[18O](g) -14.40 -17.30 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 15. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 14. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 15. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.45e-006 5.45e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.72e-005 + Ca[13C]O[18O]2(s) 6.89e-011 6.89e-011 1.38e-007 + Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.43e-011 + Ca[14C]O3(s) 2.66e-016 2.66e-016 5.33e-013 + Ca[14C]O2[18O](s) 1.64e-018 1.64e-018 3.28e-015 + Ca[14C]O[18O]2(s) 3.37e-021 3.37e-021 6.74e-018 + Ca[14C][18O]3(s) 2.30e-024 2.30e-024 4.61e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9951 permil + R(13C) 1.10574e-002 -10.981 permil + R(14C) 5.38489e-013 45.794 pmc + R(18O) H2O(l) 1.99518e-003 -4.9966 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9966 permil + R(13C) CO2(aq) 1.09783e-002 -18.058 permil + R(14C) CO2(aq) 5.30804e-013 45.141 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9966 permil + R(13C) HCO3- 1.10738e-002 -9.5154 permil + R(14C) HCO3- 5.40080e-013 45.93 pmc + R(18O) CO3-2 1.99518e-003 -4.9966 permil + R(13C) CO3-2 1.10579e-002 -10.937 permil + R(14C) CO3-2 5.38531e-013 45.798 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.10957e-002 -7.5536 permil + R(14C) Calcite 5.42221e-013 46.112 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.253e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6718e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.458e-005 6.439e-005 + [14C] 3.145e-015 3.136e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 10.818 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -121.055 -121.054 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.039e-008 6.049e-008 -7.219 -7.218 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.459e-039 + H2 1.730e-039 1.732e-039 -38.762 -38.761 0.001 +O(0) 2.773e-015 + O2 1.381e-015 1.383e-015 -14.860 -14.859 0.001 + O[18O] 5.511e-018 5.520e-018 -17.259 -17.258 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -123.015 -123.014 0.001 +[13C](4) 6.458e-005 + H[13C]O3- 5.208e-005 4.766e-005 -4.283 -4.322 -0.039 + [13C]O2 1.094e-005 1.095e-005 -4.961 -4.960 0.001 + CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 + H[13C][18O]O2- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 + H[13C]O[18O]O- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 + H[13C]O2[18O]- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 + Ca[13C]O3 6.039e-008 6.049e-008 -7.219 -7.218 0.001 + [13C]O[18O] 4.548e-008 4.555e-008 -7.342 -7.341 0.001 + [13C]O3-2 3.095e-008 2.169e-008 -7.509 -7.664 -0.154 + CaH[13C][18O]O2+ 2.195e-009 2.014e-009 -8.659 -8.696 -0.037 + CaH[13C]O2[18O]+ 2.195e-009 2.014e-009 -8.659 -8.696 -0.037 + CaH[13C]O[18O]O+ 2.195e-009 2.014e-009 -8.659 -8.696 -0.037 + Ca[13C]O2[18O] 3.615e-010 3.620e-010 -9.442 -9.441 0.001 + H[13C][18O]O[18O]- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 + H[13C][18O]2O- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 + H[13C]O[18O]2- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 + [13C]O2[18O]-2 1.853e-010 1.299e-010 -9.732 -9.887 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -133.330 -133.329 0.001 +[14C](4) 3.145e-015 + H[14C]O3- 2.540e-015 2.324e-015 -14.595 -14.634 -0.039 + [14C]O2 5.288e-016 5.297e-016 -15.277 -15.276 0.001 + CaH[14C]O3+ 5.366e-017 4.923e-017 -16.270 -16.308 -0.037 + H[14C][18O]O2- 5.068e-018 4.637e-018 -17.295 -17.334 -0.039 + H[14C]O[18O]O- 5.068e-018 4.637e-018 -17.295 -17.334 -0.039 + H[14C]O2[18O]- 5.068e-018 4.637e-018 -17.295 -17.334 -0.039 + Ca[14C]O3 2.941e-018 2.946e-018 -17.532 -17.531 0.001 + [14C]O[18O] 2.199e-018 2.202e-018 -17.658 -17.657 0.001 + [14C]O3-2 1.507e-018 1.057e-018 -17.822 -17.976 -0.154 + CaH[14C]O2[18O]+ 1.071e-019 9.822e-020 -18.970 -19.008 -0.037 + CaH[14C][18O]O2+ 1.071e-019 9.822e-020 -18.970 -19.008 -0.037 + CaH[14C]O[18O]O+ 1.071e-019 9.822e-020 -18.970 -19.008 -0.037 + Ca[14C]O2[18O] 1.760e-020 1.763e-020 -19.754 -19.754 0.001 + H[14C]O[18O]2- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 + H[14C][18O]2O- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 + H[14C][18O]O[18O]- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 + [14C]O2[18O]-2 9.022e-021 6.324e-021 -20.045 -20.199 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 5.522e-018 + O[18O] 5.511e-018 5.520e-018 -17.259 -17.258 0.001 + [18O]2 5.498e-021 5.507e-021 -20.260 -20.259 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -120.15 -123.01 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.17 -20.68 -1.50 [14C][18O]2 + [14C]H4(g) -130.47 -133.33 -2.86 [14C]H4 + [14C]O2(g) -13.81 -15.28 -1.47 [14C]O2 + [14C]O[18O](g) -16.19 -17.98 -1.79 [14C]O[18O] + [18O]2(g) -17.97 -20.26 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.34 -12.18 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.48 -6.78 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.27 -4.08 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.17 -9.48 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -118.19 -121.05 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.61 -38.76 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.97 -14.86 -2.89 O2 + O[18O](g) -14.67 -17.56 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 16. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 15. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 16. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.72e-005 + Ca[13C]O[18O]2(s) 6.90e-011 6.90e-011 1.38e-007 + Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.44e-011 + Ca[14C]O3(s) 2.45e-016 2.45e-016 4.91e-013 + Ca[14C]O2[18O](s) 1.51e-018 1.51e-018 3.02e-015 + Ca[14C]O[18O]2(s) 3.10e-021 3.10e-021 6.21e-018 + Ca[14C][18O]3(s) 2.12e-024 2.12e-024 4.25e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.995 permil + R(13C) 1.10659e-002 -10.228 permil + R(14C) 4.96073e-013 42.187 pmc + R(18O) H2O(l) 1.99518e-003 -4.9965 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(13C) CO2(aq) 1.09867e-002 -17.31 permil + R(14C) CO2(aq) 4.88993e-013 41.585 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9965 permil + R(13C) HCO3- 1.10822e-002 -8.7612 permil + R(14C) HCO3- 4.97538e-013 42.312 pmc + R(18O) CO3-2 1.99518e-003 -4.9965 permil + R(13C) CO3-2 1.10663e-002 -10.184 permil + R(14C) CO3-2 4.96111e-013 42.19 pmc + R(13C) CH4(aq) 1.09867e-002 -17.31 permil + R(14C) CH4(aq) 4.88993e-013 41.585 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11042e-002 -6.7979 permil + R(14C) Calcite 4.99511e-013 42.48 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6003e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-013 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.9318e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.462e-005 6.444e-005 + [14C] 2.897e-015 2.889e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.659 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 5.787e-022 + CH4 5.787e-022 5.797e-022 -21.238 -21.237 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.043e-008 6.053e-008 -7.219 -7.218 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.114e-014 + H2 1.557e-014 1.560e-014 -13.808 -13.807 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.769 -64.768 0.001 + O[18O] 0.000e+000 0.000e+000 -67.167 -67.167 0.001 +[13C](-4) 6.358e-024 + [13C]H4 6.358e-024 6.368e-024 -23.197 -23.196 0.001 +[13C](4) 6.462e-005 + H[13C]O3- 5.212e-005 4.769e-005 -4.283 -4.322 -0.039 + [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 + CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 + H[13C]O[18O]O- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 + H[13C]O2[18O]- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 + H[13C][18O]O2- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 + Ca[13C]O3 6.043e-008 6.053e-008 -7.219 -7.218 0.001 + [13C]O[18O] 4.551e-008 4.559e-008 -7.342 -7.341 0.001 + [13C]O3-2 3.097e-008 2.171e-008 -7.509 -7.663 -0.154 + CaH[13C]O2[18O]+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 + CaH[13C]O[18O]O+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 + CaH[13C][18O]O2+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 + Ca[13C]O2[18O] 3.617e-010 3.623e-010 -9.442 -9.441 0.001 + H[13C][18O]O[18O]- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 + H[13C][18O]2O- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 + H[13C]O[18O]2- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 + [13C]O2[18O]-2 1.854e-010 1.299e-010 -9.732 -9.886 -0.154 +[14C](-4) 2.830e-034 + [14C]H4 2.830e-034 2.834e-034 -33.548 -33.548 0.001 +[14C](4) 2.897e-015 + H[14C]O3- 2.340e-015 2.141e-015 -14.631 -14.669 -0.039 + [14C]O2 4.871e-016 4.879e-016 -15.312 -15.312 0.001 + CaH[14C]O3+ 4.943e-017 4.535e-017 -16.306 -16.343 -0.037 + H[14C][18O]O2- 4.669e-018 4.272e-018 -17.331 -17.369 -0.039 + H[14C]O[18O]O- 4.669e-018 4.272e-018 -17.331 -17.369 -0.039 + H[14C]O2[18O]- 4.669e-018 4.272e-018 -17.331 -17.369 -0.039 + Ca[14C]O3 2.709e-018 2.714e-018 -17.567 -17.566 0.001 + [14C]O[18O] 2.026e-018 2.029e-018 -17.693 -17.693 0.001 + [14C]O3-2 1.389e-018 9.733e-019 -17.857 -18.012 -0.154 + CaH[14C]O2[18O]+ 9.862e-020 9.048e-020 -19.006 -19.043 -0.037 + CaH[14C][18O]O2+ 9.862e-020 9.048e-020 -19.006 -19.043 -0.037 + CaH[14C]O[18O]O+ 9.862e-020 9.048e-020 -19.006 -19.043 -0.037 + Ca[14C]O2[18O] 1.622e-020 1.624e-020 -19.790 -19.789 0.001 + H[14C][18O]2O- 9.315e-021 8.523e-021 -20.031 -20.069 -0.039 + H[14C][18O]O[18O]- 9.315e-021 8.523e-021 -20.031 -20.069 -0.039 + H[14C]O[18O]2- 9.315e-021 8.523e-021 -20.031 -20.069 -0.039 + [14C]O2[18O]-2 8.312e-021 5.826e-021 -20.080 -20.235 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.167 -67.167 0.001 + [18O]2 0.000e+000 0.000e+000 -70.169 -70.168 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -20.34 -23.20 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.21 -20.71 -1.50 [14C][18O]2 + [14C]H4(g) -30.69 -33.55 -2.86 [14C]H4 + [14C]O2(g) -13.84 -15.31 -1.47 [14C]O2 + [14C]O[18O](g) -16.22 -18.01 -1.79 [14C]O[18O] + [18O]2(g) -67.88 -70.17 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.37 -12.22 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.52 -6.82 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.31 -4.12 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.21 -9.52 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -18.38 -21.24 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.66 -13.81 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.88 -64.77 -2.89 O2 + O[18O](g) -64.58 -67.47 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 17. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 16. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 17. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 5.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.73e-005 + Ca[13C]O[18O]2(s) 6.90e-011 6.90e-011 1.38e-007 + Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.45e-011 + Ca[14C]O3(s) 2.26e-016 2.26e-016 4.52e-013 + Ca[14C]O2[18O](s) 1.39e-018 1.39e-018 2.79e-015 + Ca[14C]O[18O]2(s) 2.86e-021 2.86e-021 5.72e-018 + Ca[14C][18O]3(s) 1.96e-024 1.95e-024 3.91e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9948 permil + R(13C) 1.10736e-002 -9.5336 permil + R(14C) 4.56997e-013 38.864 pmc + R(18O) H2O(l) 1.99518e-003 -4.9964 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(13C) CO2(aq) 1.09944e-002 -16.621 permil + R(14C) CO2(aq) 4.50475e-013 38.309 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9964 permil + R(13C) HCO3- 1.10900e-002 -8.0661 permil + R(14C) HCO3- 4.58348e-013 38.979 pmc + R(18O) CO3-2 1.99518e-003 -4.9964 permil + R(13C) CO3-2 1.10741e-002 -9.4896 permil + R(14C) CO3-2 4.57033e-013 38.867 pmc + R(13C) CH4(aq) 1.09944e-002 -16.621 permil + R(14C) CH4(aq) 4.50475e-013 38.309 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11120e-002 -6.1014 permil + R(14C) Calcite 4.60165e-013 39.133 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6829e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0436e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.467e-005 6.448e-005 + [14C] 2.669e-015 2.661e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.443 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.080e-023 + CH4 1.080e-023 1.082e-023 -22.967 -22.966 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.048e-008 6.057e-008 -7.218 -7.218 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.151e-014 + H2 5.755e-015 5.764e-015 -14.240 -14.239 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -63.904 -63.903 0.001 + O[18O] 0.000e+000 0.000e+000 -66.303 -66.302 0.001 +[13C](-4) 1.187e-025 + [13C]H4 1.187e-025 1.189e-025 -24.925 -24.925 0.001 +[13C](4) 6.467e-005 + H[13C]O3- 5.216e-005 4.772e-005 -4.283 -4.321 -0.039 + [13C]O2 1.095e-005 1.097e-005 -4.960 -4.960 0.001 + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 + H[13C]O2[18O]- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 + H[13C][18O]O2- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 + H[13C]O[18O]O- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 + Ca[13C]O3 6.048e-008 6.057e-008 -7.218 -7.218 0.001 + [13C]O[18O] 4.554e-008 4.562e-008 -7.342 -7.341 0.001 + [13C]O3-2 3.100e-008 2.173e-008 -7.509 -7.663 -0.154 + CaH[13C]O[18O]O+ 2.198e-009 2.017e-009 -8.658 -8.695 -0.037 + CaH[13C][18O]O2+ 2.198e-009 2.017e-009 -8.658 -8.695 -0.037 + CaH[13C]O2[18O]+ 2.198e-009 2.017e-009 -8.658 -8.695 -0.037 + Ca[13C]O2[18O] 3.620e-010 3.626e-010 -9.441 -9.441 0.001 + H[13C][18O]O[18O]- 2.076e-010 1.900e-010 -9.683 -9.721 -0.039 + H[13C][18O]2O- 2.076e-010 1.900e-010 -9.683 -9.721 -0.039 + H[13C]O[18O]2- 2.076e-010 1.900e-010 -9.683 -9.721 -0.039 + [13C]O2[18O]-2 1.855e-010 1.300e-010 -9.732 -9.886 -0.154 +[14C](-4) 4.864e-036 + [14C]H4 4.864e-036 4.872e-036 -35.313 -35.312 0.001 +[14C](4) 2.669e-015 + H[14C]O3- 2.156e-015 1.972e-015 -14.666 -14.705 -0.039 + [14C]O2 4.488e-016 4.495e-016 -15.348 -15.347 0.001 + CaH[14C]O3+ 4.554e-017 4.178e-017 -16.342 -16.379 -0.037 + H[14C][18O]O2- 4.301e-018 3.935e-018 -17.366 -17.405 -0.039 + H[14C]O[18O]O- 4.301e-018 3.935e-018 -17.366 -17.405 -0.039 + H[14C]O2[18O]- 4.301e-018 3.935e-018 -17.366 -17.405 -0.039 + Ca[14C]O3 2.496e-018 2.500e-018 -17.603 -17.602 0.001 + [14C]O[18O] 1.866e-018 1.869e-018 -17.729 -17.728 0.001 + [14C]O3-2 1.279e-018 8.966e-019 -17.893 -18.047 -0.154 + CaH[14C]O2[18O]+ 9.085e-020 8.335e-020 -19.042 -19.079 -0.037 + CaH[14C][18O]O2+ 9.085e-020 8.335e-020 -19.042 -19.079 -0.037 + CaH[14C]O[18O]O+ 9.085e-020 8.335e-020 -19.042 -19.079 -0.037 + Ca[14C]O2[18O] 1.494e-020 1.496e-020 -19.826 -19.825 0.001 + H[14C][18O]O[18O]- 8.581e-021 7.852e-021 -20.066 -20.105 -0.039 + H[14C]O[18O]2- 8.581e-021 7.852e-021 -20.066 -20.105 -0.039 + H[14C][18O]2O- 8.581e-021 7.852e-021 -20.066 -20.105 -0.039 + [14C]O2[18O]-2 7.657e-021 5.367e-021 -20.116 -20.270 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -66.303 -66.302 0.001 + [18O]2 0.000e+000 0.000e+000 -69.304 -69.303 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -22.06 -24.92 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 + [14C]H4(g) -32.45 -35.31 -2.86 [14C]H4 + [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 + [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] + [18O]2(g) -67.01 -69.30 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.56 -6.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -20.11 -22.97 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -11.09 -14.24 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.01 -63.90 -2.89 O2 + O[18O](g) -63.71 -66.60 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 18. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 17. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 18. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 5.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.73e-005 + Ca[13C]O[18O]2(s) 6.91e-011 6.91e-011 1.38e-007 + Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.45e-011 + Ca[14C]O3(s) 2.08e-016 2.08e-016 4.17e-013 + Ca[14C]O2[18O](s) 1.28e-018 1.28e-018 2.57e-015 + Ca[14C]O[18O]2(s) 2.63e-021 2.63e-021 5.27e-018 + Ca[14C][18O]3(s) 1.80e-024 1.80e-024 3.60e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9947 permil + R(13C) 1.10808e-002 -8.8941 permil + R(14C) 4.21000e-013 35.803 pmc + R(18O) H2O(l) 1.99518e-003 -4.9962 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9962 permil + R(13C) CO2(aq) 1.10015e-002 -15.986 permil + R(14C) CO2(aq) 4.14991e-013 35.292 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9962 permil + R(13C) HCO3- 1.10972e-002 -7.4256 permil + R(14C) HCO3- 4.22244e-013 35.908 pmc + R(18O) CO3-2 1.99518e-003 -4.9962 permil + R(13C) CO3-2 1.10813e-002 -8.8501 permil + R(14C) CO3-2 4.21033e-013 35.806 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11192e-002 -5.4597 permil + R(14C) Calcite 4.23918e-013 36.051 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2752e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.6597e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6702e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.471e-005 6.452e-005 + [14C] 2.459e-015 2.451e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 10.885 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -121.593 -121.592 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.103e-006 1.011e-006 -5.958 -5.995 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.051e-008 6.061e-008 -7.218 -7.217 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.538e-039 + H2 1.269e-039 1.271e-039 -38.897 -38.896 0.001 +O(0) 5.153e-015 + O2 2.566e-015 2.570e-015 -14.591 -14.590 0.001 + O[18O] 1.024e-017 1.026e-017 -16.990 -16.989 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -123.552 -123.551 0.001 +[13C](4) 6.471e-005 + H[13C]O3- 5.219e-005 4.775e-005 -4.282 -4.321 -0.039 + [13C]O2 1.096e-005 1.098e-005 -4.960 -4.959 0.001 + CaH[13C]O3+ 1.103e-006 1.011e-006 -5.958 -5.995 -0.037 + H[13C][18O]O2- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 + H[13C]O[18O]O- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 + H[13C]O2[18O]- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 + Ca[13C]O3 6.051e-008 6.061e-008 -7.218 -7.217 0.001 + [13C]O[18O] 4.557e-008 4.565e-008 -7.341 -7.341 0.001 + [13C]O3-2 3.102e-008 2.174e-008 -7.508 -7.663 -0.154 + CaH[13C][18O]O2+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 + CaH[13C]O2[18O]+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 + CaH[13C]O[18O]O+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 + Ca[13C]O2[18O] 3.622e-010 3.628e-010 -9.441 -9.440 0.001 + H[13C][18O]O[18O]- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 + H[13C][18O]2O- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 + H[13C]O[18O]2- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 + [13C]O2[18O]-2 1.856e-010 1.301e-010 -9.731 -9.886 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -133.975 -133.974 0.001 +[14C](4) 2.459e-015 + H[14C]O3- 1.986e-015 1.817e-015 -14.702 -14.741 -0.039 + [14C]O2 4.134e-016 4.141e-016 -15.384 -15.383 0.001 + CaH[14C]O3+ 4.195e-017 3.849e-017 -16.377 -16.415 -0.037 + H[14C][18O]O2- 3.962e-018 3.625e-018 -17.402 -17.441 -0.039 + H[14C]O[18O]O- 3.962e-018 3.625e-018 -17.402 -17.441 -0.039 + H[14C]O2[18O]- 3.962e-018 3.625e-018 -17.402 -17.441 -0.039 + Ca[14C]O3 2.299e-018 2.303e-018 -17.638 -17.638 0.001 + [14C]O[18O] 1.719e-018 1.722e-018 -17.765 -17.764 0.001 + [14C]O3-2 1.178e-018 8.260e-019 -17.929 -18.083 -0.154 + CaH[14C]O2[18O]+ 8.370e-020 7.679e-020 -19.077 -19.115 -0.037 + CaH[14C][18O]O2+ 8.370e-020 7.679e-020 -19.077 -19.115 -0.037 + CaH[14C]O[18O]O+ 8.370e-020 7.679e-020 -19.077 -19.115 -0.037 + Ca[14C]O2[18O] 1.376e-020 1.378e-020 -19.861 -19.861 0.001 + H[14C]O[18O]2- 7.905e-021 7.233e-021 -20.102 -20.141 -0.039 + H[14C][18O]2O- 7.905e-021 7.233e-021 -20.102 -20.141 -0.039 + H[14C][18O]O[18O]- 7.905e-021 7.233e-021 -20.102 -20.141 -0.039 + [14C]O2[18O]-2 7.054e-021 4.944e-021 -20.152 -20.306 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 1.026e-017 + O[18O] 1.024e-017 1.026e-017 -16.990 -16.989 0.001 + [18O]2 1.022e-020 1.023e-020 -19.991 -19.990 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -120.69 -123.55 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.28 -20.78 -1.50 [14C][18O]2 + [14C]H4(g) -131.11 -133.97 -2.86 [14C]H4 + [14C]O2(g) -13.91 -15.38 -1.47 [14C]O2 + [14C]O[18O](g) -16.30 -18.08 -1.79 [14C]O[18O] + [18O]2(g) -17.70 -19.99 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.44 -12.29 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.59 -6.89 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.38 -4.19 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.28 -9.59 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -118.73 -121.59 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.75 -38.90 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.70 -14.59 -2.89 O2 + O[18O](g) -14.40 -17.29 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 19. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 18. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 19. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 6.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.73e-005 + Ca[13C]O[18O]2(s) 6.91e-011 6.91e-011 1.38e-007 + Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.46e-011 + Ca[14C]O3(s) 1.92e-016 1.92e-016 3.84e-013 + Ca[14C]O2[18O](s) 1.18e-018 1.18e-018 2.36e-015 + Ca[14C]O[18O]2(s) 2.43e-021 2.43e-021 4.85e-018 + Ca[14C][18O]3(s) 1.66e-024 1.66e-024 3.32e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9946 permil + R(13C) 1.10874e-002 -8.3047 permil + R(14C) 3.87837e-013 32.983 pmc + R(18O) H2O(l) 1.99518e-003 -4.9961 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9961 permil + R(13C) CO2(aq) 1.10080e-002 -15.401 permil + R(14C) CO2(aq) 3.82302e-013 32.512 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9961 permil + R(13C) HCO3- 1.11038e-002 -6.8355 permil + R(14C) HCO3- 3.88983e-013 33.08 pmc + R(18O) CO3-2 1.99518e-003 -4.9961 permil + R(13C) CO3-2 1.10878e-002 -8.2607 permil + R(14C) CO3-2 3.87868e-013 32.985 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11258e-002 -4.8683 permil + R(14C) Calcite 3.90526e-013 33.211 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2813e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6235e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.475e-005 6.456e-005 + [14C] 2.265e-015 2.258e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.014 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.622 -122.621 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.404e-039 + H2 7.019e-040 7.030e-040 -39.154 -39.153 0.001 +O(0) 1.684e-014 + O2 8.387e-015 8.401e-015 -14.076 -14.076 0.001 + O[18O] 3.347e-017 3.352e-017 -16.475 -16.475 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.580 -124.579 0.001 +[13C](4) 6.475e-005 + H[13C]O3- 5.222e-005 4.778e-005 -4.282 -4.321 -0.039 + [13C]O2 1.097e-005 1.098e-005 -4.960 -4.959 0.001 + CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 + H[13C]O[18O]O- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 + H[13C]O2[18O]- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 + H[13C][18O]O2- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 + Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 + [13C]O[18O] 4.560e-008 4.567e-008 -7.341 -7.340 0.001 + [13C]O3-2 3.103e-008 2.175e-008 -7.508 -7.662 -0.154 + CaH[13C]O2[18O]+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 + CaH[13C]O[18O]O+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 + CaH[13C][18O]O2+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 + Ca[13C]O2[18O] 3.624e-010 3.630e-010 -9.441 -9.440 0.001 + H[13C][18O]O[18O]- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 + H[13C][18O]2O- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 + H[13C]O[18O]2- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 + [13C]O2[18O]-2 1.858e-010 1.302e-010 -9.731 -9.885 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.039 -135.039 0.001 +[14C](4) 2.265e-015 + H[14C]O3- 1.829e-015 1.674e-015 -14.738 -14.776 -0.039 + [14C]O2 3.808e-016 3.815e-016 -15.419 -15.419 0.001 + CaH[14C]O3+ 3.865e-017 3.545e-017 -16.413 -16.450 -0.037 + H[14C][18O]O2- 3.650e-018 3.340e-018 -17.438 -17.476 -0.039 + H[14C]O[18O]O- 3.650e-018 3.340e-018 -17.438 -17.476 -0.039 + H[14C]O2[18O]- 3.650e-018 3.340e-018 -17.438 -17.476 -0.039 + Ca[14C]O3 2.118e-018 2.122e-018 -17.674 -17.673 0.001 + [14C]O[18O] 1.584e-018 1.586e-018 -17.800 -17.800 0.001 + [14C]O3-2 1.086e-018 7.609e-019 -17.964 -18.119 -0.154 + CaH[14C]O2[18O]+ 7.710e-020 7.074e-020 -19.113 -19.150 -0.037 + CaH[14C][18O]O2+ 7.710e-020 7.074e-020 -19.113 -19.150 -0.037 + CaH[14C]O[18O]O+ 7.710e-020 7.074e-020 -19.113 -19.150 -0.037 + Ca[14C]O2[18O] 1.268e-020 1.270e-020 -19.897 -19.896 0.001 + H[14C][18O]2O- 7.283e-021 6.663e-021 -20.138 -20.176 -0.039 + H[14C][18O]O[18O]- 7.283e-021 6.663e-021 -20.138 -20.176 -0.039 + H[14C]O[18O]2- 7.283e-021 6.663e-021 -20.138 -20.176 -0.039 + [14C]O2[18O]-2 6.498e-021 4.555e-021 -20.187 -20.342 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 3.353e-017 + O[18O] 3.347e-017 3.352e-017 -16.475 -16.475 0.001 + [18O]2 3.339e-020 3.344e-020 -19.476 -19.476 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.72 -124.58 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.32 -20.82 -1.50 [14C][18O]2 + [14C]H4(g) -132.18 -135.04 -2.86 [14C]H4 + [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 + [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] + [18O]2(g) -17.19 -19.48 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.48 -12.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.63 -6.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.42 -4.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.31 -9.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.76 -122.62 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.00 -39.15 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.18 -14.08 -2.89 O2 + O[18O](g) -13.88 -16.78 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 20. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 19. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 20. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 6.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 + Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 + Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.46e-011 + Ca[14C]O3(s) 1.77e-016 1.77e-016 3.54e-013 + Ca[14C]O2[18O](s) 1.09e-018 1.09e-018 2.18e-015 + Ca[14C]O[18O]2(s) 2.23e-021 2.23e-021 4.47e-018 + Ca[14C][18O]3(s) 1.53e-024 1.53e-024 3.06e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9944 permil + R(13C) 1.10934e-002 -7.7617 permil + R(14C) 3.57287e-013 30.384 pmc + R(18O) H2O(l) 1.99518e-003 -4.9959 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9959 permil + R(13C) CO2(aq) 1.10140e-002 -14.862 permil + R(14C) CO2(aq) 3.52188e-013 29.951 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9959 permil + R(13C) HCO3- 1.11099e-002 -6.2916 permil + R(14C) HCO3- 3.58343e-013 30.474 pmc + R(18O) CO3-2 1.99518e-003 -4.9959 permil + R(13C) CO3-2 1.10939e-002 -7.7177 permil + R(14C) CO3-2 3.57315e-013 30.387 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11319e-002 -4.3234 permil + R(14C) Calcite 3.59764e-013 30.595 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2802e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7594e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.478e-005 6.459e-005 + [14C] 2.087e-015 2.080e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.008 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.576 -122.575 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.441e-039 + H2 7.205e-040 7.217e-040 -39.142 -39.142 0.001 +O(0) 1.598e-014 + O2 7.958e-015 7.971e-015 -14.099 -14.098 0.001 + O[18O] 3.176e-017 3.181e-017 -16.498 -16.497 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.534 -124.534 0.001 +[13C](4) 6.478e-005 + H[13C]O3- 5.225e-005 4.781e-005 -4.282 -4.320 -0.039 + [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 + H[13C]O2[18O]- 1.042e-007 9.539e-008 -6.982 -7.021 -0.039 + H[13C][18O]O2- 1.042e-007 9.539e-008 -6.982 -7.021 -0.039 + H[13C]O[18O]O- 1.042e-007 9.539e-008 -6.982 -7.021 -0.039 + Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 + [13C]O[18O] 4.562e-008 4.570e-008 -7.341 -7.340 0.001 + [13C]O3-2 3.105e-008 2.176e-008 -7.508 -7.662 -0.154 + CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 + CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 + CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 + Ca[13C]O2[18O] 3.626e-010 3.632e-010 -9.441 -9.440 0.001 + H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 + H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 + H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 + [13C]O2[18O]-2 1.859e-010 1.303e-010 -9.731 -9.885 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.029 -135.029 0.001 +[14C](4) 2.087e-015 + H[14C]O3- 1.685e-015 1.542e-015 -14.773 -14.812 -0.039 + [14C]O2 3.508e-016 3.514e-016 -15.455 -15.454 0.001 + CaH[14C]O3+ 3.560e-017 3.266e-017 -16.449 -16.486 -0.037 + H[14C][18O]O2- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 + H[14C]O[18O]O- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 + H[14C]O2[18O]- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 + Ca[14C]O3 1.951e-018 1.954e-018 -17.710 -17.709 0.001 + [14C]O[18O] 1.459e-018 1.461e-018 -17.836 -17.835 0.001 + [14C]O3-2 1.000e-018 7.010e-019 -18.000 -18.154 -0.154 + CaH[14C]O2[18O]+ 7.103e-020 6.517e-020 -19.149 -19.186 -0.037 + CaH[14C][18O]O2+ 7.103e-020 6.517e-020 -19.149 -19.186 -0.037 + CaH[14C]O[18O]O+ 7.103e-020 6.517e-020 -19.149 -19.186 -0.037 + Ca[14C]O2[18O] 1.168e-020 1.170e-020 -19.933 -19.932 0.001 + H[14C][18O]O[18O]- 6.709e-021 6.139e-021 -20.173 -20.212 -0.039 + H[14C]O[18O]2- 6.709e-021 6.139e-021 -20.173 -20.212 -0.039 + H[14C][18O]2O- 6.709e-021 6.139e-021 -20.173 -20.212 -0.039 + [14C]O2[18O]-2 5.986e-021 4.196e-021 -20.223 -20.377 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 3.182e-017 + O[18O] 3.176e-017 3.181e-017 -16.498 -16.497 0.001 + [18O]2 3.168e-020 3.173e-020 -19.499 -19.499 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.67 -124.53 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.35 -20.85 -1.50 [14C][18O]2 + [14C]H4(g) -132.17 -135.03 -2.86 [14C]H4 + [14C]O2(g) -13.99 -15.45 -1.47 [14C]O2 + [14C]O[18O](g) -16.37 -18.15 -1.79 [14C]O[18O] + [18O]2(g) -17.21 -19.50 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.51 -12.36 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.66 -6.96 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.45 -4.26 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.35 -9.66 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.72 -122.58 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.99 -39.14 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.21 -14.10 -2.89 O2 + O[18O](g) -13.91 -16.80 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 21. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 20. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 21. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 7.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 + Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 + Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.47e-011 + Ca[14C]O3(s) 1.63e-016 1.63e-016 3.26e-013 + Ca[14C]O2[18O](s) 1.00e-018 1.00e-018 2.01e-015 + Ca[14C]O[18O]2(s) 2.06e-021 2.06e-021 4.12e-018 + Ca[14C][18O]3(s) 1.41e-024 1.41e-024 2.82e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9943 permil + R(13C) 1.10990e-002 -7.2613 permil + R(14C) 3.29143e-013 27.991 pmc + R(18O) H2O(l) 1.99518e-003 -4.9958 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9958 permil + R(13C) CO2(aq) 1.10196e-002 -14.365 permil + R(14C) CO2(aq) 3.24446e-013 27.592 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9958 permil + R(13C) HCO3- 1.11155e-002 -5.7904 permil + R(14C) HCO3- 3.30116e-013 28.074 pmc + R(18O) CO3-2 1.99518e-003 -4.9958 permil + R(13C) CO3-2 1.10995e-002 -7.2172 permil + R(14C) CO3-2 3.29169e-013 27.993 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11375e-002 -3.8212 permil + R(14C) Calcite 3.31425e-013 28.185 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2436e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.4705e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.482e-005 6.463e-005 + [14C] 1.922e-015 1.917e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 10.838 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -121.218 -121.217 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.149e-039 + H2 1.574e-039 1.577e-039 -38.803 -38.802 0.001 +O(0) 3.346e-015 + O2 1.667e-015 1.669e-015 -14.778 -14.777 0.001 + O[18O] 6.650e-018 6.661e-018 -17.177 -17.176 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -123.176 -123.175 0.001 +[13C](4) 6.482e-005 + H[13C]O3- 5.228e-005 4.783e-005 -4.282 -4.320 -0.039 + [13C]O2 1.098e-005 1.100e-005 -4.960 -4.959 0.001 + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 + H[13C][18O]O2- 1.043e-007 9.543e-008 -6.982 -7.020 -0.039 + H[13C]O[18O]O- 1.043e-007 9.543e-008 -6.982 -7.020 -0.039 + H[13C]O2[18O]- 1.043e-007 9.543e-008 -6.982 -7.020 -0.039 + Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 + [13C]O[18O] 4.565e-008 4.572e-008 -7.341 -7.340 0.001 + [13C]O3-2 3.107e-008 2.177e-008 -7.508 -7.662 -0.154 + CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 + CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 + CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 + Ca[13C]O2[18O] 3.628e-010 3.634e-010 -9.440 -9.440 0.001 + H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 + H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 + H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 + [13C]O2[18O]-2 1.859e-010 1.303e-010 -9.731 -9.885 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -133.707 -133.706 0.001 +[14C](4) 1.922e-015 + H[14C]O3- 1.553e-015 1.421e-015 -14.809 -14.848 -0.039 + [14C]O2 3.232e-016 3.237e-016 -15.491 -15.490 0.001 + CaH[14C]O3+ 3.280e-017 3.009e-017 -16.484 -16.522 -0.037 + H[14C][18O]O2- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 + H[14C]O[18O]O- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 + H[14C]O2[18O]- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 + Ca[14C]O3 1.798e-018 1.800e-018 -17.745 -17.745 0.001 + [14C]O[18O] 1.344e-018 1.346e-018 -17.872 -17.871 0.001 + [14C]O3-2 9.213e-019 6.458e-019 -18.036 -18.190 -0.154 + CaH[14C]O2[18O]+ 6.543e-020 6.003e-020 -19.184 -19.222 -0.037 + CaH[14C][18O]O2+ 6.543e-020 6.003e-020 -19.184 -19.222 -0.037 + CaH[14C]O[18O]O+ 6.543e-020 6.003e-020 -19.184 -19.222 -0.037 + Ca[14C]O2[18O] 1.076e-020 1.078e-020 -19.968 -19.968 0.001 + H[14C]O[18O]2- 6.180e-021 5.655e-021 -20.209 -20.248 -0.039 + H[14C][18O]2O- 6.180e-021 5.655e-021 -20.209 -20.248 -0.039 + H[14C][18O]O[18O]- 6.180e-021 5.655e-021 -20.209 -20.248 -0.039 + [14C]O2[18O]-2 5.515e-021 3.865e-021 -20.258 -20.413 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 6.663e-018 + O[18O] 6.650e-018 6.661e-018 -17.177 -17.176 0.001 + [18O]2 6.634e-021 6.645e-021 -20.178 -20.178 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -120.32 -123.18 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 + [14C]H4(g) -130.85 -133.71 -2.86 [14C]H4 + [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 + [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] + [18O]2(g) -17.89 -20.18 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.55 -12.40 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.70 -7.00 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.49 -4.30 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.39 -9.70 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -118.36 -121.22 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.65 -38.80 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.89 -14.78 -2.89 O2 + O[18O](g) -14.59 -17.48 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 22. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 21. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 22. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 7.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 + Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 + Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.47e-011 + Ca[14C]O3(s) 1.50e-016 1.50e-016 3.00e-013 + Ca[14C]O2[18O](s) 9.24e-019 9.24e-019 1.85e-015 + Ca[14C]O[18O]2(s) 1.90e-021 1.90e-021 3.79e-018 + Ca[14C][18O]3(s) 1.30e-024 1.30e-024 2.60e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9941 permil + R(13C) 1.11042e-002 -6.8001 permil + R(14C) 3.03216e-013 25.786 pmc + R(18O) H2O(l) 1.99518e-003 -4.9957 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(13C) CO2(aq) 1.10247e-002 -13.908 permil + R(14C) CO2(aq) 2.98889e-013 25.418 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9957 permil + R(13C) HCO3- 1.11206e-002 -5.3286 permil + R(14C) HCO3- 3.04112e-013 25.862 pmc + R(18O) CO3-2 1.99518e-003 -4.9957 permil + R(13C) CO3-2 1.11047e-002 -6.7561 permil + R(14C) CO3-2 3.03240e-013 25.788 pmc + R(13C) CH4(aq) 1.10247e-002 -13.908 permil + R(14C) CH4(aq) 2.98889e-013 25.418 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11427e-002 -3.3585 permil + R(14C) Calcite 3.05318e-013 25.965 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6852e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.4211e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.4211e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.485e-005 6.466e-005 + [14C] 1.771e-015 1.766e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.690 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 37 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.018e-021 + CH4 1.018e-021 1.019e-021 -20.992 -20.992 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.586e-014 + H2 1.793e-014 1.796e-014 -13.746 -13.746 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.891 -64.890 0.001 + O[18O] 0.000e+000 0.000e+000 -67.290 -67.289 0.001 +[13C](-4) 1.122e-023 + [13C]H4 1.122e-023 1.124e-023 -22.950 -22.949 0.001 +[13C](4) 6.485e-005 + H[13C]O3- 5.230e-005 4.785e-005 -4.281 -4.320 -0.039 + [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 + H[13C]O[18O]O- 1.043e-007 9.548e-008 -6.982 -7.020 -0.039 + H[13C]O2[18O]- 1.043e-007 9.548e-008 -6.982 -7.020 -0.039 + H[13C][18O]O2- 1.043e-007 9.548e-008 -6.982 -7.020 -0.039 + Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 + [13C]O[18O] 4.567e-008 4.574e-008 -7.340 -7.340 0.001 + [13C]O3-2 3.108e-008 2.178e-008 -7.508 -7.662 -0.154 + CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 + CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 + CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 + Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 + H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 + H[13C][18O]2O- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 + H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 + [13C]O2[18O]-2 1.860e-010 1.304e-010 -9.730 -9.885 -0.154 +[14C](-4) 3.042e-034 + [14C]H4 3.042e-034 3.047e-034 -33.517 -33.516 0.001 +[14C](4) 1.771e-015 + H[14C]O3- 1.430e-015 1.309e-015 -14.845 -14.883 -0.039 + [14C]O2 2.977e-016 2.982e-016 -15.526 -15.525 0.001 + CaH[14C]O3+ 3.021e-017 2.772e-017 -16.520 -16.557 -0.037 + H[14C][18O]O2- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 + H[14C]O[18O]O- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 + H[14C]O2[18O]- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 + Ca[14C]O3 1.656e-018 1.659e-018 -17.781 -17.780 0.001 + [14C]O[18O] 1.238e-018 1.240e-018 -17.907 -17.907 0.001 + [14C]O3-2 8.487e-019 5.949e-019 -18.071 -18.226 -0.154 + CaH[14C]O2[18O]+ 6.028e-020 5.530e-020 -19.220 -19.257 -0.037 + CaH[14C][18O]O2+ 6.028e-020 5.530e-020 -19.220 -19.257 -0.037 + CaH[14C]O[18O]O+ 6.028e-020 5.530e-020 -19.220 -19.257 -0.037 + Ca[14C]O2[18O] 9.912e-021 9.928e-021 -20.004 -20.003 0.001 + H[14C][18O]2O- 5.693e-021 5.209e-021 -20.245 -20.283 -0.039 + H[14C][18O]O[18O]- 5.693e-021 5.209e-021 -20.245 -20.283 -0.039 + H[14C]O[18O]2- 5.693e-021 5.209e-021 -20.245 -20.283 -0.039 + [14C]O2[18O]-2 5.080e-021 3.561e-021 -20.294 -20.448 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.290 -67.289 0.001 + [18O]2 0.000e+000 0.000e+000 -70.291 -70.290 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -20.09 -22.95 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 + [14C]H4(g) -30.66 -33.52 -2.86 [14C]H4 + [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 + [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] + [18O]2(g) -68.00 -70.29 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.59 -12.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -18.13 -20.99 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.60 -13.75 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.00 -64.89 -2.89 O2 + O[18O](g) -64.70 -67.59 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 23. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 22. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 23. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 8.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.75e-005 + Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 + Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 + Ca[14C]O3(s) 1.38e-016 1.38e-016 2.76e-013 + Ca[14C]O2[18O](s) 8.51e-019 8.51e-019 1.70e-015 + Ca[14C]O[18O]2(s) 1.75e-021 1.75e-021 3.49e-018 + Ca[14C][18O]3(s) 1.20e-024 1.19e-024 2.39e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.994 permil + R(13C) 1.11089e-002 -6.3752 permil + R(14C) 2.79331e-013 23.755 pmc + R(18O) H2O(l) 1.99518e-003 -4.9955 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(13C) CO2(aq) 1.10294e-002 -13.486 permil + R(14C) CO2(aq) 2.75345e-013 23.416 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9955 permil + R(13C) HCO3- 1.11254e-002 -4.9031 permil + R(14C) HCO3- 2.80156e-013 23.825 pmc + R(18O) CO3-2 1.99518e-003 -4.9955 permil + R(13C) CO3-2 1.11094e-002 -6.3311 permil + R(14C) CO3-2 2.79353e-013 23.757 pmc + R(13C) CH4(aq) 1.10294e-002 -13.486 permil + R(14C) CH4(aq) 2.75345e-013 23.416 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11474e-002 -2.9321 permil + R(14C) Calcite 2.81267e-013 23.92 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7278e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.065e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.487e-005 6.468e-005 + [14C] 1.631e-015 1.626e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.011 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 3.791e-019 + CH4 3.791e-019 3.797e-019 -18.421 -18.421 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.575e-013 + H2 7.877e-014 7.890e-014 -13.104 -13.103 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.177 -66.176 0.001 + O[18O] 0.000e+000 0.000e+000 -68.576 -68.575 0.001 +[13C](-4) 4.181e-021 + [13C]H4 4.181e-021 4.188e-021 -20.379 -20.378 0.001 +[13C](4) 6.487e-005 + H[13C]O3- 5.232e-005 4.787e-005 -4.281 -4.320 -0.039 + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 + H[13C]O2[18O]- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 + H[13C][18O]O2- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 + H[13C]O[18O]O- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 + Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.569e-008 4.576e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.109e-008 2.179e-008 -7.507 -7.662 -0.154 + CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 + CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 + CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 + Ca[13C]O2[18O] 3.631e-010 3.637e-010 -9.440 -9.439 0.001 + H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 + H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 + H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 + [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.154 +[14C](-4) 1.044e-031 + [14C]H4 1.044e-031 1.046e-031 -30.981 -30.981 0.001 +[14C](4) 1.631e-015 + H[14C]O3- 1.318e-015 1.206e-015 -14.880 -14.919 -0.039 + [14C]O2 2.743e-016 2.747e-016 -15.562 -15.561 0.001 + CaH[14C]O3+ 2.783e-017 2.553e-017 -16.555 -16.593 -0.037 + H[14C][18O]O2- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 + H[14C]O[18O]O- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 + H[14C]O2[18O]- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 + Ca[14C]O3 1.525e-018 1.528e-018 -17.817 -17.816 0.001 + [14C]O[18O] 1.141e-018 1.142e-018 -17.943 -17.942 0.001 + [14C]O3-2 7.819e-019 5.480e-019 -18.107 -18.261 -0.154 + CaH[14C]O2[18O]+ 5.553e-020 5.095e-020 -19.255 -19.293 -0.037 + CaH[14C][18O]O2+ 5.553e-020 5.095e-020 -19.255 -19.293 -0.037 + CaH[14C]O[18O]O+ 5.553e-020 5.095e-020 -19.255 -19.293 -0.037 + Ca[14C]O2[18O] 9.131e-021 9.146e-021 -20.039 -20.039 0.001 + H[14C][18O]O[18O]- 5.245e-021 4.799e-021 -20.280 -20.319 -0.039 + H[14C]O[18O]2- 5.245e-021 4.799e-021 -20.280 -20.319 -0.039 + H[14C][18O]2O- 5.245e-021 4.799e-021 -20.280 -20.319 -0.039 + [14C]O2[18O]-2 4.680e-021 3.280e-021 -20.330 -20.484 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.576 -68.575 0.001 + [18O]2 0.000e+000 0.000e+000 -71.577 -71.576 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.52 -20.38 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.46 -20.96 -1.50 [14C][18O]2 + [14C]H4(g) -28.12 -30.98 -2.86 [14C]H4 + [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 + [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] + [18O]2(g) -69.29 -71.58 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.62 -12.47 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.77 -7.07 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.56 -4.37 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.46 -9.77 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.56 -18.42 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.95 -13.10 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.28 -66.18 -2.89 O2 + O[18O](g) -65.98 -68.88 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 24. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 23. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 24. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 8.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.75e-005 + Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 + Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 + Ca[14C]O3(s) 1.27e-016 1.27e-016 2.55e-013 + Ca[14C]O2[18O](s) 7.84e-019 7.84e-019 1.57e-015 + Ca[14C]O[18O]2(s) 1.61e-021 1.61e-021 3.22e-018 + Ca[14C][18O]3(s) 1.10e-024 1.10e-024 2.20e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9939 permil + R(13C) 1.11133e-002 -5.9837 permil + R(14C) 2.57327e-013 21.884 pmc + R(18O) H2O(l) 1.99518e-003 -4.9954 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(13C) CO2(aq) 1.10338e-002 -13.097 permil + R(14C) CO2(aq) 2.53655e-013 21.571 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9954 permil + R(13C) HCO3- 1.11298e-002 -4.5109 permil + R(14C) HCO3- 2.58088e-013 21.948 pmc + R(18O) CO3-2 1.99518e-003 -4.9954 permil + R(13C) CO3-2 1.11138e-002 -5.9395 permil + R(14C) CO3-2 2.57347e-013 21.885 pmc + R(13C) CH4(aq) 1.10338e-002 -13.097 permil + R(14C) CH4(aq) 2.53655e-013 21.571 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11518e-002 -2.5392 permil + R(14C) Calcite 2.59111e-013 22.035 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8054e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.7764e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.9984e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.490e-005 6.471e-005 + [14C] 1.503e-015 1.498e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.073 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.182e-018 + CH4 1.182e-018 1.184e-018 -17.927 -17.927 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.094e-013 + H2 1.047e-013 1.049e-013 -12.980 -12.979 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.424 -66.423 0.001 + O[18O] 0.000e+000 0.000e+000 -68.823 -68.822 0.001 +[13C](-4) 1.304e-020 + [13C]H4 1.304e-020 1.307e-020 -19.885 -19.884 0.001 +[13C](4) 6.490e-005 + H[13C]O3- 5.234e-005 4.789e-005 -4.281 -4.320 -0.039 + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 + H[13C][18O]O2- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 + H[13C]O[18O]O- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 + H[13C]O2[18O]- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 + Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.571e-008 4.578e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.111e-008 2.180e-008 -7.507 -7.661 -0.154 + CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 + CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 + CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 + Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 + H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + [13C]O2[18O]-2 1.862e-010 1.305e-010 -9.730 -9.884 -0.154 +[14C](-4) 2.999e-031 + [14C]H4 2.999e-031 3.004e-031 -30.523 -30.522 0.001 +[14C](4) 1.503e-015 + H[14C]O3- 1.214e-015 1.111e-015 -14.916 -14.954 -0.039 + [14C]O2 2.527e-016 2.531e-016 -15.597 -15.597 0.001 + CaH[14C]O3+ 2.564e-017 2.352e-017 -16.591 -16.628 -0.037 + H[14C][18O]O2- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 + H[14C]O[18O]O- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 + H[14C]O2[18O]- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 + Ca[14C]O3 1.405e-018 1.408e-018 -17.852 -17.852 0.001 + [14C]O[18O] 1.051e-018 1.052e-018 -17.979 -17.978 0.001 + [14C]O3-2 7.203e-019 5.049e-019 -18.143 -18.297 -0.154 + CaH[14C]O2[18O]+ 5.116e-020 4.693e-020 -19.291 -19.329 -0.037 + CaH[14C][18O]O2+ 5.116e-020 4.693e-020 -19.291 -19.329 -0.037 + CaH[14C]O[18O]O+ 5.116e-020 4.693e-020 -19.291 -19.329 -0.037 + Ca[14C]O2[18O] 8.412e-021 8.425e-021 -20.075 -20.074 0.001 + H[14C]O[18O]2- 4.832e-021 4.421e-021 -20.316 -20.354 -0.039 + H[14C][18O]2O- 4.832e-021 4.421e-021 -20.316 -20.354 -0.039 + H[14C][18O]O[18O]- 4.832e-021 4.421e-021 -20.316 -20.354 -0.039 + [14C]O2[18O]-2 4.311e-021 3.022e-021 -20.365 -20.520 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.823 -68.822 0.001 + [18O]2 0.000e+000 0.000e+000 -71.824 -71.823 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.02 -19.88 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.49 -21.00 -1.50 [14C][18O]2 + [14C]H4(g) -27.66 -30.52 -2.86 [14C]H4 + [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 + [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] + [18O]2(g) -69.53 -71.82 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.66 -12.50 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.80 -7.10 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.59 -4.40 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.49 -9.80 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.07 -17.93 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.83 -12.98 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.53 -66.42 -2.89 O2 + O[18O](g) -66.23 -69.12 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 25. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 24. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 25. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 9.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 + Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 + Ca[14C]O3(s) 1.17e-016 1.17e-016 2.35e-013 + Ca[14C]O2[18O](s) 7.22e-019 7.22e-019 1.44e-015 + Ca[14C]O[18O]2(s) 1.48e-021 1.48e-021 2.97e-018 + Ca[14C][18O]3(s) 1.01e-024 1.01e-024 2.03e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9937 permil + R(13C) 1.11173e-002 -5.6229 permil + R(14C) 2.37057e-013 20.16 pmc + R(18O) H2O(l) 1.99518e-003 -4.9952 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(13C) CO2(aq) 1.10378e-002 -12.739 permil + R(14C) CO2(aq) 2.33674e-013 19.872 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9952 permil + R(13C) HCO3- 1.11338e-002 -4.1496 permil + R(14C) HCO3- 2.37757e-013 20.219 pmc + R(18O) CO3-2 1.99518e-003 -4.9952 permil + R(13C) CO3-2 1.11178e-002 -5.5787 permil + R(14C) CO3-2 2.37076e-013 20.161 pmc + R(13C) CH4(aq) 1.10378e-002 -12.739 permil + R(14C) CH4(aq) 2.33674e-013 19.872 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11559e-002 -2.1771 permil + R(14C) Calcite 2.38700e-013 20.3 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5492e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-013 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1879e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.492e-005 6.473e-005 + [14C] 1.384e-015 1.380e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.020 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 22 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 4.465e-019 + CH4 4.465e-019 4.473e-019 -18.350 -18.349 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.641e-013 + H2 8.207e-014 8.220e-014 -13.086 -13.085 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.212 -66.212 0.001 + O[18O] 0.000e+000 0.000e+000 -68.611 -68.610 0.001 +[13C](-4) 4.929e-021 + [13C]H4 4.929e-021 4.937e-021 -20.307 -20.307 0.001 +[13C](4) 6.492e-005 + H[13C]O3- 5.236e-005 4.791e-005 -4.281 -4.320 -0.039 + [13C]O2 1.100e-005 1.101e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 + H[13C]O[18O]O- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 + H[13C]O2[18O]- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 + H[13C][18O]O2- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 + Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.572e-008 4.580e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.112e-008 2.181e-008 -7.507 -7.661 -0.154 + CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 + CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 + CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 + Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 + H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.154 +[14C](-4) 1.043e-031 + [14C]H4 1.043e-031 1.045e-031 -30.982 -30.981 0.001 +[14C](4) 1.384e-015 + H[14C]O3- 1.118e-015 1.023e-015 -14.951 -14.990 -0.039 + [14C]O2 2.328e-016 2.332e-016 -15.633 -15.632 0.001 + CaH[14C]O3+ 2.362e-017 2.167e-017 -16.627 -16.664 -0.037 + H[14C][18O]O2- 2.231e-018 2.041e-018 -17.652 -17.690 -0.039 + H[14C]O[18O]O- 2.231e-018 2.041e-018 -17.652 -17.690 -0.039 + H[14C]O2[18O]- 2.231e-018 2.041e-018 -17.652 -17.690 -0.039 + Ca[14C]O3 1.295e-018 1.297e-018 -17.888 -17.887 0.001 + [14C]O[18O] 9.679e-019 9.695e-019 -18.014 -18.013 0.001 + [14C]O3-2 6.635e-019 4.651e-019 -18.178 -18.332 -0.154 + CaH[14C]O2[18O]+ 4.713e-020 4.324e-020 -19.327 -19.364 -0.037 + CaH[14C][18O]O2+ 4.713e-020 4.324e-020 -19.327 -19.364 -0.037 + CaH[14C]O[18O]O+ 4.713e-020 4.324e-020 -19.327 -19.364 -0.037 + Ca[14C]O2[18O] 7.749e-021 7.762e-021 -20.111 -20.110 0.001 + H[14C][18O]2O- 4.451e-021 4.073e-021 -20.352 -20.390 -0.039 + H[14C][18O]O[18O]- 4.451e-021 4.073e-021 -20.352 -20.390 -0.039 + H[14C]O[18O]2- 4.451e-021 4.073e-021 -20.352 -20.390 -0.039 + [14C]O2[18O]-2 3.972e-021 2.784e-021 -20.401 -20.555 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.611 -68.610 0.001 + [18O]2 0.000e+000 0.000e+000 -71.612 -71.612 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.45 -20.31 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.53 -21.03 -1.50 [14C][18O]2 + [14C]H4(g) -28.12 -30.98 -2.86 [14C]H4 + [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 + [14C]O[18O](g) -16.55 -18.33 -1.79 [14C]O[18O] + [18O]2(g) -69.32 -71.61 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.69 -12.54 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.84 -7.14 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.63 -4.44 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.53 -9.84 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.49 -18.35 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.94 -13.09 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.32 -66.21 -2.89 O2 + O[18O](g) -66.02 -68.91 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 26. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 25. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 26. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 9.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 + Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.49e-011 + Ca[14C]O3(s) 1.08e-016 1.08e-016 2.16e-013 + Ca[14C]O2[18O](s) 6.65e-019 6.65e-019 1.33e-015 + Ca[14C]O[18O]2(s) 1.37e-021 1.37e-021 2.73e-018 + Ca[14C][18O]3(s) 9.35e-025 9.34e-025 1.87e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9936 permil + R(13C) 1.11211e-002 -5.2904 permil + R(14C) 2.18383e-013 18.572 pmc + R(18O) H2O(l) 1.99518e-003 -4.9951 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(13C) CO2(aq) 1.10415e-002 -12.409 permil + R(14C) CO2(aq) 2.15267e-013 18.307 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9951 permil + R(13C) HCO3- 1.11375e-002 -3.8166 permil + R(14C) HCO3- 2.19029e-013 18.627 pmc + R(18O) CO3-2 1.99518e-003 -4.9951 permil + R(13C) CO3-2 1.11215e-002 -5.2462 permil + R(14C) CO3-2 2.18400e-013 18.573 pmc + R(13C) CH4(aq) 1.10415e-002 -12.409 permil + R(14C) CH4(aq) 2.15267e-013 18.307 pmc + R(18O) Calcite 2.05263e-003 23.651 permil + R(13C) Calcite 1.11596e-002 -1.8435 permil + R(14C) Calcite 2.19897e-013 18.701 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.7716e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6435e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.494e-005 6.475e-005 + [14C] 1.275e-015 1.272e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.048 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 7.413e-019 + CH4 7.413e-019 7.425e-019 -18.130 -18.129 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.863e-013 + H2 9.315e-014 9.331e-014 -13.031 -13.030 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.322 -66.322 0.001 + O[18O] 0.000e+000 0.000e+000 -68.721 -68.721 0.001 +[13C](-4) 8.185e-021 + [13C]H4 8.185e-021 8.199e-021 -20.087 -20.086 0.001 +[13C](4) 6.494e-005 + H[13C]O3- 5.238e-005 4.793e-005 -4.281 -4.319 -0.039 + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.993 -0.037 + H[13C]O2[18O]- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 + H[13C][18O]O2- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 + H[13C]O[18O]O- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 + Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.574e-008 4.581e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.113e-008 2.182e-008 -7.507 -7.661 -0.154 + CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 + H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.863e-010 1.306e-010 -9.730 -9.884 -0.154 +[14C](-4) 1.596e-031 + [14C]H4 1.596e-031 1.598e-031 -30.797 -30.796 0.001 +[14C](4) 1.275e-015 + H[14C]O3- 1.030e-015 9.425e-016 -14.987 -15.026 -0.039 + [14C]O2 2.144e-016 2.148e-016 -15.669 -15.668 0.001 + CaH[14C]O3+ 2.176e-017 1.996e-017 -16.662 -16.700 -0.037 + H[14C][18O]O2- 2.055e-018 1.880e-018 -17.687 -17.726 -0.039 + H[14C]O[18O]O- 2.055e-018 1.880e-018 -17.687 -17.726 -0.039 + H[14C]O2[18O]- 2.055e-018 1.880e-018 -17.687 -17.726 -0.039 + Ca[14C]O3 1.193e-018 1.195e-018 -17.923 -17.923 0.001 + [14C]O[18O] 8.917e-019 8.932e-019 -18.050 -18.049 0.001 + [14C]O3-2 6.113e-019 4.284e-019 -18.214 -18.368 -0.154 + CaH[14C]O2[18O]+ 4.341e-020 3.983e-020 -19.362 -19.400 -0.037 + CaH[14C][18O]O2+ 4.341e-020 3.983e-020 -19.362 -19.400 -0.037 + CaH[14C]O[18O]O+ 4.341e-020 3.983e-020 -19.362 -19.400 -0.037 + Ca[14C]O2[18O] 7.138e-021 7.150e-021 -20.146 -20.146 0.001 + H[14C][18O]O[18O]- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 + H[14C]O[18O]2- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 + H[14C][18O]2O- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 + [14C]O2[18O]-2 3.659e-021 2.564e-021 -20.437 -20.591 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.721 -68.721 0.001 + [18O]2 0.000e+000 0.000e+000 -71.722 -71.722 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.23 -20.09 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.56 -21.07 -1.50 [14C][18O]2 + [14C]H4(g) -27.94 -30.80 -2.86 [14C]H4 + [14C]O2(g) -14.20 -15.67 -1.47 [14C]O2 + [14C]O[18O](g) -16.58 -18.37 -1.79 [14C]O[18O] + [18O]2(g) -69.43 -71.72 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.73 -12.57 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.88 -7.17 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.67 -4.47 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.27 -18.13 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.88 -13.03 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.43 -66.32 -2.89 O2 + O[18O](g) -66.13 -69.02 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 27. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 26. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 27. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.0000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 + Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 + Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.49e-011 + Ca[14C]O3(s) 9.96e-017 9.96e-017 1.99e-013 + Ca[14C]O2[18O](s) 6.13e-019 6.13e-019 1.23e-015 + Ca[14C]O[18O]2(s) 1.26e-021 1.26e-021 2.52e-018 + Ca[14C][18O]3(s) 8.61e-025 8.60e-025 1.72e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9934 permil + R(13C) 1.11245e-002 -4.984 permil + R(14C) 2.01181e-013 17.109 pmc + R(18O) H2O(l) 1.99518e-003 -4.995 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(13C) CO2(aq) 1.10449e-002 -12.104 permil + R(14C) CO2(aq) 1.98309e-013 16.865 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.995 permil + R(13C) HCO3- 1.11410e-002 -3.5098 permil + R(14C) HCO3- 2.01775e-013 17.159 pmc + R(18O) CO3-2 1.99518e-003 -4.995 permil + R(13C) CO3-2 1.11250e-002 -4.9398 permil + R(14C) CO3-2 2.01196e-013 17.11 pmc + R(13C) CH4(aq) 1.10449e-002 -12.104 permil + R(14C) CH4(aq) 1.98309e-013 16.865 pmc + R(18O) Calcite 2.05263e-003 23.651 permil + R(13C) Calcite 1.11630e-002 -1.5361 permil + R(14C) Calcite 2.02575e-013 17.227 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6589e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.496e-005 6.477e-005 + [14C] 1.175e-015 1.171e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.075 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.482e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.229e-018 + CH4 1.229e-018 1.231e-018 -17.910 -17.910 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.114e-013 + H2 1.057e-013 1.059e-013 -12.976 -12.975 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.432 -66.431 0.001 + O[18O] 0.000e+000 0.000e+000 -68.831 -68.830 0.001 +[13C](-4) 1.357e-020 + [13C]H4 1.357e-020 1.360e-020 -19.867 -19.867 0.001 +[13C](4) 6.496e-005 + H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 + H[13C][18O]O2- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 + H[13C]O[18O]O- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 + H[13C]O2[18O]- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 + Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 + [13C]O[18O] 4.575e-008 4.583e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.114e-008 2.182e-008 -7.507 -7.661 -0.154 + CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 + H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.154 +[14C](-4) 2.437e-031 + [14C]H4 2.437e-031 2.441e-031 -30.613 -30.612 0.001 +[14C](4) 1.175e-015 + H[14C]O3- 9.489e-016 8.683e-016 -15.023 -15.061 -0.039 + [14C]O2 1.975e-016 1.979e-016 -15.704 -15.704 0.001 + CaH[14C]O3+ 2.005e-017 1.839e-017 -16.698 -16.735 -0.037 + H[14C][18O]O2- 1.893e-018 1.732e-018 -17.723 -17.761 -0.039 + H[14C]O[18O]O- 1.893e-018 1.732e-018 -17.723 -17.761 -0.039 + H[14C]O2[18O]- 1.893e-018 1.732e-018 -17.723 -17.761 -0.039 + Ca[14C]O3 1.099e-018 1.100e-018 -17.959 -17.958 0.001 + [14C]O[18O] 8.215e-019 8.228e-019 -18.085 -18.085 0.001 + [14C]O3-2 5.631e-019 3.947e-019 -18.249 -18.404 -0.154 + CaH[14C]O2[18O]+ 3.999e-020 3.669e-020 -19.398 -19.435 -0.037 + CaH[14C][18O]O2+ 3.999e-020 3.669e-020 -19.398 -19.435 -0.037 + CaH[14C]O[18O]O+ 3.999e-020 3.669e-020 -19.398 -19.435 -0.037 + Ca[14C]O2[18O] 6.576e-021 6.587e-021 -20.182 -20.181 0.001 + H[14C]O[18O]2- 3.777e-021 3.456e-021 -20.423 -20.461 -0.039 + H[14C][18O]2O- 3.777e-021 3.456e-021 -20.423 -20.461 -0.039 + H[14C][18O]O[18O]- 3.777e-021 3.456e-021 -20.423 -20.461 -0.039 + [14C]O2[18O]-2 3.371e-021 2.362e-021 -20.472 -20.627 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.831 -68.830 0.001 + [18O]2 0.000e+000 0.000e+000 -71.832 -71.831 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.01 -19.87 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.60 -21.10 -1.50 [14C][18O]2 + [14C]H4(g) -27.75 -30.61 -2.86 [14C]H4 + [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 + [14C]O[18O](g) -16.62 -18.40 -1.79 [14C]O[18O] + [18O]2(g) -69.54 -71.83 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.76 -12.61 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.91 -7.21 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.70 -4.51 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.60 -9.91 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.05 -17.91 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.83 -12.98 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.54 -66.43 -2.89 O2 + O[18O](g) -66.24 -69.13 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 28. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 27. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 28. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.0500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 + Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.49e-011 + Ca[14C]O3(s) 9.17e-017 9.17e-017 1.83e-013 + Ca[14C]O2[18O](s) 5.65e-019 5.65e-019 1.13e-015 + Ca[14C]O[18O]2(s) 1.16e-021 1.16e-021 2.32e-018 + Ca[14C][18O]3(s) 7.93e-025 7.92e-025 1.59e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9933 permil + R(13C) 1.11276e-002 -4.7017 permil + R(14C) 1.85333e-013 15.761 pmc + R(18O) H2O(l) 1.99518e-003 -4.9948 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(13C) CO2(aq) 1.10480e-002 -11.824 permil + R(14C) CO2(aq) 1.82688e-013 15.536 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9948 permil + R(13C) HCO3- 1.11441e-002 -3.227 permil + R(14C) HCO3- 1.85880e-013 15.808 pmc + R(18O) CO3-2 1.99518e-003 -4.9948 permil + R(13C) CO3-2 1.11281e-002 -4.6575 permil + R(14C) CO3-2 1.85347e-013 15.762 pmc + R(13C) CH4(aq) 1.10480e-002 -11.824 permil + R(14C) CH4(aq) 1.82688e-013 15.536 pmc + R(18O) Calcite 2.05263e-003 23.651 permil + R(13C) Calcite 1.11662e-002 -1.2528 permil + R(14C) Calcite 1.86617e-013 15.87 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6296e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.3315e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.9968e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.498e-005 6.479e-005 + [14C] 1.082e-015 1.079e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.138 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.482e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 3.948e-018 + CH4 3.948e-018 3.954e-018 -17.404 -17.403 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.830e-013 + H2 1.415e-013 1.417e-013 -12.849 -12.849 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.685 -66.685 0.001 + O[18O] 0.000e+000 0.000e+000 -69.084 -69.084 0.001 +[13C](-4) 4.362e-020 + [13C]H4 4.362e-020 4.369e-020 -19.360 -19.360 0.001 +[13C](4) 6.498e-005 + H[13C]O3- 5.241e-005 4.795e-005 -4.281 -4.319 -0.039 + [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C]O[18O]O- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 + H[13C]O2[18O]- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 + H[13C][18O]O2- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 + Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 + [13C]O[18O] 4.576e-008 4.584e-008 -7.339 -7.339 0.001 + [13C]O3-2 3.115e-008 2.183e-008 -7.507 -7.661 -0.154 + CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 + H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.864e-010 1.307e-010 -9.730 -9.884 -0.154 +[14C](-4) 7.212e-031 + [14C]H4 7.212e-031 7.224e-031 -30.142 -30.141 0.001 +[14C](4) 1.082e-015 + H[14C]O3- 8.742e-016 7.999e-016 -15.058 -15.097 -0.039 + [14C]O2 1.820e-016 1.823e-016 -15.740 -15.739 0.001 + CaH[14C]O3+ 1.847e-017 1.694e-017 -16.734 -16.771 -0.037 + H[14C][18O]O2- 1.744e-018 1.596e-018 -17.758 -17.797 -0.039 + H[14C]O[18O]O- 1.744e-018 1.596e-018 -17.758 -17.797 -0.039 + H[14C]O2[18O]- 1.744e-018 1.596e-018 -17.758 -17.797 -0.039 + Ca[14C]O3 1.012e-018 1.014e-018 -17.995 -17.994 0.001 + [14C]O[18O] 7.567e-019 7.580e-019 -18.121 -18.120 0.001 + [14C]O3-2 5.188e-019 3.636e-019 -18.285 -18.439 -0.154 + CaH[14C]O2[18O]+ 3.684e-020 3.380e-020 -19.434 -19.471 -0.037 + CaH[14C][18O]O2+ 3.684e-020 3.380e-020 -19.434 -19.471 -0.037 + CaH[14C]O[18O]O+ 3.684e-020 3.380e-020 -19.434 -19.471 -0.037 + Ca[14C]O2[18O] 6.058e-021 6.068e-021 -20.218 -20.217 0.001 + H[14C][18O]2O- 3.480e-021 3.184e-021 -20.458 -20.497 -0.039 + H[14C][18O]O[18O]- 3.480e-021 3.184e-021 -20.458 -20.497 -0.039 + H[14C]O[18O]2- 3.480e-021 3.184e-021 -20.458 -20.497 -0.039 + [14C]O2[18O]-2 3.105e-021 2.176e-021 -20.508 -20.662 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.084 -69.084 0.001 + [18O]2 0.000e+000 0.000e+000 -72.086 -72.085 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.50 -19.36 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 + [14C]H4(g) -27.28 -30.14 -2.86 [14C]H4 + [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 + [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] + [18O]2(g) -69.79 -72.08 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.80 -12.64 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.95 -7.24 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.74 -4.54 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.63 -9.94 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.54 -17.40 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.70 -12.85 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.79 -66.68 -2.89 O2 + O[18O](g) -66.49 -69.38 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 29. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 28. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 29. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.1000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 + Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.49e-011 + Ca[14C]O3(s) 8.45e-017 8.45e-017 1.69e-013 + Ca[14C]O2[18O](s) 5.20e-019 5.20e-019 1.04e-015 + Ca[14C]O[18O]2(s) 1.07e-021 1.07e-021 2.14e-018 + Ca[14C][18O]3(s) 7.31e-025 7.30e-025 1.46e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9932 permil + R(13C) 1.11305e-002 -4.4415 permil + R(14C) 1.70733e-013 14.52 pmc + R(18O) H2O(l) 1.99518e-003 -4.9947 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(13C) CO2(aq) 1.10509e-002 -11.566 permil + R(14C) CO2(aq) 1.68297e-013 14.312 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9947 permil + R(13C) HCO3- 1.11470e-002 -2.9665 permil + R(14C) HCO3- 1.71238e-013 14.562 pmc + R(18O) CO3-2 1.99518e-003 -4.9947 permil + R(13C) CO3-2 1.11310e-002 -4.3973 permil + R(14C) CO3-2 1.70747e-013 14.521 pmc + R(13C) CH4(aq) 1.10509e-002 -11.566 permil + R(14C) CH4(aq) 1.68297e-013 14.312 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11691e-002 -0.99171 permil + R(14C) Calcite 1.71917e-013 14.62 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6294e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.9984e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0325e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.500e-005 6.481e-005 + [14C] 9.970e-016 9.941e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.113 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.482e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 2.463e-018 + CH4 2.463e-018 2.467e-018 -17.609 -17.608 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.515e-013 + H2 1.258e-013 1.260e-013 -12.900 -12.900 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.583 -66.582 0.001 + O[18O] 0.000e+000 0.000e+000 -68.982 -68.981 0.001 +[13C](-4) 2.722e-020 + [13C]H4 2.722e-020 2.726e-020 -19.565 -19.564 0.001 +[13C](4) 6.500e-005 + H[13C]O3- 5.242e-005 4.797e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C]O2[18O]- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 + [13C]O[18O] 4.578e-008 4.585e-008 -7.339 -7.339 0.001 + [13C]O3-2 3.115e-008 2.184e-008 -7.506 -7.661 -0.154 + CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 +[14C](-4) 4.145e-031 + [14C]H4 4.145e-031 4.152e-031 -30.382 -30.382 0.001 +[14C](4) 9.970e-016 + H[14C]O3- 8.053e-016 7.369e-016 -15.094 -15.133 -0.039 + [14C]O2 1.676e-016 1.679e-016 -15.776 -15.775 0.001 + CaH[14C]O3+ 1.701e-017 1.561e-017 -16.769 -16.807 -0.037 + H[14C][18O]O2- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 + H[14C]O[18O]O- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 + H[14C]O2[18O]- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 + Ca[14C]O3 9.324e-019 9.339e-019 -18.030 -18.030 0.001 + [14C]O[18O] 6.971e-019 6.983e-019 -18.157 -18.156 0.001 + [14C]O3-2 4.779e-019 3.350e-019 -18.321 -18.475 -0.154 + CaH[14C]O2[18O]+ 3.394e-020 3.114e-020 -19.469 -19.507 -0.037 + CaH[14C][18O]O2+ 3.394e-020 3.114e-020 -19.469 -19.507 -0.037 + CaH[14C]O[18O]O+ 3.394e-020 3.114e-020 -19.469 -19.507 -0.037 + Ca[14C]O2[18O] 5.581e-021 5.590e-021 -20.253 -20.253 0.001 + H[14C][18O]O[18O]- 3.206e-021 2.933e-021 -20.494 -20.533 -0.039 + H[14C]O[18O]2- 3.206e-021 2.933e-021 -20.494 -20.533 -0.039 + H[14C][18O]2O- 3.206e-021 2.933e-021 -20.494 -20.533 -0.039 + [14C]O2[18O]-2 2.860e-021 2.005e-021 -20.544 -20.698 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.982 -68.981 0.001 + [18O]2 0.000e+000 0.000e+000 -71.983 -71.982 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.70 -19.56 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.67 -21.17 -1.50 [14C][18O]2 + [14C]H4(g) -27.52 -30.38 -2.86 [14C]H4 + [14C]O2(g) -14.31 -15.77 -1.47 [14C]O2 + [14C]O[18O](g) -16.69 -18.47 -1.79 [14C]O[18O] + [18O]2(g) -69.69 -71.98 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.98 -7.28 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.75 -17.61 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.75 -12.90 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.69 -66.58 -2.89 O2 + O[18O](g) -66.39 -69.28 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 30. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 29. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 30. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.1500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 + Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 + Ca[14C]O3(s) 7.78e-017 7.78e-017 1.56e-013 + Ca[14C]O2[18O](s) 4.79e-019 4.79e-019 9.59e-016 + Ca[14C]O[18O]2(s) 9.84e-022 9.84e-022 1.97e-018 + Ca[14C][18O]3(s) 6.73e-025 6.72e-025 1.35e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.993 permil + R(13C) 1.11332e-002 -4.2018 permil + R(14C) 1.57284e-013 13.376 pmc + R(18O) H2O(l) 1.99518e-003 -4.9945 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(13C) CO2(aq) 1.10536e-002 -11.328 permil + R(14C) CO2(aq) 1.55039e-013 13.185 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9945 permil + R(13C) HCO3- 1.11497e-002 -2.7264 permil + R(14C) HCO3- 1.57749e-013 13.415 pmc + R(18O) CO3-2 1.99518e-003 -4.9945 permil + R(13C) CO3-2 1.11337e-002 -4.1576 permil + R(14C) CO3-2 1.57296e-013 13.377 pmc + R(13C) CH4(aq) 1.10536e-002 -11.328 permil + R(14C) CH4(aq) 1.55039e-013 13.185 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11718e-002 -0.75115 permil + R(14C) Calcite 1.58374e-013 13.468 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7669e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-013 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.501e-005 6.482e-005 + [14C] 9.185e-016 9.158e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.047 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.482e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 33 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 7.392e-019 + CH4 7.392e-019 7.404e-019 -18.131 -18.131 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.862e-013 + H2 9.309e-014 9.324e-014 -13.031 -13.030 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.322 -66.321 0.001 + O[18O] 0.000e+000 0.000e+000 -68.721 -68.720 0.001 +[13C](-4) 8.171e-021 + [13C]H4 8.171e-021 8.184e-021 -20.088 -20.087 0.001 +[13C](4) 6.501e-005 + H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 + [13C]O3-2 3.116e-008 2.184e-008 -7.506 -7.661 -0.154 + CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 +[14C](-4) 1.146e-031 + [14C]H4 1.146e-031 1.148e-031 -30.941 -30.940 0.001 +[14C](4) 9.185e-016 + H[14C]O3- 7.419e-016 6.788e-016 -15.130 -15.168 -0.039 + [14C]O2 1.544e-016 1.547e-016 -15.811 -15.811 0.001 + CaH[14C]O3+ 1.567e-017 1.438e-017 -16.805 -16.842 -0.037 + H[14C][18O]O2- 1.480e-018 1.354e-018 -17.830 -17.868 -0.039 + H[14C]O[18O]O- 1.480e-018 1.354e-018 -17.830 -17.868 -0.039 + H[14C]O2[18O]- 1.480e-018 1.354e-018 -17.830 -17.868 -0.039 + Ca[14C]O3 8.589e-019 8.604e-019 -18.066 -18.065 0.001 + [14C]O[18O] 6.422e-019 6.433e-019 -18.192 -18.192 0.001 + [14C]O3-2 4.402e-019 3.086e-019 -18.356 -18.511 -0.154 + CaH[14C]O2[18O]+ 3.127e-020 2.869e-020 -19.505 -19.542 -0.037 + CaH[14C][18O]O2+ 3.127e-020 2.869e-020 -19.505 -19.542 -0.037 + CaH[14C]O[18O]O+ 3.127e-020 2.869e-020 -19.505 -19.542 -0.037 + Ca[14C]O2[18O] 5.141e-021 5.150e-021 -20.289 -20.288 0.001 + H[14C]O[18O]2- 2.953e-021 2.702e-021 -20.530 -20.568 -0.039 + H[14C][18O]2O- 2.953e-021 2.702e-021 -20.530 -20.568 -0.039 + H[14C][18O]O[18O]- 2.953e-021 2.702e-021 -20.530 -20.568 -0.039 + [14C]O2[18O]-2 2.635e-021 1.847e-021 -20.579 -20.734 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.721 -68.720 0.001 + [18O]2 0.000e+000 0.000e+000 -71.722 -71.721 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.23 -20.09 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 + [14C]H4(g) -28.08 -30.94 -2.86 [14C]H4 + [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 + [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] + [18O]2(g) -69.43 -71.72 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.87 -12.72 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.02 -7.32 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.81 -4.62 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.71 -10.02 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.27 -18.13 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.88 -13.03 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.43 -66.32 -2.89 O2 + O[18O](g) -66.13 -69.02 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 31. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 30. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 31. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.2000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 + Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 + Ca[14C]O3(s) 7.17e-017 7.17e-017 1.43e-013 + Ca[14C]O2[18O](s) 4.42e-019 4.42e-019 8.83e-016 + Ca[14C]O[18O]2(s) 9.06e-022 9.06e-022 1.81e-018 + Ca[14C][18O]3(s) 6.20e-025 6.19e-025 1.24e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9929 permil + R(13C) 1.11357e-002 -3.9809 permil + R(14C) 1.44894e-013 12.322 pmc + R(18O) H2O(l) 1.99519e-003 -4.9944 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(13C) CO2(aq) 1.10560e-002 -11.108 permil + R(14C) CO2(aq) 1.42826e-013 12.146 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99519e-003 -4.9944 permil + R(13C) HCO3- 1.11522e-002 -2.5052 permil + R(14C) HCO3- 1.45322e-013 12.359 pmc + R(18O) CO3-2 1.99519e-003 -4.9944 permil + R(13C) CO3-2 1.11362e-002 -3.9367 permil + R(14C) CO3-2 1.44905e-013 12.323 pmc + R(13C) CH4(aq) 1.10560e-002 -11.108 permil + R(14C) CH4(aq) 1.42826e-013 12.146 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11743e-002 -0.52948 permil + R(14C) Calcite 1.45899e-013 12.408 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6798e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.8858e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.503e-005 6.484e-005 + [14C] 8.461e-016 8.437e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.135 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.482e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 22 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 3.700e-018 + CH4 3.700e-018 3.706e-018 -17.432 -17.431 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.785e-013 + H2 1.392e-013 1.395e-013 -12.856 -12.856 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.671 -66.671 0.001 + O[18O] 0.000e+000 0.000e+000 -69.070 -69.070 0.001 +[13C](-4) 4.091e-020 + [13C]H4 4.091e-020 4.098e-020 -19.388 -19.387 0.001 +[13C](4) 6.503e-005 + H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 + H[13C]O[18O]O- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 + CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.884 -0.154 +[14C](-4) 5.285e-031 + [14C]H4 5.285e-031 5.294e-031 -30.277 -30.276 0.001 +[14C](4) 8.461e-016 + H[14C]O3- 6.834e-016 6.253e-016 -15.165 -15.204 -0.039 + [14C]O2 1.423e-016 1.425e-016 -15.847 -15.846 0.001 + CaH[14C]O3+ 1.444e-017 1.325e-017 -16.841 -16.878 -0.037 + H[14C][18O]O2- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 + H[14C]O[18O]O- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 + H[14C]O2[18O]- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 + Ca[14C]O3 7.913e-019 7.926e-019 -18.102 -18.101 0.001 + [14C]O[18O] 5.916e-019 5.926e-019 -18.228 -18.227 0.001 + [14C]O3-2 4.056e-019 2.843e-019 -18.392 -18.546 -0.154 + CaH[14C]O2[18O]+ 2.880e-020 2.643e-020 -19.541 -19.578 -0.037 + CaH[14C][18O]O2+ 2.880e-020 2.643e-020 -19.541 -19.578 -0.037 + CaH[14C]O[18O]O+ 2.880e-020 2.643e-020 -19.541 -19.578 -0.037 + Ca[14C]O2[18O] 4.736e-021 4.744e-021 -20.325 -20.324 0.001 + H[14C][18O]2O- 2.721e-021 2.489e-021 -20.565 -20.604 -0.039 + H[14C][18O]O[18O]- 2.721e-021 2.489e-021 -20.565 -20.604 -0.039 + H[14C]O[18O]2- 2.721e-021 2.489e-021 -20.565 -20.604 -0.039 + [14C]O2[18O]-2 2.427e-021 1.701e-021 -20.615 -20.769 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.070 -69.070 0.001 + [18O]2 0.000e+000 0.000e+000 -72.071 -72.071 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.53 -19.39 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.74 -21.25 -1.50 [14C][18O]2 + [14C]H4(g) -27.42 -30.28 -2.86 [14C]H4 + [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 + [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] + [18O]2(g) -69.78 -72.07 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.91 -12.75 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.05 -7.35 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.84 -4.65 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.74 -10.05 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.57 -17.43 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.71 -12.86 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.78 -66.67 -2.89 O2 + O[18O](g) -66.48 -69.37 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 32. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 31. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 32. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.2500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 + Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 + Ca[14C]O3(s) 6.61e-017 6.61e-017 1.32e-013 + Ca[14C]O2[18O](s) 4.07e-019 4.07e-019 8.13e-016 + Ca[14C]O[18O]2(s) 8.35e-022 8.35e-022 1.67e-018 + Ca[14C][18O]3(s) 5.71e-025 5.70e-025 1.14e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9927 permil + R(13C) 1.11380e-002 -3.7773 permil + R(14C) 1.33480e-013 11.351 pmc + R(18O) H2O(l) 1.99519e-003 -4.9943 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(13C) CO2(aq) 1.10583e-002 -10.906 permil + R(14C) CO2(aq) 1.31575e-013 11.189 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9943 permil + R(13C) HCO3- 1.11545e-002 -2.3013 permil + R(14C) HCO3- 1.33875e-013 11.385 pmc + R(18O) CO3-2 1.99519e-003 -4.9943 permil + R(13C) CO3-2 1.11385e-002 -3.7331 permil + R(14C) CO3-2 1.33491e-013 11.352 pmc + R(13C) CH4(aq) 1.10583e-002 -10.906 permil + R(14C) CH4(aq) 1.31575e-013 11.189 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11766e-002 -0.32522 permil + R(14C) Calcite 1.34405e-013 11.43 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5972e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0214e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2434e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.504e-005 6.485e-005 + [14C] 7.795e-016 7.772e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.173 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.482e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 19 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 7.430e-018 + CH4 7.430e-018 7.442e-018 -17.129 -17.128 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.315e-013 + H2 1.657e-013 1.660e-013 -12.781 -12.780 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.823 -66.822 0.001 + O[18O] 0.000e+000 0.000e+000 -69.222 -69.221 0.001 +[13C](-4) 8.216e-020 + [13C]H4 8.216e-020 8.230e-020 -19.085 -19.085 0.001 +[13C](4) 6.504e-005 + H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 9.776e-031 + [14C]H4 9.776e-031 9.792e-031 -30.010 -30.009 0.001 +[14C](4) 7.795e-016 + H[14C]O3- 6.296e-016 5.761e-016 -15.201 -15.240 -0.039 + [14C]O2 1.311e-016 1.313e-016 -15.883 -15.882 0.001 + CaH[14C]O3+ 1.330e-017 1.220e-017 -16.876 -16.914 -0.037 + H[14C][18O]O2- 1.256e-018 1.149e-018 -17.901 -17.940 -0.039 + H[14C]O[18O]O- 1.256e-018 1.149e-018 -17.901 -17.940 -0.039 + H[14C]O2[18O]- 1.256e-018 1.149e-018 -17.901 -17.940 -0.039 + Ca[14C]O3 7.289e-019 7.301e-019 -18.137 -18.137 0.001 + [14C]O[18O] 5.450e-019 5.459e-019 -18.264 -18.263 0.001 + [14C]O3-2 3.736e-019 2.619e-019 -18.428 -18.582 -0.154 + CaH[14C]O2[18O]+ 2.654e-020 2.434e-020 -19.576 -19.614 -0.037 + CaH[14C][18O]O2+ 2.654e-020 2.434e-020 -19.576 -19.614 -0.037 + CaH[14C]O[18O]O+ 2.654e-020 2.434e-020 -19.576 -19.614 -0.037 + Ca[14C]O2[18O] 4.363e-021 4.370e-021 -20.360 -20.359 0.001 + H[14C][18O]O[18O]- 2.506e-021 2.293e-021 -20.601 -20.640 -0.039 + H[14C]O[18O]2- 2.506e-021 2.293e-021 -20.601 -20.640 -0.039 + H[14C][18O]2O- 2.506e-021 2.293e-021 -20.601 -20.640 -0.039 + [14C]O2[18O]-2 2.236e-021 1.567e-021 -20.650 -20.805 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.222 -69.221 0.001 + [18O]2 0.000e+000 0.000e+000 -72.223 -72.222 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.22 -19.08 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 + [14C]H4(g) -27.15 -30.01 -2.86 [14C]H4 + [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 + [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] + [18O]2(g) -69.93 -72.22 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.09 -7.39 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.27 -17.13 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.63 -12.78 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.93 -66.82 -2.89 O2 + O[18O](g) -66.63 -69.52 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 33. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 32. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 33. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.3000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 + Ca[14C]O3(s) 6.08e-017 6.08e-017 1.22e-013 + Ca[14C]O2[18O](s) 3.75e-019 3.75e-019 7.49e-016 + Ca[14C]O[18O]2(s) 7.69e-022 7.69e-022 1.54e-018 + Ca[14C][18O]3(s) 5.26e-025 5.25e-025 1.05e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9926 permil + R(13C) 1.11401e-002 -3.5897 permil + R(14C) 1.22965e-013 10.457 pmc + R(18O) H2O(l) 1.99519e-003 -4.9941 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(13C) CO2(aq) 1.10603e-002 -10.72 permil + R(14C) CO2(aq) 1.21211e-013 10.308 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9941 permil + R(13C) HCO3- 1.11566e-002 -2.1135 permil + R(14C) HCO3- 1.23329e-013 10.488 pmc + R(18O) CO3-2 1.99519e-003 -4.9941 permil + R(13C) CO3-2 1.11406e-002 -3.5455 permil + R(14C) CO3-2 1.22975e-013 10.458 pmc + R(13C) CH4(aq) 1.10603e-002 -10.72 permil + R(14C) CH4(aq) 1.21211e-013 10.308 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11787e-002 -0.13699 permil + R(14C) Calcite 1.23818e-013 10.53 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7037e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.8874e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.505e-005 6.486e-005 + [14C] 7.181e-016 7.160e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.218 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.482e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.697e-017 + CH4 1.697e-017 1.700e-017 -16.770 -16.769 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.075e-013 + H2 2.038e-013 2.041e-013 -12.691 -12.690 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -67.002 -67.001 0.001 + O[18O] 0.000e+000 0.000e+000 -69.401 -69.400 0.001 +[13C](-4) 1.877e-019 + [13C]H4 1.877e-019 1.881e-019 -18.726 -18.726 0.001 +[13C](4) 6.505e-005 + H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 2.058e-030 + [14C]H4 2.058e-030 2.061e-030 -29.687 -29.686 0.001 +[14C](4) 7.181e-016 + H[14C]O3- 5.800e-016 5.307e-016 -15.237 -15.275 -0.039 + [14C]O2 1.207e-016 1.209e-016 -15.918 -15.917 0.001 + CaH[14C]O3+ 1.225e-017 1.124e-017 -16.912 -16.949 -0.037 + H[14C][18O]O2- 1.157e-018 1.059e-018 -17.937 -17.975 -0.039 + H[14C]O[18O]O- 1.157e-018 1.059e-018 -17.937 -17.975 -0.039 + H[14C]O2[18O]- 1.157e-018 1.059e-018 -17.937 -17.975 -0.039 + Ca[14C]O3 6.715e-019 6.726e-019 -18.173 -18.172 0.001 + [14C]O[18O] 5.021e-019 5.029e-019 -18.299 -18.299 0.001 + [14C]O3-2 3.442e-019 2.412e-019 -18.463 -18.618 -0.154 + CaH[14C]O2[18O]+ 2.444e-020 2.243e-020 -19.612 -19.649 -0.037 + CaH[14C][18O]O2+ 2.444e-020 2.243e-020 -19.612 -19.649 -0.037 + CaH[14C]O[18O]O+ 2.444e-020 2.243e-020 -19.612 -19.649 -0.037 + Ca[14C]O2[18O] 4.019e-021 4.026e-021 -20.396 -20.395 0.001 + H[14C]O[18O]2- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 + H[14C][18O]2O- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 + H[14C][18O]O[18O]- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 + [14C]O2[18O]-2 2.060e-021 1.444e-021 -20.686 -20.840 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.401 -69.400 0.001 + [18O]2 0.000e+000 0.000e+000 -72.402 -72.402 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.87 -18.73 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 + [14C]H4(g) -26.83 -29.69 -2.86 [14C]H4 + [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 + [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] + [18O]2(g) -70.11 -72.40 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.13 -7.42 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.91 -16.77 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.54 -12.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.11 -67.00 -2.89 O2 + O[18O](g) -66.81 -69.70 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 34. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 33. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 34. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.3500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 + Ca[14C]O3(s) 5.61e-017 5.61e-017 1.12e-013 + Ca[14C]O2[18O](s) 3.45e-019 3.45e-019 6.90e-016 + Ca[14C]O[18O]2(s) 7.09e-022 7.09e-022 1.42e-018 + Ca[14C][18O]3(s) 4.85e-025 4.84e-025 9.70e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9925 permil + R(13C) 1.11420e-002 -3.4169 permil + R(14C) 1.13279e-013 9.6335 pmc + R(18O) H2O(l) 1.99519e-003 -4.994 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(13C) CO2(aq) 1.10623e-002 -10.548 permil + R(14C) CO2(aq) 1.11662e-013 9.496 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.994 permil + R(13C) HCO3- 1.11585e-002 -1.9404 permil + R(14C) HCO3- 1.13614e-013 9.6619 pmc + R(18O) CO3-2 1.99519e-003 -4.994 permil + R(13C) CO3-2 1.11425e-002 -3.3727 permil + R(14C) CO3-2 1.13288e-013 9.6342 pmc + R(13C) CH4(aq) 1.10623e-002 -10.548 permil + R(14C) CH4(aq) 1.11662e-013 9.496 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11806e-002 0.036456 permil + R(14C) Calcite 1.14064e-013 9.7002 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.537e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.506e-005 6.487e-005 + [14C] 6.615e-016 6.596e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.207 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.482e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 19 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.389e-017 + CH4 1.389e-017 1.392e-017 -16.857 -16.856 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.876e-013 + H2 1.938e-013 1.941e-013 -12.713 -12.712 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.959 -66.958 0.001 + O[18O] 0.000e+000 0.000e+000 -69.358 -69.357 0.001 +[13C](-4) 1.537e-019 + [13C]H4 1.537e-019 1.539e-019 -18.813 -18.813 0.001 +[13C](4) 6.506e-005 + H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 1.551e-030 + [14C]H4 1.551e-030 1.554e-030 -29.809 -29.809 0.001 +[14C](4) 6.615e-016 + H[14C]O3- 5.343e-016 4.889e-016 -15.272 -15.311 -0.039 + [14C]O2 1.112e-016 1.114e-016 -15.954 -15.953 0.001 + CaH[14C]O3+ 1.129e-017 1.036e-017 -16.947 -16.985 -0.037 + H[14C][18O]O2- 1.066e-018 9.754e-019 -17.972 -18.011 -0.039 + H[14C]O[18O]O- 1.066e-018 9.754e-019 -17.972 -18.011 -0.039 + H[14C]O2[18O]- 1.066e-018 9.754e-019 -17.972 -18.011 -0.039 + Ca[14C]O3 6.186e-019 6.196e-019 -18.209 -18.208 0.001 + [14C]O[18O] 4.625e-019 4.633e-019 -18.335 -18.334 0.001 + [14C]O3-2 3.171e-019 2.222e-019 -18.499 -18.653 -0.154 + CaH[14C]O2[18O]+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 + CaH[14C][18O]O2+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 + CaH[14C]O[18O]O+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 + Ca[14C]O2[18O] 3.703e-021 3.709e-021 -20.431 -20.431 0.001 + H[14C][18O]2O- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 + H[14C][18O]O[18O]- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 + H[14C]O[18O]2- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 + [14C]O2[18O]-2 1.898e-021 1.330e-021 -20.722 -20.876 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.358 -69.357 0.001 + [18O]2 0.000e+000 0.000e+000 -72.359 -72.358 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.95 -18.81 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 + [14C]H4(g) -26.95 -29.81 -2.86 [14C]H4 + [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 + [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] + [18O]2(g) -70.07 -72.36 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.00 -16.86 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.56 -12.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.07 -66.96 -2.89 O2 + O[18O](g) -66.77 -69.66 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 35. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 34. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 35. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.4000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 + Ca[14C]O3(s) 5.16e-017 5.16e-017 1.03e-013 + Ca[14C]O2[18O](s) 3.18e-019 3.18e-019 6.36e-016 + Ca[14C]O[18O]2(s) 6.53e-022 6.53e-022 1.31e-018 + Ca[14C][18O]3(s) 4.47e-025 4.46e-025 8.93e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9923 permil + R(13C) 1.11438e-002 -3.2576 permil + R(14C) 1.04355e-013 8.8746 pmc + R(18O) H2O(l) 1.99519e-003 -4.9939 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(13C) CO2(aq) 1.10640e-002 -10.39 permil + R(14C) CO2(aq) 1.02866e-013 8.7479 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9939 permil + R(13C) HCO3- 1.11603e-002 -1.7808 permil + R(14C) HCO3- 1.04664e-013 8.9008 pmc + R(18O) CO3-2 1.99519e-003 -4.9939 permil + R(13C) CO3-2 1.11443e-002 -3.2134 permil + R(14C) CO3-2 1.04363e-013 8.8753 pmc + R(13C) CH4(aq) 1.10640e-002 -10.39 permil + R(14C) CH4(aq) 1.02866e-013 8.7479 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11824e-002 0.19628 permil + R(14C) Calcite 1.05079e-013 8.9361 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7337e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.3291e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.5479e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.507e-005 6.488e-005 + [14C] 6.094e-016 6.076e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.214 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.482e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 34 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.605e-017 + CH4 1.605e-017 1.607e-017 -16.795 -16.794 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.019e-013 + H2 2.009e-013 2.013e-013 -12.697 -12.696 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.990 -66.989 0.001 + O[18O] 0.000e+000 0.000e+000 -69.389 -69.388 0.001 +[13C](-4) 1.775e-019 + [13C]H4 1.775e-019 1.778e-019 -18.751 -18.750 0.001 +[13C](4) 6.507e-005 + H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 1.651e-030 + [14C]H4 1.651e-030 1.653e-030 -29.782 -29.782 0.001 +[14C](4) 6.094e-016 + H[14C]O3- 4.922e-016 4.504e-016 -15.308 -15.346 -0.039 + [14C]O2 1.025e-016 1.026e-016 -15.989 -15.989 0.001 + CaH[14C]O3+ 1.040e-017 9.539e-018 -16.983 -17.020 -0.037 + H[14C][18O]O2- 9.821e-019 8.986e-019 -18.008 -18.046 -0.039 + H[14C]O[18O]O- 9.821e-019 8.986e-019 -18.008 -18.046 -0.039 + H[14C]O2[18O]- 9.821e-019 8.986e-019 -18.008 -18.046 -0.039 + Ca[14C]O3 5.699e-019 5.708e-019 -18.244 -18.243 0.001 + [14C]O[18O] 4.261e-019 4.268e-019 -18.370 -18.370 0.001 + [14C]O3-2 2.921e-019 2.047e-019 -18.534 -18.689 -0.154 + CaH[14C]O2[18O]+ 2.075e-020 1.903e-020 -19.683 -19.721 -0.037 + CaH[14C][18O]O2+ 2.075e-020 1.903e-020 -19.683 -19.721 -0.037 + CaH[14C]O[18O]O+ 2.075e-020 1.903e-020 -19.683 -19.721 -0.037 + Ca[14C]O2[18O] 3.411e-021 3.417e-021 -20.467 -20.466 0.001 + H[14C][18O]O[18O]- 1.959e-021 1.793e-021 -20.708 -20.746 -0.039 + H[14C]O[18O]2- 1.959e-021 1.793e-021 -20.708 -20.746 -0.039 + H[14C][18O]2O- 1.959e-021 1.793e-021 -20.708 -20.746 -0.039 + [14C]O2[18O]-2 1.748e-021 1.225e-021 -20.757 -20.912 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.389 -69.388 0.001 + [18O]2 0.000e+000 0.000e+000 -72.390 -72.389 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.89 -18.75 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 + [14C]H4(g) -26.92 -29.78 -2.86 [14C]H4 + [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 + [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] + [18O]2(g) -70.10 -72.39 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.20 -7.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.93 -16.79 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.55 -12.70 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.10 -66.99 -2.89 O2 + O[18O](g) -66.80 -69.69 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 36. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 35. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 36. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.4500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 + Ca[14C]O3(s) 4.76e-017 4.76e-017 9.51e-014 + Ca[14C]O2[18O](s) 2.93e-019 2.93e-019 5.86e-016 + Ca[14C]O[18O]2(s) 6.01e-022 6.01e-022 1.20e-018 + Ca[14C][18O]3(s) 4.11e-025 4.10e-025 8.23e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9922 permil + R(13C) 1.11454e-002 -3.1108 permil + R(14C) 9.61347e-014 8.1755 pmc + R(18O) H2O(l) 1.99519e-003 -4.9937 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(13C) CO2(aq) 1.10657e-002 -10.245 permil + R(14C) CO2(aq) 9.47628e-014 8.0588 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9937 permil + R(13C) HCO3- 1.11619e-002 -1.6339 permil + R(14C) HCO3- 9.64188e-014 8.1997 pmc + R(18O) CO3-2 1.99519e-003 -4.9937 permil + R(13C) CO3-2 1.11459e-002 -3.0666 permil + R(14C) CO3-2 9.61422e-014 8.1761 pmc + R(13C) CH4(aq) 1.10657e-002 -10.245 permil + R(14C) CH4(aq) 9.47628e-014 8.0588 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11840e-002 0.34356 permil + R(14C) Calcite 9.68011e-014 8.2322 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.512e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.3291e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.508e-005 6.489e-005 + [14C] 5.614e-016 5.597e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.191 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 40 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.045e-017 + CH4 1.045e-017 1.046e-017 -16.981 -16.980 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.610e-013 + H2 1.805e-013 1.808e-013 -12.744 -12.743 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.897 -66.896 0.001 + O[18O] 0.000e+000 0.000e+000 -69.296 -69.295 0.001 +[13C](-4) 1.156e-019 + [13C]H4 1.156e-019 1.158e-019 -18.937 -18.936 0.001 +[13C](4) 6.508e-005 + H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 9.901e-031 + [14C]H4 9.901e-031 9.917e-031 -30.004 -30.004 0.001 +[14C](4) 5.614e-016 + H[14C]O3- 4.534e-016 4.149e-016 -15.343 -15.382 -0.039 + [14C]O2 9.440e-017 9.455e-017 -16.025 -16.024 0.001 + CaH[14C]O3+ 9.579e-018 8.788e-018 -17.019 -17.056 -0.037 + H[14C][18O]O2- 9.047e-019 8.278e-019 -18.043 -18.082 -0.039 + H[14C]O[18O]O- 9.047e-019 8.278e-019 -18.043 -18.082 -0.039 + H[14C]O2[18O]- 9.047e-019 8.278e-019 -18.043 -18.082 -0.039 + Ca[14C]O3 5.250e-019 5.259e-019 -18.280 -18.279 0.001 + [14C]O[18O] 3.925e-019 3.932e-019 -18.406 -18.405 0.001 + [14C]O3-2 2.691e-019 1.886e-019 -18.570 -18.724 -0.154 + CaH[14C]O2[18O]+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 + CaH[14C][18O]O2+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 + CaH[14C]O[18O]O+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 + Ca[14C]O2[18O] 3.142e-021 3.148e-021 -20.503 -20.502 0.001 + H[14C]O[18O]2- 1.805e-021 1.652e-021 -20.744 -20.782 -0.039 + H[14C][18O]2O- 1.805e-021 1.652e-021 -20.744 -20.782 -0.039 + H[14C][18O]O[18O]- 1.805e-021 1.652e-021 -20.744 -20.782 -0.039 + [14C]O2[18O]-2 1.611e-021 1.129e-021 -20.793 -20.947 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.296 -69.295 0.001 + [18O]2 0.000e+000 0.000e+000 -72.297 -72.296 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.08 -18.94 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 + [14C]H4(g) -27.14 -30.00 -2.86 [14C]H4 + [14C]O2(g) -14.56 -16.02 -1.47 [14C]O2 + [14C]O[18O](g) -16.94 -18.72 -1.79 [14C]O[18O] + [18O]2(g) -70.01 -72.30 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.08 -12.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.12 -16.98 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.59 -12.74 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.00 -66.90 -2.89 O2 + O[18O](g) -66.70 -69.60 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 37. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 36. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 37. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.5000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 + Ca[14C]O3(s) 4.38e-017 4.38e-017 8.76e-014 + Ca[14C]O2[18O](s) 2.70e-019 2.70e-019 5.40e-016 + Ca[14C]O[18O]2(s) 5.54e-022 5.54e-022 1.11e-018 + Ca[14C][18O]3(s) 3.79e-025 3.78e-025 7.58e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9921 permil + R(13C) 1.11469e-002 -2.9756 permil + R(14C) 8.85617e-014 7.5315 pmc + R(18O) H2O(l) 1.99519e-003 -4.9936 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(13C) CO2(aq) 1.10672e-002 -10.11 permil + R(14C) CO2(aq) 8.72978e-014 7.424 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9936 permil + R(13C) HCO3- 1.11634e-002 -1.4984 permil + R(14C) HCO3- 8.88234e-014 7.5537 pmc + R(18O) CO3-2 1.99519e-003 -4.9936 permil + R(13C) CO3-2 1.11474e-002 -2.9313 permil + R(14C) CO3-2 8.85686e-014 7.5321 pmc + R(13C) CH4(aq) 1.10672e-002 -10.11 permil + R(14C) CH4(aq) 8.72978e-014 7.424 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11856e-002 0.47928 permil + R(14C) Calcite 8.91756e-014 7.5837 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7335e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.509e-005 6.490e-005 + [14C] 5.172e-016 5.157e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.179 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 8.309e-018 + CH4 8.309e-018 8.323e-018 -17.080 -17.080 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.409e-013 + H2 1.704e-013 1.707e-013 -12.768 -12.768 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.847 -66.846 0.001 + O[18O] 0.000e+000 0.000e+000 -69.246 -69.245 0.001 +[13C](-4) 9.196e-020 + [13C]H4 9.196e-020 9.211e-020 -19.036 -19.036 0.001 +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 + H[13C]O[18O]O- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 7.254e-031 + [14C]H4 7.254e-031 7.266e-031 -30.139 -30.139 0.001 +[14C](4) 5.172e-016 + H[14C]O3- 4.177e-016 3.822e-016 -15.379 -15.418 -0.039 + [14C]O2 8.696e-017 8.710e-017 -16.061 -16.060 0.001 + CaH[14C]O3+ 8.824e-018 8.096e-018 -17.054 -17.092 -0.037 + H[14C][18O]O2- 8.334e-019 7.626e-019 -18.079 -18.118 -0.039 + H[14C]O[18O]O- 8.334e-019 7.626e-019 -18.079 -18.118 -0.039 + H[14C]O2[18O]- 8.334e-019 7.626e-019 -18.079 -18.118 -0.039 + Ca[14C]O3 4.836e-019 4.844e-019 -18.315 -18.315 0.001 + [14C]O[18O] 3.616e-019 3.622e-019 -18.442 -18.441 0.001 + [14C]O3-2 2.479e-019 1.737e-019 -18.606 -18.760 -0.154 + CaH[14C]O2[18O]+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 + CaH[14C][18O]O2+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 + CaH[14C]O[18O]O+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 + Ca[14C]O2[18O] 2.895e-021 2.900e-021 -20.538 -20.538 0.001 + H[14C][18O]2O- 1.663e-021 1.521e-021 -20.779 -20.818 -0.039 + H[14C][18O]O[18O]- 1.663e-021 1.521e-021 -20.779 -20.818 -0.039 + H[14C]O[18O]2- 1.663e-021 1.521e-021 -20.779 -20.818 -0.039 + [14C]O2[18O]-2 1.484e-021 1.040e-021 -20.829 -20.983 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.246 -69.245 0.001 + [18O]2 0.000e+000 0.000e+000 -72.247 -72.246 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.18 -19.04 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 + [14C]H4(g) -27.28 -30.14 -2.86 [14C]H4 + [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 + [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] + [18O]2(g) -69.96 -72.25 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.22 -17.08 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.62 -12.77 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.95 -66.85 -2.89 O2 + O[18O](g) -66.65 -69.55 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 38. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 37. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 38. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.5500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 + Ca[14C]O3(s) 4.04e-017 4.04e-017 8.07e-014 + Ca[14C]O2[18O](s) 2.49e-019 2.49e-019 4.97e-016 + Ca[14C]O[18O]2(s) 5.10e-022 5.10e-022 1.02e-018 + Ca[14C][18O]3(s) 3.49e-025 3.48e-025 6.98e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9919 permil + R(13C) 1.11483e-002 -2.851 permil + R(14C) 8.15852e-014 6.9382 pmc + R(18O) H2O(l) 1.99519e-003 -4.9934 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(13C) CO2(aq) 1.10685e-002 -9.9866 permil + R(14C) CO2(aq) 8.04209e-014 6.8392 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9934 permil + R(13C) HCO3- 1.11648e-002 -1.3736 permil + R(14C) HCO3- 8.18263e-014 6.9587 pmc + R(18O) CO3-2 1.99519e-003 -4.9934 permil + R(13C) CO3-2 1.11488e-002 -2.8067 permil + R(14C) CO3-2 8.15916e-014 6.9387 pmc + R(13C) CH4(aq) 1.10685e-002 -9.9866 permil + R(14C) CH4(aq) 8.04209e-014 6.8392 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11870e-002 0.60433 permil + R(14C) Calcite 8.21508e-014 6.9863 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8207e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.8541e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.510e-005 6.491e-005 + [14C] 4.764e-016 4.750e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.131 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 3.447e-018 + CH4 3.447e-018 3.452e-018 -17.463 -17.462 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.736e-013 + H2 1.368e-013 1.370e-013 -12.864 -12.863 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.656 -66.655 0.001 + O[18O] 0.000e+000 0.000e+000 -69.055 -69.054 0.001 +[13C](-4) 3.815e-020 + [13C]H4 3.815e-020 3.821e-020 -19.419 -19.418 0.001 +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 2.772e-031 + [14C]H4 2.772e-031 2.776e-031 -30.557 -30.557 0.001 +[14C](4) 4.764e-016 + H[14C]O3- 3.848e-016 3.521e-016 -15.415 -15.453 -0.039 + [14C]O2 8.011e-017 8.024e-017 -16.096 -16.096 0.001 + CaH[14C]O3+ 8.129e-018 7.458e-018 -17.090 -17.127 -0.037 + H[14C][18O]O2- 7.678e-019 7.025e-019 -18.115 -18.153 -0.039 + H[14C]O[18O]O- 7.678e-019 7.025e-019 -18.115 -18.153 -0.039 + H[14C]O2[18O]- 7.678e-019 7.025e-019 -18.115 -18.153 -0.039 + Ca[14C]O3 4.455e-019 4.463e-019 -18.351 -18.350 0.001 + [14C]O[18O] 3.331e-019 3.337e-019 -18.477 -18.477 0.001 + [14C]O3-2 2.284e-019 1.601e-019 -18.641 -18.796 -0.154 + CaH[14C]O2[18O]+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 + CaH[14C][18O]O2+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 + CaH[14C]O[18O]O+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 + Ca[14C]O2[18O] 2.667e-021 2.671e-021 -20.574 -20.573 0.001 + H[14C][18O]O[18O]- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 + H[14C]O[18O]2- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 + H[14C][18O]2O- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 + [14C]O2[18O]-2 1.367e-021 9.580e-022 -20.864 -21.019 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.055 -69.054 0.001 + [18O]2 0.000e+000 0.000e+000 -72.056 -72.055 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.56 -19.42 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 + [14C]H4(g) -27.70 -30.56 -2.86 [14C]H4 + [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 + [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] + [18O]2(g) -69.77 -72.06 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.60 -17.46 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.71 -12.86 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.76 -66.66 -2.89 O2 + O[18O](g) -66.46 -69.36 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 39. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 38. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 39. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.6000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.72e-017 3.72e-017 7.44e-014 + Ca[14C]O2[18O](s) 2.29e-019 2.29e-019 4.58e-016 + Ca[14C]O[18O]2(s) 4.70e-022 4.70e-022 9.40e-019 + Ca[14C][18O]3(s) 3.22e-025 3.21e-025 6.43e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9918 permil + R(13C) 1.11496e-002 -2.7361 permil + R(14C) 7.51583e-014 6.3916 pmc + R(18O) H2O(l) 1.99519e-003 -4.9933 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(13C) CO2(aq) 1.10698e-002 -9.8726 permil + R(14C) CO2(aq) 7.40857e-014 6.3004 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9933 permil + R(13C) HCO3- 1.11661e-002 -1.2586 permil + R(14C) HCO3- 7.53804e-014 6.4105 pmc + R(18O) CO3-2 1.99519e-003 -4.9933 permil + R(13C) CO3-2 1.11501e-002 -2.6919 permil + R(14C) CO3-2 7.51642e-014 6.3921 pmc + R(13C) CH4(aq) 1.10698e-002 -9.8726 permil + R(14C) CH4(aq) 7.40857e-014 6.3004 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11882e-002 0.71957 permil + R(14C) Calcite 7.56793e-014 6.4359 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6001e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.9984e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.6209e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.511e-005 6.492e-005 + [14C] 4.389e-016 4.376e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.173 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 52 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 7.409e-018 + CH4 7.409e-018 7.421e-018 -17.130 -17.130 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.313e-013 + H2 1.656e-013 1.659e-013 -12.781 -12.780 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.822 -66.821 0.001 + O[18O] 0.000e+000 0.000e+000 -69.221 -69.220 0.001 +[13C](-4) 8.202e-020 + [13C]H4 8.202e-020 8.215e-020 -19.086 -19.085 0.001 +[13C](4) 6.511e-005 + H[13C]O3- 5.251e-005 4.805e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.105e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C][18O]O2- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.213e-009 2.031e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.031e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.031e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 5.489e-031 + [14C]H4 5.489e-031 5.498e-031 -30.261 -30.260 0.001 +[14C](4) 4.389e-016 + H[14C]O3- 3.545e-016 3.244e-016 -15.450 -15.489 -0.039 + [14C]O2 7.380e-017 7.392e-017 -16.132 -16.131 0.001 + CaH[14C]O3+ 7.489e-018 6.870e-018 -17.126 -17.163 -0.037 + H[14C][18O]O2- 7.073e-019 6.472e-019 -18.150 -18.189 -0.039 + H[14C]O[18O]O- 7.073e-019 6.472e-019 -18.150 -18.189 -0.039 + H[14C]O2[18O]- 7.073e-019 6.472e-019 -18.150 -18.189 -0.039 + Ca[14C]O3 4.104e-019 4.111e-019 -18.387 -18.386 0.001 + [14C]O[18O] 3.069e-019 3.074e-019 -18.513 -18.512 0.001 + [14C]O3-2 2.104e-019 1.474e-019 -18.677 -18.831 -0.154 + CaH[14C]O2[18O]+ 1.494e-020 1.371e-020 -19.826 -19.863 -0.037 + CaH[14C][18O]O2+ 1.494e-020 1.371e-020 -19.826 -19.863 -0.037 + CaH[14C]O[18O]O+ 1.494e-020 1.371e-020 -19.826 -19.863 -0.037 + Ca[14C]O2[18O] 2.457e-021 2.461e-021 -20.610 -20.609 0.001 + H[14C]O[18O]2- 1.411e-021 1.291e-021 -20.850 -20.889 -0.039 + H[14C][18O]2O- 1.411e-021 1.291e-021 -20.850 -20.889 -0.039 + H[14C][18O]O[18O]- 1.411e-021 1.291e-021 -20.850 -20.889 -0.039 + [14C]O2[18O]-2 1.259e-021 8.826e-022 -20.900 -21.054 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.221 -69.220 0.001 + [18O]2 0.000e+000 0.000e+000 -72.222 -72.221 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.23 -19.09 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.03 -21.53 -1.50 [14C][18O]2 + [14C]H4(g) -27.40 -30.26 -2.86 [14C]H4 + [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 + [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] + [18O]2(g) -69.93 -72.22 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.19 -13.04 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.34 -7.64 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.13 -4.94 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.03 -10.34 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.27 -17.13 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.63 -12.78 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.93 -66.82 -2.89 O2 + O[18O](g) -66.63 -69.52 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 40. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 39. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 40. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.6500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.43e-017 3.43e-017 6.85e-014 + Ca[14C]O2[18O](s) 2.11e-019 2.11e-019 4.22e-016 + Ca[14C]O[18O]2(s) 4.33e-022 4.33e-022 8.66e-019 + Ca[14C][18O]3(s) 2.96e-025 2.95e-025 5.93e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9916 permil + R(13C) 1.11508e-002 -2.6303 permil + R(14C) 6.92377e-014 5.8881 pmc + R(18O) H2O(l) 1.99519e-003 -4.9932 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(13C) CO2(aq) 1.10710e-002 -9.7675 permil + R(14C) CO2(aq) 6.82496e-014 5.8041 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9932 permil + R(13C) HCO3- 1.11673e-002 -1.1526 permil + R(14C) HCO3- 6.94423e-014 5.9055 pmc + R(18O) CO3-2 1.99519e-003 -4.9932 permil + R(13C) CO3-2 1.11513e-002 -2.586 permil + R(14C) CO3-2 6.92431e-014 5.8886 pmc + R(13C) CH4(aq) 1.10710e-002 -9.7675 permil + R(14C) CH4(aq) 6.82496e-014 5.8041 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11894e-002 0.82576 permil + R(14C) Calcite 6.97177e-014 5.9289 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7072e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.0436e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.512e-005 6.493e-005 + [14C] 4.043e-016 4.031e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.197 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 29 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.172e-017 + CH4 1.172e-017 1.174e-017 -16.931 -16.930 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.715e-013 + H2 1.858e-013 1.861e-013 -12.731 -12.730 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.922 -66.921 0.001 + O[18O] 0.000e+000 0.000e+000 -69.321 -69.320 0.001 +[13C](-4) 1.298e-019 + [13C]H4 1.298e-019 1.300e-019 -18.887 -18.886 0.001 +[13C](4) 6.512e-005 + H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.105e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O[18O]O- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 + [13C]O[18O] 4.586e-008 4.593e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.121e-008 2.188e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.213e-009 2.031e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.031e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.031e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 8.002e-031 + [14C]H4 8.002e-031 8.015e-031 -30.097 -30.096 0.001 +[14C](4) 4.043e-016 + H[14C]O3- 3.266e-016 2.988e-016 -15.486 -15.525 -0.039 + [14C]O2 6.798e-017 6.810e-017 -16.168 -16.167 0.001 + CaH[14C]O3+ 6.899e-018 6.329e-018 -17.161 -17.199 -0.037 + H[14C][18O]O2- 6.516e-019 5.962e-019 -18.186 -18.225 -0.039 + H[14C]O[18O]O- 6.516e-019 5.962e-019 -18.186 -18.225 -0.039 + H[14C]O2[18O]- 6.516e-019 5.962e-019 -18.186 -18.225 -0.039 + Ca[14C]O3 3.781e-019 3.787e-019 -18.422 -18.422 0.001 + [14C]O[18O] 2.827e-019 2.832e-019 -18.549 -18.548 0.001 + [14C]O3-2 1.938e-019 1.358e-019 -18.713 -18.867 -0.154 + CaH[14C]O2[18O]+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 + CaH[14C][18O]O2+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 + CaH[14C]O[18O]O+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 + Ca[14C]O2[18O] 2.263e-021 2.267e-021 -20.645 -20.645 0.001 + H[14C][18O]2O- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 + H[14C][18O]O[18O]- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 + H[14C]O[18O]2- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 + [14C]O2[18O]-2 1.160e-021 8.130e-022 -20.936 -21.090 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.321 -69.320 0.001 + [18O]2 0.000e+000 0.000e+000 -72.322 -72.321 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.03 -18.89 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.06 -21.57 -1.50 [14C][18O]2 + [14C]H4(g) -27.24 -30.10 -2.86 [14C]H4 + [14C]O2(g) -14.70 -16.17 -1.47 [14C]O2 + [14C]O[18O](g) -17.08 -18.87 -1.79 [14C]O[18O] + [18O]2(g) -70.03 -72.32 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.23 -13.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.37 -7.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.16 -4.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.06 -10.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.07 -16.93 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.58 -12.73 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.03 -66.92 -2.89 O2 + O[18O](g) -66.73 -69.62 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 41. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 40. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 41. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.7000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.16e-017 3.16e-017 6.31e-014 + Ca[14C]O2[18O](s) 1.94e-019 1.94e-019 3.89e-016 + Ca[14C]O[18O]2(s) 3.99e-022 3.99e-022 7.98e-019 + Ca[14C][18O]3(s) 2.73e-025 2.72e-025 5.46e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9915 permil + R(13C) 1.11519e-002 -2.5328 permil + R(14C) 6.37835e-014 5.4243 pmc + R(18O) H2O(l) 1.99519e-003 -4.993 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(13C) CO2(aq) 1.10721e-002 -9.6707 permil + R(14C) CO2(aq) 6.28732e-014 5.3469 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.993 permil + R(13C) HCO3- 1.11684e-002 -1.055 permil + R(14C) HCO3- 6.39720e-014 5.4403 pmc + R(18O) CO3-2 1.99519e-003 -4.993 permil + R(13C) CO3-2 1.11524e-002 -2.4885 permil + R(14C) CO3-2 6.37885e-014 5.4247 pmc + R(13C) CH4(aq) 1.10721e-002 -9.6707 permil + R(14C) CH4(aq) 6.28732e-014 5.3469 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11905e-002 0.92361 permil + R(14C) Calcite 6.42256e-014 5.4619 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5967e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.512e-005 6.493e-005 + [14C] 3.725e-016 3.714e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.187 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 44 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 9.588e-018 + CH4 9.588e-018 9.604e-018 -17.018 -17.018 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.533e-013 + H2 1.767e-013 1.769e-013 -12.753 -12.752 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.878 -66.877 0.001 + O[18O] 0.000e+000 0.000e+000 -69.277 -69.276 0.001 +[13C](-4) 1.062e-019 + [13C]H4 1.062e-019 1.063e-019 -18.974 -18.973 0.001 +[13C](4) 6.512e-005 + H[13C]O3- 5.252e-005 4.806e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O2[18O]- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 + [13C]O[18O] 4.586e-008 4.594e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.121e-008 2.188e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 6.028e-031 + [14C]H4 6.028e-031 6.038e-031 -30.220 -30.219 0.001 +[14C](4) 3.725e-016 + H[14C]O3- 3.008e-016 2.753e-016 -15.522 -15.560 -0.039 + [14C]O2 6.263e-017 6.273e-017 -16.203 -16.203 0.001 + CaH[14C]O3+ 6.355e-018 5.831e-018 -17.197 -17.234 -0.037 + H[14C][18O]O2- 6.002e-019 5.492e-019 -18.222 -18.260 -0.039 + H[14C]O[18O]O- 6.002e-019 5.492e-019 -18.222 -18.260 -0.039 + H[14C]O2[18O]- 6.002e-019 5.492e-019 -18.222 -18.260 -0.039 + Ca[14C]O3 3.483e-019 3.489e-019 -18.458 -18.457 0.001 + [14C]O[18O] 2.604e-019 2.609e-019 -18.584 -18.584 0.001 + [14C]O3-2 1.785e-019 1.251e-019 -18.748 -18.903 -0.154 + CaH[14C]O2[18O]+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 + CaH[14C][18O]O2+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 + CaH[14C]O[18O]O+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 + Ca[14C]O2[18O] 2.085e-021 2.088e-021 -20.681 -20.680 0.001 + H[14C][18O]O[18O]- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 + H[14C]O[18O]2- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 + H[14C][18O]2O- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 + [14C]O2[18O]-2 1.069e-021 7.490e-022 -20.971 -21.126 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.277 -69.276 0.001 + [18O]2 0.000e+000 0.000e+000 -72.278 -72.277 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.11 -18.97 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.10 -21.60 -1.50 [14C][18O]2 + [14C]H4(g) -27.36 -30.22 -2.86 [14C]H4 + [14C]O2(g) -14.73 -16.20 -1.47 [14C]O2 + [14C]O[18O](g) -17.12 -18.90 -1.79 [14C]O[18O] + [18O]2(g) -69.99 -72.28 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.26 -13.11 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.41 -7.71 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.20 -5.01 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.10 -10.41 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.16 -17.02 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.60 -12.75 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.99 -66.88 -2.89 O2 + O[18O](g) -66.69 -69.58 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 42. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 41. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 42. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.7500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 + Ca[14C]O3(s) 2.91e-017 2.91e-017 5.82e-014 + Ca[14C]O2[18O](s) 1.79e-019 1.79e-019 3.58e-016 + Ca[14C]O[18O]2(s) 3.68e-022 3.68e-022 7.35e-019 + Ca[14C][18O]3(s) 2.51e-025 2.50e-025 5.03e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9914 permil + R(13C) 1.11529e-002 -2.4429 permil + R(14C) 5.87589e-014 4.997 pmc + R(18O) H2O(l) 1.99519e-003 -4.9929 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(13C) CO2(aq) 1.10731e-002 -9.5815 permil + R(14C) CO2(aq) 5.79203e-014 4.9257 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9929 permil + R(13C) HCO3- 1.11694e-002 -0.96497 permil + R(14C) HCO3- 5.89325e-014 5.0117 pmc + R(18O) CO3-2 1.99519e-003 -4.9929 permil + R(13C) CO3-2 1.11534e-002 -2.3987 permil + R(14C) CO3-2 5.87635e-014 4.9974 pmc + R(13C) CH4(aq) 1.10731e-002 -9.5815 permil + R(14C) CH4(aq) 5.79203e-014 4.9257 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11915e-002 1.0138 permil + R(14C) Calcite 5.91662e-014 5.0316 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.665e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.513e-005 6.494e-005 + [14C] 3.431e-016 3.421e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.157 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 32 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 5.553e-018 + CH4 5.553e-018 5.562e-018 -17.256 -17.255 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.082e-013 + H2 1.541e-013 1.544e-013 -12.812 -12.811 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.760 -66.759 0.001 + O[18O] 0.000e+000 0.000e+000 -69.159 -69.158 0.001 +[13C](-4) 6.148e-020 + [13C]H4 6.148e-020 6.159e-020 -19.211 -19.211 0.001 +[13C](4) 6.513e-005 + H[13C]O3- 5.253e-005 4.806e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C][18O]O2- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 + [13C]O[18O] 4.587e-008 4.594e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.122e-008 2.188e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.310e-010 -9.729 -9.883 -0.154 +[14C](-4) 3.216e-031 + [14C]H4 3.216e-031 3.221e-031 -30.493 -30.492 0.001 +[14C](4) 3.431e-016 + H[14C]O3- 2.771e-016 2.536e-016 -15.557 -15.596 -0.039 + [14C]O2 5.770e-017 5.779e-017 -16.239 -16.238 0.001 + CaH[14C]O3+ 5.855e-018 5.371e-018 -17.233 -17.270 -0.037 + H[14C][18O]O2- 5.530e-019 5.060e-019 -18.257 -18.296 -0.039 + H[14C]O[18O]O- 5.530e-019 5.060e-019 -18.257 -18.296 -0.039 + H[14C]O2[18O]- 5.530e-019 5.060e-019 -18.257 -18.296 -0.039 + Ca[14C]O3 3.209e-019 3.214e-019 -18.494 -18.493 0.001 + [14C]O[18O] 2.399e-019 2.403e-019 -18.620 -18.619 0.001 + [14C]O3-2 1.645e-019 1.153e-019 -18.784 -18.938 -0.154 + CaH[14C]O2[18O]+ 1.168e-020 1.072e-020 -19.933 -19.970 -0.037 + CaH[14C][18O]O2+ 1.168e-020 1.072e-020 -19.933 -19.970 -0.037 + CaH[14C]O[18O]O+ 1.168e-020 1.072e-020 -19.933 -19.970 -0.037 + Ca[14C]O2[18O] 1.921e-021 1.924e-021 -20.717 -20.716 0.001 + H[14C]O[18O]2- 1.103e-021 1.009e-021 -20.957 -20.996 -0.039 + H[14C][18O]2O- 1.103e-021 1.009e-021 -20.957 -20.996 -0.039 + H[14C][18O]O[18O]- 1.103e-021 1.009e-021 -20.957 -20.996 -0.039 + [14C]O2[18O]-2 9.844e-022 6.900e-022 -21.007 -21.161 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.159 -69.158 0.001 + [18O]2 0.000e+000 0.000e+000 -72.160 -72.159 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.35 -19.21 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.13 -21.64 -1.50 [14C][18O]2 + [14C]H4(g) -27.63 -30.49 -2.86 [14C]H4 + [14C]O2(g) -14.77 -16.24 -1.47 [14C]O2 + [14C]O[18O](g) -17.15 -18.94 -1.79 [14C]O[18O] + [18O]2(g) -69.87 -72.16 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.30 -13.14 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.45 -7.74 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.24 -5.04 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.13 -10.44 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.39 -17.25 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.66 -12.81 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.87 -66.76 -2.89 O2 + O[18O](g) -66.57 -69.46 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 43. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 42. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 43. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.8000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 + Ca[14C]O3(s) 2.68e-017 2.68e-017 5.36e-014 + Ca[14C]O2[18O](s) 1.65e-019 1.65e-019 3.30e-016 + Ca[14C]O[18O]2(s) 3.39e-022 3.39e-022 6.77e-019 + Ca[14C][18O]3(s) 2.32e-025 2.31e-025 4.63e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9912 permil + R(13C) 1.11538e-002 -2.3601 permil + R(14C) 5.41301e-014 4.6033 pmc + R(18O) H2O(l) 1.99519e-003 -4.9927 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(13C) CO2(aq) 1.10740e-002 -9.4993 permil + R(14C) CO2(aq) 5.33576e-014 4.5376 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9927 permil + R(13C) HCO3- 1.11703e-002 -0.88204 permil + R(14C) HCO3- 5.42901e-014 4.6169 pmc + R(18O) CO3-2 1.99519e-003 -4.9927 permil + R(13C) CO3-2 1.11543e-002 -2.3159 permil + R(14C) CO3-2 5.41344e-014 4.6037 pmc + R(13C) CH4(aq) 1.10740e-002 -9.4993 permil + R(14C) CH4(aq) 5.33576e-014 4.5376 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11925e-002 1.0969 permil + R(14C) Calcite 5.45054e-014 4.6353 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6618e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.5495e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.513e-005 6.494e-005 + [14C] 3.161e-016 3.152e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.161 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 5.963e-018 + CH4 5.963e-018 5.973e-018 -17.225 -17.224 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.138e-013 + H2 1.569e-013 1.571e-013 -12.804 -12.804 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.775 -66.774 0.001 + O[18O] 0.000e+000 0.000e+000 -69.174 -69.173 0.001 +[13C](-4) 6.603e-020 + [13C]H4 6.603e-020 6.614e-020 -19.180 -19.180 0.001 +[13C](4) 6.513e-005 + H[13C]O3- 5.253e-005 4.807e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O[18O]O- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 + [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 + [13C]O3-2 3.122e-008 2.188e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 +[14C](-4) 3.182e-031 + [14C]H4 3.182e-031 3.187e-031 -30.497 -30.497 0.001 +[14C](4) 3.161e-016 + H[14C]O3- 2.553e-016 2.336e-016 -15.593 -15.632 -0.039 + [14C]O2 5.315e-017 5.324e-017 -16.274 -16.274 0.001 + CaH[14C]O3+ 5.393e-018 4.948e-018 -17.268 -17.306 -0.037 + H[14C][18O]O2- 5.094e-019 4.661e-019 -18.293 -18.332 -0.039 + H[14C]O[18O]O- 5.094e-019 4.661e-019 -18.293 -18.332 -0.039 + H[14C]O2[18O]- 5.094e-019 4.661e-019 -18.293 -18.332 -0.039 + Ca[14C]O3 2.956e-019 2.961e-019 -18.529 -18.529 0.001 + [14C]O[18O] 2.210e-019 2.214e-019 -18.656 -18.655 0.001 + [14C]O3-2 1.515e-019 1.062e-019 -18.820 -18.974 -0.154 + CaH[14C]O2[18O]+ 1.076e-020 9.872e-021 -19.968 -20.006 -0.037 + CaH[14C][18O]O2+ 1.076e-020 9.872e-021 -19.968 -20.006 -0.037 + CaH[14C]O[18O]O+ 1.076e-020 9.872e-021 -19.968 -20.006 -0.037 + Ca[14C]O2[18O] 1.769e-021 1.772e-021 -20.752 -20.751 0.001 + H[14C][18O]2O- 1.016e-021 9.300e-022 -20.993 -21.032 -0.039 + H[14C][18O]O[18O]- 1.016e-021 9.300e-022 -20.993 -21.032 -0.039 + H[14C]O[18O]2- 1.016e-021 9.300e-022 -20.993 -21.032 -0.039 + [14C]O2[18O]-2 9.069e-022 6.356e-022 -21.042 -21.197 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.174 -69.173 0.001 + [18O]2 0.000e+000 0.000e+000 -72.175 -72.174 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.32 -19.18 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.17 -21.67 -1.50 [14C][18O]2 + [14C]H4(g) -27.64 -30.50 -2.86 [14C]H4 + [14C]O2(g) -14.81 -16.27 -1.47 [14C]O2 + [14C]O[18O](g) -17.19 -18.97 -1.79 [14C]O[18O] + [18O]2(g) -69.88 -72.17 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.33 -13.18 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.48 -7.78 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.27 -5.08 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.17 -10.48 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.36 -17.22 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.65 -12.80 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.88 -66.77 -2.89 O2 + O[18O](g) -66.58 -69.47 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 44. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 43. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 44. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.8500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 + Ca[14C]O3(s) 2.47e-017 2.47e-017 4.94e-014 + Ca[14C]O2[18O](s) 1.52e-019 1.52e-019 3.04e-016 + Ca[14C]O[18O]2(s) 3.12e-022 3.12e-022 6.24e-019 + Ca[14C][18O]3(s) 2.13e-025 2.12e-025 4.27e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9911 permil + R(13C) 1.11547e-002 -2.2838 permil + R(14C) 4.98660e-014 4.2407 pmc + R(18O) H2O(l) 1.99519e-003 -4.9926 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(13C) CO2(aq) 1.10748e-002 -9.4235 permil + R(14C) CO2(aq) 4.91544e-014 4.1802 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9926 permil + R(13C) HCO3- 1.11712e-002 -0.80563 permil + R(14C) HCO3- 5.00134e-014 4.2532 pmc + R(18O) CO3-2 1.99519e-003 -4.9926 permil + R(13C) CO3-2 1.11552e-002 -2.2396 permil + R(14C) CO3-2 4.98699e-014 4.241 pmc + R(13C) CH4(aq) 1.10748e-002 -9.4235 permil + R(14C) CH4(aq) 4.91544e-014 4.1802 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11933e-002 1.1734 permil + R(14C) Calcite 5.02117e-014 4.2701 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5901e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.3275e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.514e-005 6.495e-005 + [14C] 2.912e-016 2.903e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.167 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 53 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 6.655e-018 + CH4 6.655e-018 6.666e-018 -17.177 -17.176 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.225e-013 + H2 1.612e-013 1.615e-013 -12.793 -12.792 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.799 -66.798 0.001 + O[18O] 0.000e+000 0.000e+000 -69.198 -69.197 0.001 +[13C](-4) 7.370e-020 + [13C]H4 7.370e-020 7.382e-020 -19.133 -19.132 0.001 +[13C](4) 6.514e-005 + H[13C]O3- 5.254e-005 4.807e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O2[18O]- 1.048e-007 9.591e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.591e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.591e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 + [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 + [13C]O3-2 3.122e-008 2.188e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.091e-010 1.914e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.091e-010 1.914e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.091e-010 1.914e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 +[14C](-4) 3.271e-031 + [14C]H4 3.271e-031 3.276e-031 -30.485 -30.485 0.001 +[14C](4) 2.912e-016 + H[14C]O3- 2.352e-016 2.152e-016 -15.629 -15.667 -0.039 + [14C]O2 4.896e-017 4.904e-017 -16.310 -16.309 0.001 + CaH[14C]O3+ 4.968e-018 4.558e-018 -17.304 -17.341 -0.037 + H[14C][18O]O2- 4.693e-019 4.294e-019 -18.329 -18.367 -0.039 + H[14C]O[18O]O- 4.693e-019 4.294e-019 -18.329 -18.367 -0.039 + H[14C]O2[18O]- 4.693e-019 4.294e-019 -18.329 -18.367 -0.039 + Ca[14C]O3 2.723e-019 2.728e-019 -18.565 -18.564 0.001 + [14C]O[18O] 2.036e-019 2.039e-019 -18.691 -18.690 0.001 + [14C]O3-2 1.396e-019 9.783e-020 -18.855 -19.010 -0.154 + CaH[14C]O2[18O]+ 9.913e-021 9.095e-021 -20.004 -20.041 -0.037 + CaH[14C][18O]O2+ 9.913e-021 9.095e-021 -20.004 -20.041 -0.037 + CaH[14C]O[18O]O+ 9.913e-021 9.095e-021 -20.004 -20.041 -0.037 + Ca[14C]O2[18O] 1.630e-021 1.633e-021 -20.788 -20.787 0.001 + H[14C][18O]O[18O]- 9.363e-022 8.567e-022 -21.029 -21.067 -0.039 + H[14C]O[18O]2- 9.363e-022 8.567e-022 -21.029 -21.067 -0.039 + H[14C][18O]2O- 9.363e-022 8.567e-022 -21.029 -21.067 -0.039 + [14C]O2[18O]-2 8.354e-022 5.856e-022 -21.078 -21.232 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.198 -69.197 0.001 + [18O]2 0.000e+000 0.000e+000 -72.199 -72.198 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.27 -19.13 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.21 -21.71 -1.50 [14C][18O]2 + [14C]H4(g) -27.62 -30.48 -2.86 [14C]H4 + [14C]O2(g) -14.84 -16.31 -1.47 [14C]O2 + [14C]O[18O](g) -17.22 -19.01 -1.79 [14C]O[18O] + [18O]2(g) -69.91 -72.20 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.37 -13.22 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.52 -7.82 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.31 -5.12 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.20 -10.52 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.32 -17.18 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.64 -12.79 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.91 -66.80 -2.89 O2 + O[18O](g) -66.61 -69.50 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 45. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 44. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 45. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.9000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.27e-017 2.27e-017 4.55e-014 + Ca[14C]O2[18O](s) 1.40e-019 1.40e-019 2.80e-016 + Ca[14C]O[18O]2(s) 2.87e-022 2.87e-022 5.75e-019 + Ca[14C][18O]3(s) 1.97e-025 1.96e-025 3.93e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9909 permil + R(13C) 1.11555e-002 -2.2135 permil + R(14C) 4.59378e-014 3.9066 pmc + R(18O) H2O(l) 1.99519e-003 -4.9925 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(13C) CO2(aq) 1.10756e-002 -9.3537 permil + R(14C) CO2(aq) 4.52822e-014 3.8509 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9925 permil + R(13C) HCO3- 1.11720e-002 -0.73522 permil + R(14C) HCO3- 4.60735e-014 3.9182 pmc + R(18O) CO3-2 1.99519e-003 -4.9925 permil + R(13C) CO3-2 1.11559e-002 -2.1693 permil + R(14C) CO3-2 4.59414e-014 3.907 pmc + R(13C) CH4(aq) 1.10756e-002 -9.3537 permil + R(14C) CH4(aq) 4.52822e-014 3.8509 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11941e-002 1.244 permil + R(14C) Calcite 4.62562e-014 3.9337 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6248e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.3307e-013 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.514e-005 6.495e-005 + [14C] 2.683e-016 2.675e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.183 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 30 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 9.065e-018 + CH4 9.065e-018 9.080e-018 -17.043 -17.042 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.484e-013 + H2 1.742e-013 1.745e-013 -12.759 -12.758 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.866 -66.865 0.001 + O[18O] 0.000e+000 0.000e+000 -69.265 -69.264 0.001 +[13C](-4) 1.004e-019 + [13C]H4 1.004e-019 1.006e-019 -18.998 -18.998 0.001 +[13C](4) 6.514e-005 + H[13C]O3- 5.254e-005 4.807e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C][18O]O2- 1.048e-007 9.592e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.592e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.592e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 + [13C]O[18O] 4.588e-008 4.595e-008 -7.338 -7.338 0.001 + [13C]O3-2 3.122e-008 2.188e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.214e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.214e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.214e-009 2.032e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.091e-010 1.914e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.091e-010 1.914e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.091e-010 1.914e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 +[14C](-4) 4.105e-031 + [14C]H4 4.105e-031 4.111e-031 -30.387 -30.386 0.001 +[14C](4) 2.683e-016 + H[14C]O3- 2.167e-016 1.983e-016 -15.664 -15.703 -0.039 + [14C]O2 4.511e-017 4.518e-017 -16.346 -16.345 0.001 + CaH[14C]O3+ 4.577e-018 4.199e-018 -17.339 -17.377 -0.037 + H[14C][18O]O2- 4.323e-019 3.956e-019 -18.364 -18.403 -0.039 + H[14C]O[18O]O- 4.323e-019 3.956e-019 -18.364 -18.403 -0.039 + H[14C]O2[18O]- 4.323e-019 3.956e-019 -18.364 -18.403 -0.039 + Ca[14C]O3 2.509e-019 2.513e-019 -18.601 -18.600 0.001 + [14C]O[18O] 1.876e-019 1.879e-019 -18.727 -18.726 0.001 + [14C]O3-2 1.286e-019 9.012e-020 -18.891 -19.045 -0.154 + CaH[14C]O2[18O]+ 9.132e-021 8.378e-021 -20.039 -20.077 -0.037 + CaH[14C][18O]O2+ 9.132e-021 8.378e-021 -20.039 -20.077 -0.037 + CaH[14C]O[18O]O+ 9.132e-021 8.378e-021 -20.039 -20.077 -0.037 + Ca[14C]O2[18O] 1.502e-021 1.504e-021 -20.823 -20.823 0.001 + H[14C]O[18O]2- 8.625e-022 7.892e-022 -21.064 -21.103 -0.039 + H[14C][18O]2O- 8.625e-022 7.892e-022 -21.064 -21.103 -0.039 + H[14C][18O]O[18O]- 8.625e-022 7.892e-022 -21.064 -21.103 -0.039 + [14C]O2[18O]-2 7.696e-022 5.394e-022 -21.114 -21.268 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.265 -69.264 0.001 + [18O]2 0.000e+000 0.000e+000 -72.266 -72.265 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.14 -19.00 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.24 -21.75 -1.50 [14C][18O]2 + [14C]H4(g) -27.53 -30.39 -2.86 [14C]H4 + [14C]O2(g) -14.88 -16.35 -1.47 [14C]O2 + [14C]O[18O](g) -17.26 -19.05 -1.79 [14C]O[18O] + [18O]2(g) -69.97 -72.27 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.41 -13.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.55 -7.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.34 -5.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.24 -10.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.18 -17.04 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.61 -12.76 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.97 -66.87 -2.89 O2 + O[18O](g) -66.67 -69.57 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 46. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 45. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 46. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.9500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.09e-017 2.09e-017 4.19e-014 + Ca[14C]O2[18O](s) 1.29e-019 1.29e-019 2.58e-016 + Ca[14C]O[18O]2(s) 2.65e-022 2.65e-022 5.29e-019 + Ca[14C][18O]3(s) 1.81e-025 1.80e-025 3.62e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9908 permil + R(13C) 1.11562e-002 -2.1488 permil + R(14C) 4.23190e-014 3.5989 pmc + R(18O) H2O(l) 1.99519e-003 -4.9923 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.016 permil + R(13C) CO2(aq) 1.10763e-002 -9.2894 permil + R(14C) CO2(aq) 4.17150e-014 3.5475 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9923 permil + R(13C) HCO3- 1.11727e-002 -0.67034 permil + R(14C) HCO3- 4.24440e-014 3.6095 pmc + R(18O) CO3-2 1.99519e-003 -4.9923 permil + R(13C) CO3-2 1.11567e-002 -2.1045 permil + R(14C) CO3-2 4.23223e-014 3.5992 pmc + R(13C) CH4(aq) 1.10763e-002 -9.2894 permil + R(14C) CH4(aq) 4.17150e-014 3.5475 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11948e-002 1.309 permil + R(14C) Calcite 4.26123e-014 3.6238 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7009e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.885e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.515e-005 6.496e-005 + [14C] 2.471e-016 2.464e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.196 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 29 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.135e-017 + CH4 1.135e-017 1.137e-017 -16.945 -16.944 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.685e-013 + H2 1.843e-013 1.846e-013 -12.735 -12.734 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.915 -66.914 0.001 + O[18O] 0.000e+000 0.000e+000 -69.314 -69.313 0.001 +[13C](-4) 1.257e-019 + [13C]H4 1.257e-019 1.259e-019 -18.901 -18.900 0.001 +[13C](4) 6.515e-005 + H[13C]O3- 5.254e-005 4.808e-005 -4.279 -4.318 -0.039 + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O[18O]O- 1.048e-007 9.592e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.592e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.592e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 + [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 + [13C]O3-2 3.122e-008 2.189e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 +[14C](-4) 4.734e-031 + [14C]H4 4.734e-031 4.742e-031 -30.325 -30.324 0.001 +[14C](4) 2.471e-016 + H[14C]O3- 1.996e-016 1.826e-016 -15.700 -15.738 -0.039 + [14C]O2 4.155e-017 4.162e-017 -16.381 -16.381 0.001 + CaH[14C]O3+ 4.216e-018 3.868e-018 -17.375 -17.412 -0.037 + H[14C][18O]O2- 3.983e-019 3.644e-019 -18.400 -18.438 -0.039 + H[14C]O[18O]O- 3.983e-019 3.644e-019 -18.400 -18.438 -0.039 + H[14C]O2[18O]- 3.983e-019 3.644e-019 -18.400 -18.438 -0.039 + Ca[14C]O3 2.311e-019 2.315e-019 -18.636 -18.635 0.001 + [14C]O[18O] 1.728e-019 1.731e-019 -18.762 -18.762 0.001 + [14C]O3-2 1.184e-019 8.302e-020 -18.926 -19.081 -0.154 + CaH[14C]O2[18O]+ 8.413e-021 7.718e-021 -20.075 -20.112 -0.037 + CaH[14C][18O]O2+ 8.413e-021 7.718e-021 -20.075 -20.112 -0.037 + CaH[14C]O[18O]O+ 8.413e-021 7.718e-021 -20.075 -20.112 -0.037 + Ca[14C]O2[18O] 1.383e-021 1.386e-021 -20.859 -20.858 0.001 + H[14C][18O]2O- 7.946e-022 7.270e-022 -21.100 -21.138 -0.039 + H[14C][18O]O[18O]- 7.946e-022 7.270e-022 -21.100 -21.138 -0.039 + H[14C]O[18O]2- 7.946e-022 7.270e-022 -21.100 -21.138 -0.039 + [14C]O2[18O]-2 7.090e-022 4.969e-022 -21.149 -21.304 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.314 -69.313 0.001 + [18O]2 0.000e+000 0.000e+000 -72.315 -72.314 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.04 -18.90 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.28 -21.78 -1.50 [14C][18O]2 + [14C]H4(g) -27.46 -30.32 -2.86 [14C]H4 + [14C]O2(g) -14.91 -16.38 -1.47 [14C]O2 + [14C]O[18O](g) -17.29 -19.08 -1.79 [14C]O[18O] + [18O]2(g) -70.02 -72.31 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.44 -13.29 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.59 -7.89 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.38 -5.19 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.28 -10.59 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.08 -16.94 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.58 -12.73 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.02 -66.91 -2.89 O2 + O[18O](g) -66.72 -69.61 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 47. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 46. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 47. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.0000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.93e-017 1.93e-017 3.86e-014 + Ca[14C]O2[18O](s) 1.19e-019 1.19e-019 2.38e-016 + Ca[14C]O[18O]2(s) 2.44e-022 2.44e-022 4.88e-019 + Ca[14C][18O]3(s) 1.67e-025 1.66e-025 3.34e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9907 permil + R(13C) 1.11568e-002 -2.0891 permil + R(14C) 3.89853e-014 3.3154 pmc + R(18O) H2O(l) 1.99519e-003 -4.9922 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(13C) CO2(aq) 1.10770e-002 -9.2301 permil + R(14C) CO2(aq) 3.84289e-014 3.2681 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9922 permil + R(13C) HCO3- 1.11734e-002 -0.61055 permil + R(14C) HCO3- 3.91005e-014 3.3252 pmc + R(18O) CO3-2 1.99519e-003 -4.9922 permil + R(13C) CO3-2 1.11573e-002 -2.0448 permil + R(14C) CO3-2 3.89883e-014 3.3157 pmc + R(13C) CH4(aq) 1.10770e-002 -9.2301 permil + R(14C) CH4(aq) 3.84289e-014 3.2681 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11955e-002 1.3689 permil + R(14C) Calcite 3.92555e-014 3.3384 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6468e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1324e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.515e-005 6.496e-005 + [14C] 2.277e-016 2.270e-016 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.177 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 35 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 7.992e-018 + CH4 7.992e-018 8.006e-018 -17.097 -17.097 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.376e-013 + H2 1.688e-013 1.691e-013 -12.773 -12.772 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.839 -66.838 0.001 + O[18O] 0.000e+000 0.000e+000 -69.238 -69.237 0.001 +[13C](-4) 8.853e-020 + [13C]H4 8.853e-020 8.868e-020 -19.053 -19.052 0.001 +[13C](4) 6.515e-005 + H[13C]O3- 5.255e-005 4.808e-005 -4.279 -4.318 -0.039 + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O2[18O]- 1.048e-007 9.593e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.593e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.593e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 + [13C]O3-2 3.123e-008 2.189e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 +[14C](-4) 3.071e-031 + [14C]H4 3.071e-031 3.076e-031 -30.513 -30.512 0.001 +[14C](4) 2.277e-016 + H[14C]O3- 1.839e-016 1.682e-016 -15.735 -15.774 -0.039 + [14C]O2 3.828e-017 3.834e-017 -16.417 -16.416 0.001 + CaH[14C]O3+ 3.884e-018 3.564e-018 -17.411 -17.448 -0.037 + H[14C][18O]O2- 3.669e-019 3.357e-019 -18.435 -18.474 -0.039 + H[14C]O[18O]O- 3.669e-019 3.357e-019 -18.435 -18.474 -0.039 + H[14C]O2[18O]- 3.669e-019 3.357e-019 -18.435 -18.474 -0.039 + Ca[14C]O3 2.129e-019 2.132e-019 -18.672 -18.671 0.001 + [14C]O[18O] 1.592e-019 1.594e-019 -18.798 -18.797 0.001 + [14C]O3-2 1.091e-019 7.648e-020 -18.962 -19.116 -0.154 + CaH[14C]O2[18O]+ 7.750e-021 7.110e-021 -20.111 -20.148 -0.037 + CaH[14C][18O]O2+ 7.750e-021 7.110e-021 -20.111 -20.148 -0.037 + CaH[14C]O[18O]O+ 7.750e-021 7.110e-021 -20.111 -20.148 -0.037 + Ca[14C]O2[18O] 1.274e-021 1.276e-021 -20.895 -20.894 0.001 + H[14C][18O]O[18O]- 7.320e-022 6.698e-022 -21.135 -21.174 -0.039 + H[14C]O[18O]2- 7.320e-022 6.698e-022 -21.135 -21.174 -0.039 + H[14C][18O]2O- 7.320e-022 6.698e-022 -21.135 -21.174 -0.039 + [14C]O2[18O]-2 6.531e-022 4.578e-022 -21.185 -21.339 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.238 -69.237 0.001 + [18O]2 0.000e+000 0.000e+000 -72.239 -72.238 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.19 -19.05 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.31 -21.82 -1.50 [14C][18O]2 + [14C]H4(g) -27.65 -30.51 -2.86 [14C]H4 + [14C]O2(g) -14.95 -16.42 -1.47 [14C]O2 + [14C]O[18O](g) -17.33 -19.12 -1.79 [14C]O[18O] + [18O]2(g) -69.95 -72.24 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.48 -13.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.62 -7.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.41 -5.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.31 -10.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.24 -17.10 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.62 -12.77 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.95 -66.84 -2.89 O2 + O[18O](g) -66.65 -69.54 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 48. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 47. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 48. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.0500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.78e-017 1.78e-017 3.55e-014 + Ca[14C]O2[18O](s) 1.09e-019 1.09e-019 2.19e-016 + Ca[14C]O[18O]2(s) 2.25e-022 2.25e-022 4.49e-019 + Ca[14C][18O]3(s) 1.54e-025 1.53e-025 3.07e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9905 permil + R(13C) 1.11575e-002 -2.034 permil + R(14C) 3.59142e-014 3.0542 pmc + R(18O) H2O(l) 1.99519e-003 -4.9921 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(13C) CO2(aq) 1.10776e-002 -9.1755 permil + R(14C) CO2(aq) 3.54016e-014 3.0106 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9921 permil + R(13C) HCO3- 1.11740e-002 -0.55546 permil + R(14C) HCO3- 3.60203e-014 3.0632 pmc + R(18O) CO3-2 1.99519e-003 -4.9921 permil + R(13C) CO3-2 1.11580e-002 -1.9897 permil + R(14C) CO3-2 3.59170e-014 3.0545 pmc + R(13C) CH4(aq) 1.10776e-002 -9.1755 permil + R(14C) CH4(aq) 3.54016e-014 3.0106 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11961e-002 1.4241 permil + R(14C) Calcite 3.61631e-014 3.0754 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7347e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.515e-005 6.496e-005 + [14C] 2.097e-016 2.091e-016 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.152 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 5.073e-018 + CH4 5.073e-018 5.081e-018 -17.295 -17.294 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.013e-013 + H2 1.507e-013 1.509e-013 -12.822 -12.821 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.740 -66.739 0.001 + O[18O] 0.000e+000 0.000e+000 -69.139 -69.138 0.001 +[13C](-4) 5.619e-020 + [13C]H4 5.619e-020 5.629e-020 -19.250 -19.250 0.001 +[13C](4) 6.515e-005 + H[13C]O3- 5.255e-005 4.808e-005 -4.279 -4.318 -0.039 + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C][18O]O2- 1.048e-007 9.593e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.593e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.593e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 + [13C]O3-2 3.123e-008 2.189e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 +[14C](-4) 1.796e-031 + [14C]H4 1.796e-031 1.799e-031 -30.746 -30.745 0.001 +[14C](4) 2.097e-016 + H[14C]O3- 1.694e-016 1.550e-016 -15.771 -15.810 -0.039 + [14C]O2 3.526e-017 3.532e-017 -16.453 -16.452 0.001 + CaH[14C]O3+ 3.578e-018 3.283e-018 -17.446 -17.484 -0.037 + H[14C][18O]O2- 3.380e-019 3.092e-019 -18.471 -18.510 -0.039 + H[14C]O[18O]O- 3.380e-019 3.092e-019 -18.471 -18.510 -0.039 + H[14C]O2[18O]- 3.380e-019 3.092e-019 -18.471 -18.510 -0.039 + Ca[14C]O3 1.961e-019 1.964e-019 -18.707 -18.707 0.001 + [14C]O[18O] 1.466e-019 1.469e-019 -18.834 -18.833 0.001 + [14C]O3-2 1.005e-019 7.046e-020 -18.998 -19.152 -0.154 + CaH[14C]O2[18O]+ 7.139e-021 6.550e-021 -20.146 -20.184 -0.037 + CaH[14C][18O]O2+ 7.139e-021 6.550e-021 -20.146 -20.184 -0.037 + CaH[14C]O[18O]O+ 7.139e-021 6.550e-021 -20.146 -20.184 -0.037 + Ca[14C]O2[18O] 1.174e-021 1.176e-021 -20.930 -20.930 0.001 + H[14C]O[18O]2- 6.743e-022 6.170e-022 -21.171 -21.210 -0.039 + H[14C][18O]2O- 6.743e-022 6.170e-022 -21.171 -21.210 -0.039 + H[14C][18O]O[18O]- 6.743e-022 6.170e-022 -21.171 -21.210 -0.039 + [14C]O2[18O]-2 6.017e-022 4.217e-022 -21.221 -21.375 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.139 -69.138 0.001 + [18O]2 0.000e+000 0.000e+000 -72.140 -72.139 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.39 -19.25 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.35 -21.85 -1.50 [14C][18O]2 + [14C]H4(g) -27.89 -30.75 -2.86 [14C]H4 + [14C]O2(g) -14.98 -16.45 -1.47 [14C]O2 + [14C]O[18O](g) -17.36 -19.15 -1.79 [14C]O[18O] + [18O]2(g) -69.85 -72.14 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.51 -13.36 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.66 -7.96 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.45 -5.26 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.35 -10.66 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.43 -17.29 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.67 -12.82 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.85 -66.74 -2.89 O2 + O[18O](g) -66.55 -69.44 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 49. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 48. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 49. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.1000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.64e-017 1.64e-017 3.27e-014 + Ca[14C]O2[18O](s) 1.01e-019 1.01e-019 2.02e-016 + Ca[14C]O[18O]2(s) 2.07e-022 2.07e-022 4.14e-019 + Ca[14C][18O]3(s) 1.42e-025 1.41e-025 2.83e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9904 permil + R(13C) 1.11580e-002 -1.9834 permil + R(14C) 3.30850e-014 2.8136 pmc + R(18O) H2O(l) 1.99519e-003 -4.9919 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(13C) CO2(aq) 1.10782e-002 -9.1252 permil + R(14C) CO2(aq) 3.26128e-014 2.7735 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9919 permil + R(13C) HCO3- 1.11746e-002 -0.50469 permil + R(14C) HCO3- 3.31828e-014 2.8219 pmc + R(18O) CO3-2 1.99519e-003 -4.9919 permil + R(13C) CO3-2 1.11585e-002 -1.9391 permil + R(14C) CO3-2 3.30876e-014 2.8138 pmc + R(13C) CH4(aq) 1.10782e-002 -9.1252 permil + R(14C) CH4(aq) 3.26128e-014 2.7735 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11967e-002 1.475 permil + R(14C) Calcite 3.33143e-014 2.8331 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6478e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-013 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.516e-005 6.497e-005 + [14C] 1.932e-016 1.926e-016 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.129 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 50 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 3.317e-018 + CH4 3.317e-018 3.322e-018 -17.479 -17.479 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.710e-013 + H2 1.355e-013 1.357e-013 -12.868 -12.867 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.648 -66.647 0.001 + O[18O] 0.000e+000 0.000e+000 -69.047 -69.046 0.001 +[13C](-4) 3.675e-020 + [13C]H4 3.675e-020 3.681e-020 -19.435 -19.434 0.001 +[13C](4) 6.516e-005 + H[13C]O3- 5.255e-005 4.808e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.957 0.001 + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 + [13C]O3-2 3.123e-008 2.189e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 +[14C](-4) 1.082e-031 + [14C]H4 1.082e-031 1.084e-031 -30.966 -30.965 0.001 +[14C](4) 1.932e-016 + H[14C]O3- 1.561e-016 1.428e-016 -15.807 -15.845 -0.039 + [14C]O2 3.249e-017 3.254e-017 -16.488 -16.488 0.001 + CaH[14C]O3+ 3.296e-018 3.024e-018 -17.482 -17.519 -0.037 + H[14C][18O]O2- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 + H[14C]O[18O]O- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 + H[14C]O2[18O]- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 + Ca[14C]O3 1.807e-019 1.810e-019 -18.743 -18.742 0.001 + [14C]O[18O] 1.351e-019 1.353e-019 -18.869 -18.869 0.001 + [14C]O3-2 9.260e-020 6.491e-020 -19.033 -19.188 -0.154 + CaH[14C]O2[18O]+ 6.577e-021 6.034e-021 -20.182 -20.219 -0.037 + CaH[14C][18O]O2+ 6.577e-021 6.034e-021 -20.182 -20.219 -0.037 + CaH[14C]O[18O]O+ 6.577e-021 6.034e-021 -20.182 -20.219 -0.037 + Ca[14C]O2[18O] 1.081e-021 1.083e-021 -20.966 -20.965 0.001 + H[14C][18O]2O- 6.212e-022 5.684e-022 -21.207 -21.245 -0.039 + H[14C][18O]O[18O]- 6.212e-022 5.684e-022 -21.207 -21.245 -0.039 + H[14C]O[18O]2- 6.212e-022 5.684e-022 -21.207 -21.245 -0.039 + [14C]O2[18O]-2 5.543e-022 3.885e-022 -21.256 -21.411 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.047 -69.046 0.001 + [18O]2 0.000e+000 0.000e+000 -72.048 -72.047 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.57 -19.43 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.38 -21.89 -1.50 [14C][18O]2 + [14C]H4(g) -28.11 -30.97 -2.86 [14C]H4 + [14C]O2(g) -15.02 -16.49 -1.47 [14C]O2 + [14C]O[18O](g) -17.40 -19.19 -1.79 [14C]O[18O] + [18O]2(g) -69.76 -72.05 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.55 -13.39 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.70 -7.99 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.48 -5.29 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.38 -10.69 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.62 -17.48 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.72 -12.87 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.75 -66.65 -2.89 O2 + O[18O](g) -66.45 -69.35 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 50. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 49. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 50. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.1500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.51e-017 1.51e-017 3.02e-014 + Ca[14C]O2[18O](s) 9.29e-020 9.29e-020 1.86e-016 + Ca[14C]O[18O]2(s) 1.91e-022 1.91e-022 3.81e-019 + Ca[14C][18O]3(s) 1.30e-025 1.29e-025 2.61e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9903 permil + R(13C) 1.11585e-002 -1.9366 permil + R(14C) 3.04787e-014 2.592 pmc + R(18O) H2O(l) 1.99519e-003 -4.9918 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(13C) CO2(aq) 1.10787e-002 -9.0788 permil + R(14C) CO2(aq) 3.00437e-014 2.555 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9918 permil + R(13C) HCO3- 1.11751e-002 -0.45791 permil + R(14C) HCO3- 3.05688e-014 2.5996 pmc + R(18O) CO3-2 1.99519e-003 -4.9918 permil + R(13C) CO3-2 1.11590e-002 -1.8923 permil + R(14C) CO3-2 3.04811e-014 2.5922 pmc + R(13C) CH4(aq) 1.10787e-002 -9.0788 permil + R(14C) CH4(aq) 3.00437e-014 2.555 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11972e-002 1.5218 permil + R(14C) Calcite 3.06900e-014 2.6099 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7036e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.9984e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.516e-005 6.497e-005 + [14C] 1.780e-016 1.775e-016 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.113 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 32 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 2.456e-018 + CH4 2.456e-018 2.460e-018 -17.610 -17.609 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.514e-013 + H2 1.257e-013 1.259e-013 -12.901 -12.900 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.582 -66.582 0.001 + O[18O] 0.000e+000 0.000e+000 -68.981 -68.981 0.001 +[13C](-4) 2.721e-020 + [13C]H4 2.721e-020 2.725e-020 -19.565 -19.565 0.001 +[13C](4) 6.516e-005 + H[13C]O3- 5.255e-005 4.809e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 + [13C]O3-2 3.123e-008 2.189e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 +[14C](-4) 7.379e-032 + [14C]H4 7.379e-032 7.391e-032 -31.132 -31.131 0.001 +[14C](4) 1.780e-016 + H[14C]O3- 1.438e-016 1.315e-016 -15.842 -15.881 -0.039 + [14C]O2 2.993e-017 2.998e-017 -16.524 -16.523 0.001 + CaH[14C]O3+ 3.037e-018 2.786e-018 -17.518 -17.555 -0.037 + H[14C][18O]O2- 2.868e-019 2.624e-019 -18.542 -18.581 -0.039 + H[14C]O[18O]O- 2.868e-019 2.624e-019 -18.542 -18.581 -0.039 + H[14C]O2[18O]- 2.868e-019 2.624e-019 -18.542 -18.581 -0.039 + Ca[14C]O3 1.664e-019 1.667e-019 -18.779 -18.778 0.001 + [14C]O[18O] 1.244e-019 1.247e-019 -18.905 -18.904 0.001 + [14C]O3-2 8.531e-020 5.979e-020 -19.069 -19.223 -0.154 + CaH[14C]O2[18O]+ 6.059e-021 5.559e-021 -20.218 -20.255 -0.037 + CaH[14C][18O]O2+ 6.059e-021 5.559e-021 -20.218 -20.255 -0.037 + CaH[14C]O[18O]O+ 6.059e-021 5.559e-021 -20.218 -20.255 -0.037 + Ca[14C]O2[18O] 9.963e-022 9.979e-022 -21.002 -21.001 0.001 + H[14C][18O]O[18O]- 5.723e-022 5.236e-022 -21.242 -21.281 -0.039 + H[14C]O[18O]2- 5.723e-022 5.236e-022 -21.242 -21.281 -0.039 + H[14C][18O]2O- 5.723e-022 5.236e-022 -21.242 -21.281 -0.039 + [14C]O2[18O]-2 5.106e-022 3.579e-022 -21.292 -21.446 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.981 -68.981 0.001 + [18O]2 0.000e+000 0.000e+000 -71.982 -71.982 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.70 -19.56 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.42 -21.92 -1.50 [14C][18O]2 + [14C]H4(g) -28.27 -31.13 -2.86 [14C]H4 + [14C]O2(g) -15.05 -16.52 -1.47 [14C]O2 + [14C]O[18O](g) -17.44 -19.22 -1.79 [14C]O[18O] + [18O]2(g) -69.69 -71.98 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.58 -13.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.73 -8.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.52 -5.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.42 -10.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.75 -17.61 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.75 -12.90 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.69 -66.58 -2.89 O2 + O[18O](g) -66.39 -69.28 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 51. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 50. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 51. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.2000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.39e-017 1.39e-017 2.78e-014 + Ca[14C]O2[18O](s) 8.56e-020 8.56e-020 1.71e-016 + Ca[14C]O[18O]2(s) 1.76e-022 1.76e-022 3.51e-019 + Ca[14C][18O]3(s) 1.20e-025 1.19e-025 2.40e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9901 permil + R(13C) 1.11590e-002 -1.8936 permil + R(14C) 2.80777e-014 2.3878 pmc + R(18O) H2O(l) 1.99519e-003 -4.9916 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(13C) CO2(aq) 1.10792e-002 -9.0361 permil + R(14C) CO2(aq) 2.76770e-014 2.3537 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9916 permil + R(13C) HCO3- 1.11756e-002 -0.4148 permil + R(14C) HCO3- 2.81607e-014 2.3948 pmc + R(18O) CO3-2 1.99519e-003 -4.9916 permil + R(13C) CO3-2 1.11595e-002 -1.8493 permil + R(14C) CO3-2 2.80799e-014 2.388 pmc + R(13C) CH4(aq) 1.10792e-002 -9.0361 permil + R(14C) CH4(aq) 2.76770e-014 2.3537 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11977e-002 1.565 permil + R(14C) Calcite 2.82723e-014 2.4043 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7748e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.199e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.516e-005 6.497e-005 + [14C] 1.640e-016 1.635e-016 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.159 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 34 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 5.809e-018 + CH4 5.809e-018 5.818e-018 -17.236 -17.235 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.117e-013 + H2 1.559e-013 1.561e-013 -12.807 -12.807 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.769 -66.769 0.001 + O[18O] 0.000e+000 0.000e+000 -69.168 -69.168 0.001 +[13C](-4) 6.436e-020 + [13C]H4 6.436e-020 6.446e-020 -19.191 -19.191 0.001 +[13C](4) 6.516e-005 + H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 + [13C]O3-2 3.123e-008 2.189e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 +[14C](-4) 1.608e-031 + [14C]H4 1.608e-031 1.610e-031 -30.794 -30.793 0.001 +[14C](4) 1.640e-016 + H[14C]O3- 1.324e-016 1.212e-016 -15.878 -15.917 -0.039 + [14C]O2 2.757e-017 2.761e-017 -16.560 -16.559 0.001 + CaH[14C]O3+ 2.798e-018 2.567e-018 -17.553 -17.591 -0.037 + H[14C][18O]O2- 2.642e-019 2.418e-019 -18.578 -18.617 -0.039 + H[14C]O[18O]O- 2.642e-019 2.418e-019 -18.578 -18.617 -0.039 + H[14C]O2[18O]- 2.642e-019 2.418e-019 -18.578 -18.617 -0.039 + Ca[14C]O3 1.533e-019 1.536e-019 -18.814 -18.814 0.001 + [14C]O[18O] 1.146e-019 1.148e-019 -18.941 -18.940 0.001 + [14C]O3-2 7.859e-020 5.508e-020 -19.105 -19.259 -0.154 + CaH[14C]O2[18O]+ 5.582e-021 5.121e-021 -20.253 -20.291 -0.037 + CaH[14C][18O]O2+ 5.582e-021 5.121e-021 -20.253 -20.291 -0.037 + CaH[14C]O[18O]O+ 5.582e-021 5.121e-021 -20.253 -20.291 -0.037 + Ca[14C]O2[18O] 9.178e-022 9.193e-022 -21.037 -21.037 0.001 + H[14C]O[18O]2- 5.272e-022 4.824e-022 -21.278 -21.317 -0.039 + H[14C][18O]2O- 5.272e-022 4.824e-022 -21.278 -21.317 -0.039 + H[14C][18O]O[18O]- 5.272e-022 4.824e-022 -21.278 -21.317 -0.039 + [14C]O2[18O]-2 4.704e-022 3.297e-022 -21.328 -21.482 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.168 -69.168 0.001 + [18O]2 0.000e+000 0.000e+000 -72.169 -72.169 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.33 -19.19 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.46 -21.96 -1.50 [14C][18O]2 + [14C]H4(g) -27.93 -30.79 -2.86 [14C]H4 + [14C]O2(g) -15.09 -16.56 -1.47 [14C]O2 + [14C]O[18O](g) -17.47 -19.26 -1.79 [14C]O[18O] + [18O]2(g) -69.88 -72.17 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.62 -13.46 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.77 -8.06 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.56 -5.36 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.45 -10.76 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.38 -17.24 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.66 -12.81 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.88 -66.77 -2.89 O2 + O[18O](g) -66.58 -69.47 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 52. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 51. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 52. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.2500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.28e-017 1.28e-017 2.56e-014 + Ca[14C]O2[18O](s) 7.88e-020 7.88e-020 1.58e-016 + Ca[14C]O[18O]2(s) 1.62e-022 1.62e-022 3.24e-019 + Ca[14C][18O]3(s) 1.11e-025 1.10e-025 2.21e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.99 permil + R(13C) 1.11595e-002 -1.8539 permil + R(14C) 2.58659e-014 2.1997 pmc + R(18O) H2O(l) 1.99519e-003 -4.9915 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(13C) CO2(aq) 1.10796e-002 -8.9967 permil + R(14C) CO2(aq) 2.54967e-014 2.1683 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9915 permil + R(13C) HCO3- 1.11760e-002 -0.37508 permil + R(14C) HCO3- 2.59423e-014 2.2062 pmc + R(18O) CO3-2 1.99519e-003 -4.9915 permil + R(13C) CO3-2 1.11600e-002 -1.8096 permil + R(14C) CO3-2 2.58679e-014 2.1999 pmc + R(13C) CH4(aq) 1.10796e-002 -8.9967 permil + R(14C) CH4(aq) 2.54967e-014 2.1683 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11981e-002 1.6048 permil + R(14C) Calcite 2.60452e-014 2.2149 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6108e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.1054e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.517e-005 6.498e-005 + [14C] 1.510e-016 1.506e-016 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.163 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 41 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 6.221e-018 + CH4 6.221e-018 6.231e-018 -17.206 -17.205 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.171e-013 + H2 1.585e-013 1.588e-013 -12.800 -12.799 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.784 -66.784 0.001 + O[18O] 0.000e+000 0.000e+000 -69.183 -69.182 0.001 +[13C](-4) 6.892e-020 + [13C]H4 6.892e-020 6.904e-020 -19.162 -19.161 0.001 +[13C](4) 6.517e-005 + H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 + [13C]O3-2 3.123e-008 2.189e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.154 +[14C](-4) 1.586e-031 + [14C]H4 1.586e-031 1.589e-031 -30.800 -30.799 0.001 +[14C](4) 1.510e-016 + H[14C]O3- 1.220e-016 1.116e-016 -15.914 -15.952 -0.039 + [14C]O2 2.540e-017 2.544e-017 -16.595 -16.594 0.001 + CaH[14C]O3+ 2.577e-018 2.364e-018 -17.589 -17.626 -0.037 + H[14C][18O]O2- 2.434e-019 2.227e-019 -18.614 -18.652 -0.039 + H[14C]O[18O]O- 2.434e-019 2.227e-019 -18.614 -18.652 -0.039 + H[14C]O2[18O]- 2.434e-019 2.227e-019 -18.614 -18.652 -0.039 + Ca[14C]O3 1.413e-019 1.415e-019 -18.850 -18.849 0.001 + [14C]O[18O] 1.056e-019 1.058e-019 -18.976 -18.976 0.001 + [14C]O3-2 7.240e-020 5.074e-020 -19.140 -19.295 -0.154 + CaH[14C]O2[18O]+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 + CaH[14C][18O]O2+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 + CaH[14C]O[18O]O+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 + Ca[14C]O2[18O] 8.455e-022 8.469e-022 -21.073 -21.072 0.001 + H[14C][18O]2O- 4.857e-022 4.444e-022 -21.314 -21.352 -0.039 + H[14C][18O]O[18O]- 4.857e-022 4.444e-022 -21.314 -21.352 -0.039 + H[14C]O[18O]2- 4.857e-022 4.444e-022 -21.314 -21.352 -0.039 + [14C]O2[18O]-2 4.333e-022 3.037e-022 -21.363 -21.518 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.183 -69.182 0.001 + [18O]2 0.000e+000 0.000e+000 -72.184 -72.184 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.30 -19.16 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.49 -21.99 -1.50 [14C][18O]2 + [14C]H4(g) -27.94 -30.80 -2.86 [14C]H4 + [14C]O2(g) -15.13 -16.59 -1.47 [14C]O2 + [14C]O[18O](g) -17.51 -19.29 -1.79 [14C]O[18O] + [18O]2(g) -69.89 -72.18 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.65 -13.50 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.80 -8.10 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.59 -5.40 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.49 -10.80 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.35 -17.21 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.65 -12.80 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.89 -66.78 -2.89 O2 + O[18O](g) -66.59 -69.48 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 53. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 52. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 53. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.3000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.18e-017 1.18e-017 2.36e-014 + Ca[14C]O2[18O](s) 7.26e-020 7.26e-020 1.45e-016 + Ca[14C]O[18O]2(s) 1.49e-022 1.49e-022 2.98e-019 + Ca[14C][18O]3(s) 1.02e-025 1.01e-025 2.04e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9898 permil + R(13C) 1.11599e-002 -1.8174 permil + R(14C) 2.38283e-014 2.0264 pmc + R(18O) H2O(l) 1.99519e-003 -4.9914 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(13C) CO2(aq) 1.10800e-002 -8.9604 permil + R(14C) CO2(aq) 2.34882e-014 1.9975 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9914 permil + R(13C) HCO3- 1.11764e-002 -0.33847 permil + R(14C) HCO3- 2.38987e-014 2.0324 pmc + R(18O) CO3-2 1.99519e-003 -4.9914 permil + R(13C) CO3-2 1.11604e-002 -1.7731 permil + R(14C) CO3-2 2.38301e-014 2.0266 pmc + R(13C) CH4(aq) 1.10800e-002 -8.9604 permil + R(14C) CH4(aq) 2.34882e-014 1.9975 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11986e-002 1.6415 permil + R(14C) Calcite 2.39934e-014 2.0405 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6634e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.517e-005 6.498e-005 + [14C] 1.391e-016 1.387e-016 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.170 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 7.013e-018 + CH4 7.013e-018 7.025e-018 -17.154 -17.153 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.267e-013 + H2 1.634e-013 1.636e-013 -12.787 -12.786 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.810 -66.810 0.001 + O[18O] 0.000e+000 0.000e+000 -69.209 -69.209 0.001 +[13C](-4) 7.770e-020 + [13C]H4 7.770e-020 7.783e-020 -19.110 -19.109 0.001 +[13C](4) 6.517e-005 + H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 + [13C]O3-2 3.123e-008 2.189e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.154 +[14C](-4) 1.647e-031 + [14C]H4 1.647e-031 1.650e-031 -30.783 -30.783 0.001 +[14C](4) 1.391e-016 + H[14C]O3- 1.124e-016 1.028e-016 -15.949 -15.988 -0.039 + [14C]O2 2.340e-017 2.344e-017 -16.631 -16.630 0.001 + CaH[14C]O3+ 2.374e-018 2.178e-018 -17.624 -17.662 -0.037 + H[14C][18O]O2- 2.242e-019 2.052e-019 -18.649 -18.688 -0.039 + H[14C]O[18O]O- 2.242e-019 2.052e-019 -18.649 -18.688 -0.039 + H[14C]O2[18O]- 2.242e-019 2.052e-019 -18.649 -18.688 -0.039 + Ca[14C]O3 1.301e-019 1.303e-019 -18.886 -18.885 0.001 + [14C]O[18O] 9.729e-020 9.745e-020 -19.012 -19.011 0.001 + [14C]O3-2 6.669e-020 4.675e-020 -19.176 -19.330 -0.154 + CaH[14C]O2[18O]+ 4.737e-021 4.346e-021 -20.325 -20.362 -0.037 + CaH[14C][18O]O2+ 4.737e-021 4.346e-021 -20.325 -20.362 -0.037 + CaH[14C]O[18O]O+ 4.737e-021 4.346e-021 -20.325 -20.362 -0.037 + Ca[14C]O2[18O] 7.789e-022 7.801e-022 -21.109 -21.108 0.001 + H[14C][18O]O[18O]- 4.474e-022 4.094e-022 -21.349 -21.388 -0.039 + H[14C]O[18O]2- 4.474e-022 4.094e-022 -21.349 -21.388 -0.039 + H[14C][18O]2O- 4.474e-022 4.094e-022 -21.349 -21.388 -0.039 + [14C]O2[18O]-2 3.992e-022 2.798e-022 -21.399 -21.553 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.209 -69.209 0.001 + [18O]2 0.000e+000 0.000e+000 -72.210 -72.210 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.25 -19.11 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.53 -22.03 -1.50 [14C][18O]2 + [14C]H4(g) -27.92 -30.78 -2.86 [14C]H4 + [14C]O2(g) -15.16 -16.63 -1.47 [14C]O2 + [14C]O[18O](g) -17.54 -19.33 -1.79 [14C]O[18O] + [18O]2(g) -69.92 -72.21 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.69 -13.54 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.84 -8.14 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.63 -5.44 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.53 -10.84 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.29 -17.15 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.64 -12.79 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.92 -66.81 -2.89 O2 + O[18O](g) -66.62 -69.51 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 54. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 53. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 54. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.3500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.09e-017 1.09e-017 2.17e-014 + Ca[14C]O2[18O](s) 6.69e-020 6.69e-020 1.34e-016 + Ca[14C]O[18O]2(s) 1.37e-022 1.37e-022 2.75e-019 + Ca[14C][18O]3(s) 9.39e-026 9.29e-026 1.88e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9897 permil + R(13C) 1.11603e-002 -1.7837 permil + R(14C) 2.19512e-014 1.8668 pmc + R(18O) H2O(l) 1.99519e-003 -4.9912 permil + R(18O) OH- 1.92123e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(13C) CO2(aq) 1.10804e-002 -8.927 permil + R(14C) CO2(aq) 2.16379e-014 1.8401 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9912 permil + R(13C) HCO3- 1.11768e-002 -0.30474 permil + R(14C) HCO3- 2.20160e-014 1.8723 pmc + R(18O) CO3-2 1.99519e-003 -4.9912 permil + R(13C) CO3-2 1.11608e-002 -1.7394 permil + R(14C) CO3-2 2.19529e-014 1.8669 pmc + R(13C) CH4(aq) 1.10804e-002 -8.927 permil + R(14C) CH4(aq) 2.16379e-014 1.8401 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11989e-002 1.6753 permil + R(14C) Calcite 2.21033e-014 1.8797 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5878e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.4393e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.3267e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.517e-005 6.498e-005 + [14C] 1.282e-016 1.278e-016 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.088 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 29 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.560e-018 + CH4 1.560e-018 1.562e-018 -17.807 -17.806 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.244e-013 + H2 1.122e-013 1.124e-013 -12.950 -12.949 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.484 -66.483 0.001 + O[18O] 0.000e+000 0.000e+000 -68.883 -68.882 0.001 +[13C](-4) 1.728e-020 + [13C]H4 1.728e-020 1.731e-020 -19.762 -19.762 0.001 +[13C](4) 6.517e-005 + H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 + [13C]O3-2 3.124e-008 2.189e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.092e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.092e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.092e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.154 +[14C](-4) 3.375e-032 + [14C]H4 3.375e-032 3.380e-032 -31.472 -31.471 0.001 +[14C](4) 1.282e-016 + H[14C]O3- 1.035e-016 9.473e-017 -15.985 -16.023 -0.039 + [14C]O2 2.155e-017 2.159e-017 -16.666 -16.666 0.001 + CaH[14C]O3+ 2.187e-018 2.007e-018 -17.660 -17.698 -0.037 + H[14C][18O]O2- 2.066e-019 1.890e-019 -18.685 -18.724 -0.039 + H[14C]O[18O]O- 2.066e-019 1.890e-019 -18.685 -18.724 -0.039 + H[14C]O2[18O]- 2.066e-019 1.890e-019 -18.685 -18.724 -0.039 + Ca[14C]O3 1.199e-019 1.201e-019 -18.921 -18.921 0.001 + [14C]O[18O] 8.963e-020 8.977e-020 -19.048 -19.047 0.001 + [14C]O3-2 6.144e-020 4.306e-020 -19.212 -19.366 -0.154 + CaH[14C]O2[18O]+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 + CaH[14C][18O]O2+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 + CaH[14C]O[18O]O+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 + Ca[14C]O2[18O] 7.175e-022 7.187e-022 -21.144 -21.143 0.001 + H[14C]O[18O]2- 4.122e-022 3.771e-022 -21.385 -21.424 -0.039 + H[14C][18O]2O- 4.122e-022 3.771e-022 -21.385 -21.424 -0.039 + H[14C][18O]O[18O]- 4.122e-022 3.771e-022 -21.385 -21.424 -0.039 + [14C]O2[18O]-2 3.678e-022 2.578e-022 -21.434 -21.589 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.883 -68.882 0.001 + [18O]2 0.000e+000 0.000e+000 -71.884 -71.883 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.90 -19.76 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.56 -22.07 -1.50 [14C][18O]2 + [14C]H4(g) -28.61 -31.47 -2.86 [14C]H4 + [14C]O2(g) -15.20 -16.67 -1.47 [14C]O2 + [14C]O[18O](g) -17.58 -19.37 -1.79 [14C]O[18O] + [18O]2(g) -69.59 -71.88 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.73 -13.57 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.87 -8.17 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.66 -5.47 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.56 -10.87 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.95 -17.81 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.80 -12.95 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.59 -66.48 -2.89 O2 + O[18O](g) -66.29 -69.18 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 55. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 54. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 55. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.4000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.00e-017 1.00e-017 2.00e-014 + Ca[14C]O2[18O](s) 6.16e-020 6.16e-020 1.23e-016 + Ca[14C]O[18O]2(s) 1.26e-022 1.26e-022 2.53e-019 + Ca[14C][18O]3(s) 8.65e-026 8.55e-026 1.73e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9896 permil + R(13C) 1.11606e-002 -1.7527 permil + R(14C) 2.02219e-014 1.7197 pmc + R(18O) H2O(l) 1.99519e-003 -4.9911 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(13C) CO2(aq) 1.10807e-002 -8.8961 permil + R(14C) CO2(aq) 1.99333e-014 1.6952 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9911 permil + R(13C) HCO3- 1.11771e-002 -0.27366 permil + R(14C) HCO3- 2.02817e-014 1.7248 pmc + R(18O) CO3-2 1.99519e-003 -4.9911 permil + R(13C) CO3-2 1.11611e-002 -1.7084 permil + R(14C) CO3-2 2.02235e-014 1.7199 pmc + R(13C) CH4(aq) 1.10807e-002 -8.8961 permil + R(14C) CH4(aq) 1.99333e-014 1.6952 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11993e-002 1.7064 permil + R(14C) Calcite 2.03621e-014 1.7316 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7344e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.3656e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.517e-005 6.498e-005 + [14C] 1.181e-016 1.177e-016 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.994 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 33 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 2.781e-019 + CH4 2.781e-019 2.785e-019 -18.556 -18.555 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.458e-013 + H2 7.290e-014 7.302e-014 -13.137 -13.137 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.109 -66.109 0.001 + O[18O] 0.000e+000 0.000e+000 -68.508 -68.508 0.001 +[13C](-4) 3.081e-021 + [13C]H4 3.081e-021 3.086e-021 -20.511 -20.511 0.001 +[13C](4) 6.517e-005 + H[13C]O3- 5.256e-005 4.810e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.189e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.092e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.092e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.092e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.154 +[14C](-4) 5.543e-033 + [14C]H4 5.543e-033 5.552e-033 -32.256 -32.256 0.001 +[14C](4) 1.181e-016 + H[14C]O3- 9.538e-017 8.727e-017 -16.021 -16.059 -0.039 + [14C]O2 1.986e-017 1.989e-017 -16.702 -16.701 0.001 + CaH[14C]O3+ 2.015e-018 1.848e-018 -17.696 -17.733 -0.037 + H[14C][18O]O2- 1.903e-019 1.741e-019 -18.721 -18.759 -0.039 + H[14C]O[18O]O- 1.903e-019 1.741e-019 -18.721 -18.759 -0.039 + H[14C]O2[18O]- 1.903e-019 1.741e-019 -18.721 -18.759 -0.039 + Ca[14C]O3 1.104e-019 1.106e-019 -18.957 -18.956 0.001 + [14C]O[18O] 8.257e-020 8.270e-020 -19.083 -19.082 0.001 + [14C]O3-2 5.660e-020 3.967e-020 -19.247 -19.402 -0.154 + CaH[14C]O2[18O]+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 + CaH[14C][18O]O2+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 + CaH[14C]O[18O]O+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 + Ca[14C]O2[18O] 6.610e-022 6.621e-022 -21.180 -21.179 0.001 + H[14C][18O]2O- 3.797e-022 3.474e-022 -21.421 -21.459 -0.039 + H[14C][18O]O[18O]- 3.797e-022 3.474e-022 -21.421 -21.459 -0.039 + H[14C]O[18O]2- 3.797e-022 3.474e-022 -21.421 -21.459 -0.039 + [14C]O2[18O]-2 3.388e-022 2.375e-022 -21.470 -21.624 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.508 -68.508 0.001 + [18O]2 0.000e+000 0.000e+000 -71.509 -71.509 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.65 -20.51 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.60 -22.10 -1.50 [14C][18O]2 + [14C]H4(g) -29.40 -32.26 -2.86 [14C]H4 + [14C]O2(g) -15.23 -16.70 -1.47 [14C]O2 + [14C]O[18O](g) -17.61 -19.40 -1.79 [14C]O[18O] + [18O]2(g) -69.22 -71.51 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.76 -13.61 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.91 -8.21 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.70 -5.51 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.60 -10.91 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.70 -18.56 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.99 -13.14 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.22 -66.11 -2.89 O2 + O[18O](g) -65.92 -68.81 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 56. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 55. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 56. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.4500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 9.22e-018 9.22e-018 1.84e-014 + Ca[14C]O2[18O](s) 5.68e-020 5.68e-020 1.14e-016 + Ca[14C]O[18O]2(s) 1.17e-022 1.17e-022 2.33e-019 + Ca[14C][18O]3(s) 7.97e-026 7.87e-026 1.59e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9894 permil + R(13C) 1.11609e-002 -1.7241 permil + R(14C) 1.86289e-014 1.5842 pmc + R(18O) H2O(l) 1.99519e-003 -4.9909 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(13C) CO2(aq) 1.10811e-002 -8.8677 permil + R(14C) CO2(aq) 1.83631e-014 1.5616 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9909 permil + R(13C) HCO3- 1.11775e-002 -0.24502 permil + R(14C) HCO3- 1.86840e-014 1.5889 pmc + R(18O) CO3-2 1.99519e-003 -4.9909 permil + R(13C) CO3-2 1.11614e-002 -1.6798 permil + R(14C) CO3-2 1.86304e-014 1.5844 pmc + R(13C) CH4(aq) 1.10811e-002 -8.8677 permil + R(14C) CH4(aq) 1.83631e-014 1.5616 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11996e-002 1.7351 permil + R(14C) Calcite 1.87581e-014 1.5952 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7187e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.1094e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.517e-005 6.498e-005 + [14C] 1.088e-016 1.085e-016 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.900 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 4.904e-020 + CH4 4.904e-020 4.913e-020 -19.309 -19.309 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 9.449e-014 + H2 4.724e-014 4.732e-014 -13.326 -13.325 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.733 -65.732 0.001 + O[18O] 0.000e+000 0.000e+000 -68.132 -68.131 0.001 +[13C](-4) 5.435e-022 + [13C]H4 5.435e-022 5.444e-022 -21.265 -21.264 0.001 +[13C](4) 6.517e-005 + H[13C]O3- 5.256e-005 4.810e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.189e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.215e-009 2.033e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.215e-009 2.033e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.215e-009 2.033e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.883 -0.154 +[14C](-4) 9.006e-034 + [14C]H4 9.006e-034 9.021e-034 -33.045 -33.045 0.001 +[14C](4) 1.088e-016 + H[14C]O3- 8.787e-017 8.040e-017 -16.056 -16.095 -0.039 + [14C]O2 1.829e-017 1.832e-017 -16.738 -16.737 0.001 + CaH[14C]O3+ 1.856e-018 1.703e-018 -17.731 -17.769 -0.037 + H[14C][18O]O2- 1.753e-019 1.604e-019 -18.756 -18.795 -0.039 + H[14C]O[18O]O- 1.753e-019 1.604e-019 -18.756 -18.795 -0.039 + H[14C]O2[18O]- 1.753e-019 1.604e-019 -18.756 -18.795 -0.039 + Ca[14C]O3 1.017e-019 1.019e-019 -18.993 -18.992 0.001 + [14C]O[18O] 7.606e-020 7.619e-020 -19.119 -19.118 0.001 + [14C]O3-2 5.214e-020 3.655e-020 -19.283 -19.437 -0.154 + CaH[14C]O2[18O]+ 3.703e-021 3.398e-021 -20.431 -20.469 -0.037 + CaH[14C][18O]O2+ 3.703e-021 3.398e-021 -20.431 -20.469 -0.037 + CaH[14C]O[18O]O+ 3.703e-021 3.398e-021 -20.431 -20.469 -0.037 + Ca[14C]O2[18O] 6.089e-022 6.099e-022 -21.215 -21.215 0.001 + H[14C][18O]O[18O]- 3.498e-022 3.200e-022 -21.456 -21.495 -0.039 + H[14C]O[18O]2- 3.498e-022 3.200e-022 -21.456 -21.495 -0.039 + H[14C][18O]2O- 3.498e-022 3.200e-022 -21.456 -21.495 -0.039 + [14C]O2[18O]-2 3.121e-022 2.188e-022 -21.506 -21.660 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.132 -68.131 0.001 + [18O]2 0.000e+000 0.000e+000 -71.133 -71.132 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.40 -21.26 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.63 -22.14 -1.50 [14C][18O]2 + [14C]H4(g) -30.18 -33.04 -2.86 [14C]H4 + [14C]O2(g) -15.27 -16.74 -1.47 [14C]O2 + [14C]O[18O](g) -17.65 -19.44 -1.79 [14C]O[18O] + [18O]2(g) -68.84 -71.13 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.80 -13.64 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.94 -8.24 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.73 -5.54 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.63 -10.94 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.45 -19.31 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.17 -13.32 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.84 -65.73 -2.89 O2 + O[18O](g) -65.54 -68.43 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 57. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 56. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 57. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.5000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 8.49e-018 8.49e-018 1.70e-014 + Ca[14C]O2[18O](s) 5.23e-020 5.23e-020 1.05e-016 + Ca[14C]O[18O]2(s) 1.07e-022 1.07e-022 2.15e-019 + Ca[14C][18O]3(s) 7.34e-026 7.24e-026 1.47e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9893 permil + R(13C) 1.11612e-002 -1.6977 permil + R(14C) 1.71614e-014 1.4594 pmc + R(18O) H2O(l) 1.99519e-003 -4.9908 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(13C) CO2(aq) 1.10813e-002 -8.8416 permil + R(14C) CO2(aq) 1.69165e-014 1.4386 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9908 permil + R(13C) HCO3- 1.11778e-002 -0.21863 permil + R(14C) HCO3- 1.72121e-014 1.4638 pmc + R(18O) CO3-2 1.99519e-003 -4.9908 permil + R(13C) CO3-2 1.11617e-002 -1.6534 permil + R(14C) CO3-2 1.71628e-014 1.4596 pmc + R(13C) CH4(aq) 1.10813e-002 -8.8416 permil + R(14C) CH4(aq) 1.69165e-014 1.4386 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.11999e-002 1.7616 permil + R(14C) Calcite 1.72804e-014 1.4696 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.65e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.2157e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.518e-005 6.499e-005 + [14C] 1.002e-016 9.992e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.965 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 38 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.623e-019 + CH4 1.623e-019 1.626e-019 -18.790 -18.789 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.274e-013 + H2 6.372e-014 6.383e-014 -13.196 -13.195 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.993 -65.992 0.001 + O[18O] 0.000e+000 0.000e+000 -68.391 -68.391 0.001 +[13C](-4) 1.799e-021 + [13C]H4 1.799e-021 1.802e-021 -20.745 -20.744 0.001 +[13C](4) 6.518e-005 + H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.883 -0.154 +[14C](-4) 2.746e-033 + [14C]H4 2.746e-033 2.751e-033 -32.561 -32.561 0.001 +[14C](4) 1.002e-016 + H[14C]O3- 8.094e-017 7.406e-017 -16.092 -16.130 -0.039 + [14C]O2 1.685e-017 1.688e-017 -16.773 -16.773 0.001 + CaH[14C]O3+ 1.710e-018 1.569e-018 -17.767 -17.804 -0.037 + H[14C][18O]O2- 1.615e-019 1.478e-019 -18.792 -18.830 -0.039 + H[14C]O[18O]O- 1.615e-019 1.478e-019 -18.792 -18.830 -0.039 + H[14C]O2[18O]- 1.615e-019 1.478e-019 -18.792 -18.830 -0.039 + Ca[14C]O3 9.372e-020 9.387e-020 -19.028 -19.027 0.001 + [14C]O[18O] 7.007e-020 7.019e-020 -19.154 -19.154 0.001 + [14C]O3-2 4.803e-020 3.367e-020 -19.318 -19.473 -0.154 + CaH[14C]O2[18O]+ 3.412e-021 3.130e-021 -20.467 -20.504 -0.037 + CaH[14C][18O]O2+ 3.412e-021 3.130e-021 -20.467 -20.504 -0.037 + CaH[14C]O[18O]O+ 3.412e-021 3.130e-021 -20.467 -20.504 -0.037 + Ca[14C]O2[18O] 5.610e-022 5.619e-022 -21.251 -21.250 0.001 + H[14C]O[18O]2- 3.222e-022 2.948e-022 -21.492 -21.530 -0.039 + H[14C][18O]2O- 3.222e-022 2.948e-022 -21.492 -21.530 -0.039 + H[14C][18O]O[18O]- 3.222e-022 2.948e-022 -21.492 -21.530 -0.039 + [14C]O2[18O]-2 2.875e-022 2.015e-022 -21.541 -21.696 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.391 -68.391 0.001 + [18O]2 0.000e+000 0.000e+000 -71.393 -71.392 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.88 -20.74 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.67 -22.17 -1.50 [14C][18O]2 + [14C]H4(g) -29.70 -32.56 -2.86 [14C]H4 + [14C]O2(g) -15.30 -16.77 -1.47 [14C]O2 + [14C]O[18O](g) -17.69 -19.47 -1.79 [14C]O[18O] + [18O]2(g) -69.10 -71.39 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.83 -13.68 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.98 -8.28 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.77 -5.58 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.67 -10.98 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.93 -18.79 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.04 -13.19 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.10 -65.99 -2.89 O2 + O[18O](g) -65.80 -68.69 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 58. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 57. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 58. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.5500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 7.82e-018 7.82e-018 1.56e-014 + Ca[14C]O2[18O](s) 4.82e-020 4.82e-020 9.63e-017 + Ca[14C]O[18O]2(s) 9.89e-023 9.89e-023 1.98e-019 + Ca[14C][18O]3(s) 6.77e-026 6.67e-026 1.35e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9891 permil + R(13C) 1.11615e-002 -1.6734 permil + R(14C) 1.58095e-014 1.3445 pmc + R(18O) H2O(l) 1.99519e-003 -4.9907 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(13C) CO2(aq) 1.10816e-002 -8.8175 permil + R(14C) CO2(aq) 1.55839e-014 1.3253 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9907 permil + R(13C) HCO3- 1.11780e-002 -0.19431 permil + R(14C) HCO3- 1.58562e-014 1.3484 pmc + R(18O) CO3-2 1.99519e-003 -4.9907 permil + R(13C) CO3-2 1.11620e-002 -1.6291 permil + R(14C) CO3-2 1.58107e-014 1.3446 pmc + R(13C) CH4(aq) 1.10816e-002 -8.8175 permil + R(14C) CH4(aq) 1.55839e-014 1.3253 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.12002e-002 1.786 permil + R(14C) Calcite 1.59191e-014 1.3538 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7167e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.4417e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.518e-005 6.499e-005 + [14C] 9.232e-017 9.205e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -2.009 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 33 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 3.615e-019 + CH4 3.615e-019 3.621e-019 -18.442 -18.441 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.557e-013 + H2 7.784e-014 7.797e-014 -13.109 -13.108 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.166 -66.166 0.001 + O[18O] 0.000e+000 0.000e+000 -68.565 -68.565 0.001 +[13C](-4) 4.006e-021 + [13C]H4 4.006e-021 4.013e-021 -20.397 -20.397 0.001 +[13C](4) 6.518e-005 + H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.883 -0.154 +[14C](-4) 5.634e-033 + [14C]H4 5.634e-033 5.643e-033 -32.249 -32.248 0.001 +[14C](4) 9.232e-017 + H[14C]O3- 7.457e-017 6.823e-017 -16.127 -16.166 -0.039 + [14C]O2 1.552e-017 1.555e-017 -16.809 -16.808 0.001 + CaH[14C]O3+ 1.575e-018 1.445e-018 -17.803 -17.840 -0.037 + H[14C][18O]O2- 1.488e-019 1.361e-019 -18.827 -18.866 -0.039 + H[14C]O[18O]O- 1.488e-019 1.361e-019 -18.827 -18.866 -0.039 + H[14C]O2[18O]- 1.488e-019 1.361e-019 -18.827 -18.866 -0.039 + Ca[14C]O3 8.633e-020 8.648e-020 -19.064 -19.063 0.001 + [14C]O[18O] 6.455e-020 6.466e-020 -19.190 -19.189 0.001 + [14C]O3-2 4.425e-020 3.102e-020 -19.354 -19.508 -0.154 + CaH[14C]O2[18O]+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 + CaH[14C][18O]O2+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 + CaH[14C]O[18O]O+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 + Ca[14C]O2[18O] 5.168e-022 5.176e-022 -21.287 -21.286 0.001 + H[14C][18O]2O- 2.968e-022 2.716e-022 -21.527 -21.566 -0.039 + H[14C][18O]O[18O]- 2.968e-022 2.716e-022 -21.527 -21.566 -0.039 + H[14C]O[18O]2- 2.968e-022 2.716e-022 -21.527 -21.566 -0.039 + [14C]O2[18O]-2 2.649e-022 1.856e-022 -21.577 -21.731 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.565 -68.565 0.001 + [18O]2 0.000e+000 0.000e+000 -71.566 -71.566 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.54 -20.40 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.70 -22.21 -1.50 [14C][18O]2 + [14C]H4(g) -29.39 -32.25 -2.86 [14C]H4 + [14C]O2(g) -15.34 -16.81 -1.47 [14C]O2 + [14C]O[18O](g) -17.72 -19.51 -1.79 [14C]O[18O] + [18O]2(g) -69.28 -71.57 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.87 -13.71 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.02 -8.31 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.81 -5.61 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.70 -11.01 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.58 -18.44 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.96 -13.11 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.27 -66.17 -2.89 O2 + O[18O](g) -65.97 -68.87 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 59. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 58. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 59. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.6000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 7.21e-018 7.21e-018 1.44e-014 + Ca[14C]O2[18O](s) 4.44e-020 4.44e-020 8.88e-017 + Ca[14C]O[18O]2(s) 9.11e-023 9.11e-023 1.82e-019 + Ca[14C][18O]3(s) 6.23e-026 6.13e-026 1.25e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.989 permil + R(13C) 1.11617e-002 -1.6511 permil + R(14C) 1.45641e-014 1.2386 pmc + R(18O) H2O(l) 1.99519e-003 -4.9905 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(13C) CO2(aq) 1.10819e-002 -8.7953 permil + R(14C) CO2(aq) 1.43562e-014 1.2209 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9905 permil + R(13C) HCO3- 1.11783e-002 -0.1719 permil + R(14C) HCO3- 1.46071e-014 1.2422 pmc + R(18O) CO3-2 1.99519e-003 -4.9905 permil + R(13C) CO3-2 1.11622e-002 -1.6067 permil + R(14C) CO3-2 1.45652e-014 1.2387 pmc + R(13C) CH4(aq) 1.10819e-002 -8.7953 permil + R(14C) CH4(aq) 1.43562e-014 1.2209 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.12004e-002 1.8084 permil + R(14C) Calcite 1.46650e-014 1.2471 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7126e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.9952e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.9968e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.518e-005 6.499e-005 + [14C] 8.505e-017 8.480e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.970 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.761e-019 + CH4 1.761e-019 1.764e-019 -18.754 -18.753 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.301e-013 + H2 6.504e-014 6.514e-014 -13.187 -13.186 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.010 -66.010 0.001 + O[18O] 0.000e+000 0.000e+000 -68.409 -68.408 0.001 +[13C](-4) 1.952e-021 + [13C]H4 1.952e-021 1.955e-021 -20.710 -20.709 0.001 +[13C](4) 6.518e-005 + H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.883 -0.154 +[14C](-4) 2.529e-033 + [14C]H4 2.529e-033 2.533e-033 -32.597 -32.596 0.001 +[14C](4) 8.505e-017 + H[14C]O3- 6.869e-017 6.285e-017 -16.163 -16.202 -0.039 + [14C]O2 1.430e-017 1.432e-017 -16.845 -16.844 0.001 + CaH[14C]O3+ 1.451e-018 1.331e-018 -17.838 -17.876 -0.037 + H[14C][18O]O2- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 + H[14C]O[18O]O- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 + H[14C]O2[18O]- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 + Ca[14C]O3 7.953e-020 7.966e-020 -19.099 -19.099 0.001 + [14C]O[18O] 5.947e-020 5.956e-020 -19.226 -19.225 0.001 + [14C]O3-2 4.076e-020 2.857e-020 -19.390 -19.544 -0.154 + CaH[14C]O2[18O]+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 + CaH[14C][18O]O2+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 + CaH[14C]O[18O]O+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 + Ca[14C]O2[18O] 4.761e-022 4.768e-022 -21.322 -21.322 0.001 + H[14C][18O]O[18O]- 2.735e-022 2.502e-022 -21.563 -21.602 -0.039 + H[14C]O[18O]2- 2.735e-022 2.502e-022 -21.563 -21.602 -0.039 + H[14C][18O]2O- 2.735e-022 2.502e-022 -21.563 -21.602 -0.039 + [14C]O2[18O]-2 2.440e-022 1.710e-022 -21.613 -21.767 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.409 -68.408 0.001 + [18O]2 0.000e+000 0.000e+000 -71.410 -71.410 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.85 -20.71 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.74 -22.24 -1.50 [14C][18O]2 + [14C]H4(g) -29.74 -32.60 -2.86 [14C]H4 + [14C]O2(g) -15.38 -16.84 -1.47 [14C]O2 + [14C]O[18O](g) -17.76 -19.54 -1.79 [14C]O[18O] + [18O]2(g) -69.12 -71.41 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.90 -13.75 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.05 -8.35 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.84 -5.65 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.74 -11.05 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.89 -18.75 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.04 -13.19 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.12 -66.01 -2.89 O2 + O[18O](g) -65.82 -68.71 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 60. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 59. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 60. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.6500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 6.64e-018 6.64e-018 1.33e-014 + Ca[14C]O2[18O](s) 4.09e-020 4.09e-020 8.18e-017 + Ca[14C]O[18O]2(s) 8.39e-023 8.39e-023 1.68e-019 + Ca[14C][18O]3(s) 5.74e-026 5.64e-026 1.15e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9889 permil + R(13C) 1.11620e-002 -1.6304 permil + R(14C) 1.34168e-014 1.141 pmc + R(18O) H2O(l) 1.99519e-003 -4.9904 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(13C) CO2(aq) 1.10821e-002 -8.7748 permil + R(14C) CO2(aq) 1.32253e-014 1.1247 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9904 permil + R(13C) HCO3- 1.11785e-002 -0.15126 permil + R(14C) HCO3- 1.34564e-014 1.1444 pmc + R(18O) CO3-2 1.99519e-003 -4.9904 permil + R(13C) CO3-2 1.11625e-002 -1.5861 permil + R(14C) CO3-2 1.34178e-014 1.1411 pmc + R(13C) CH4(aq) 1.10821e-002 -8.7748 permil + R(14C) CH4(aq) 1.32253e-014 1.1247 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.12006e-002 1.8291 permil + R(14C) Calcite 1.35098e-014 1.1489 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7102e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.885e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.518e-005 6.499e-005 + [14C] 7.835e-017 7.812e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.987 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 34 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 2.446e-019 + CH4 2.446e-019 2.450e-019 -18.612 -18.611 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.412e-013 + H2 7.060e-014 7.072e-014 -13.151 -13.150 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.082 -66.081 0.001 + O[18O] 0.000e+000 0.000e+000 -68.480 -68.480 0.001 +[13C](-4) 2.710e-021 + [13C]H4 2.710e-021 2.715e-021 -20.567 -20.566 0.001 +[13C](4) 6.518e-005 + H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.883 -0.154 +[14C](-4) 3.235e-033 + [14C]H4 3.235e-033 3.240e-033 -32.490 -32.489 0.001 +[14C](4) 7.835e-017 + H[14C]O3- 6.328e-017 5.790e-017 -16.199 -16.237 -0.039 + [14C]O2 1.317e-017 1.320e-017 -16.880 -16.880 0.001 + CaH[14C]O3+ 1.337e-018 1.226e-018 -17.874 -17.911 -0.037 + H[14C][18O]O2- 1.263e-019 1.155e-019 -18.899 -18.937 -0.039 + H[14C]O[18O]O- 1.263e-019 1.155e-019 -18.899 -18.937 -0.039 + H[14C]O2[18O]- 1.263e-019 1.155e-019 -18.899 -18.937 -0.039 + Ca[14C]O3 7.327e-020 7.339e-020 -19.135 -19.134 0.001 + [14C]O[18O] 5.478e-020 5.487e-020 -19.261 -19.261 0.001 + [14C]O3-2 3.755e-020 2.632e-020 -19.425 -19.580 -0.154 + CaH[14C]O2[18O]+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 + CaH[14C][18O]O2+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 + CaH[14C]O[18O]O+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 + Ca[14C]O2[18O] 4.386e-022 4.393e-022 -21.358 -21.357 0.001 + H[14C]O[18O]2- 2.519e-022 2.305e-022 -21.599 -21.637 -0.039 + H[14C][18O]2O- 2.519e-022 2.305e-022 -21.599 -21.637 -0.039 + H[14C][18O]O[18O]- 2.519e-022 2.305e-022 -21.599 -21.637 -0.039 + [14C]O2[18O]-2 2.248e-022 1.575e-022 -21.648 -21.803 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.480 -68.480 0.001 + [18O]2 0.000e+000 0.000e+000 -71.482 -71.481 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.71 -20.57 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.78 -22.28 -1.50 [14C][18O]2 + [14C]H4(g) -29.63 -32.49 -2.86 [14C]H4 + [14C]O2(g) -15.41 -16.88 -1.47 [14C]O2 + [14C]O[18O](g) -17.79 -19.58 -1.79 [14C]O[18O] + [18O]2(g) -69.19 -71.48 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.94 -13.79 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.09 -8.39 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.88 -5.69 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.78 -11.09 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.75 -18.61 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.00 -13.15 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.19 -66.08 -2.89 O2 + O[18O](g) -65.89 -68.78 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 61. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 60. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 61. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.7000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 6.12e-018 6.12e-018 1.22e-014 + Ca[14C]O2[18O](s) 3.77e-020 3.77e-020 7.53e-017 + Ca[14C]O[18O]2(s) 7.73e-023 7.73e-023 1.55e-019 + Ca[14C][18O]3(s) 5.29e-026 5.19e-026 1.06e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9887 permil + R(13C) 1.11622e-002 -1.6114 permil + R(14C) 1.23599e-014 1.0511 pmc + R(18O) H2O(l) 1.99519e-003 -4.9902 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(13C) CO2(aq) 1.10823e-002 -8.7559 permil + R(14C) CO2(aq) 1.21835e-014 1.0361 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9902 permil + R(13C) HCO3- 1.11787e-002 -0.13223 permil + R(14C) HCO3- 1.23964e-014 1.0542 pmc + R(18O) CO3-2 1.99519e-003 -4.9902 permil + R(13C) CO3-2 1.11627e-002 -1.5671 permil + R(14C) CO3-2 1.23608e-014 1.0512 pmc + R(13C) CH4(aq) 1.10823e-002 -8.7559 permil + R(14C) CH4(aq) 1.21835e-014 1.0361 pmc + R(18O) Calcite 2.05264e-003 23.656 permil + R(13C) Calcite 1.12009e-002 1.8482 permil + R(14C) Calcite 1.24455e-014 1.0584 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6602e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.518e-005 6.499e-005 + [14C] 7.218e-017 7.196e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.924 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 7.658e-020 + CH4 7.658e-020 7.670e-020 -19.116 -19.115 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.056e-013 + H2 5.281e-014 5.290e-014 -13.277 -13.277 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.829 -65.829 0.001 + O[18O] 0.000e+000 0.000e+000 -68.228 -68.228 0.001 +[13C](-4) 8.487e-022 + [13C]H4 8.487e-022 8.501e-022 -21.071 -21.071 0.001 +[13C](4) 6.518e-005 + H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.883 -0.154 +[14C](-4) 9.330e-034 + [14C]H4 9.330e-034 9.345e-034 -33.030 -33.029 0.001 +[14C](4) 7.218e-017 + H[14C]O3- 5.830e-017 5.334e-017 -16.234 -16.273 -0.039 + [14C]O2 1.214e-017 1.216e-017 -16.916 -16.915 0.001 + CaH[14C]O3+ 1.231e-018 1.130e-018 -17.910 -17.947 -0.037 + H[14C][18O]O2- 1.163e-019 1.064e-019 -18.934 -18.973 -0.039 + H[14C]O[18O]O- 1.163e-019 1.064e-019 -18.934 -18.973 -0.039 + H[14C]O2[18O]- 1.163e-019 1.064e-019 -18.934 -18.973 -0.039 + Ca[14C]O3 6.750e-020 6.761e-020 -19.171 -19.170 0.001 + [14C]O[18O] 5.047e-020 5.055e-020 -19.297 -19.296 0.001 + [14C]O3-2 3.459e-020 2.425e-020 -19.461 -19.615 -0.154 + CaH[14C]O2[18O]+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 + CaH[14C][18O]O2+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 + CaH[14C]O[18O]O+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 + Ca[14C]O2[18O] 4.040e-022 4.047e-022 -21.394 -21.393 0.001 + H[14C][18O]2O- 2.321e-022 2.123e-022 -21.634 -21.673 -0.039 + H[14C][18O]O[18O]- 2.321e-022 2.123e-022 -21.634 -21.673 -0.039 + H[14C]O[18O]2- 2.321e-022 2.123e-022 -21.634 -21.673 -0.039 + [14C]O2[18O]-2 2.071e-022 1.451e-022 -21.684 -21.838 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.228 -68.228 0.001 + [18O]2 0.000e+000 0.000e+000 -71.229 -71.229 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.21 -21.07 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.81 -22.32 -1.50 [14C][18O]2 + [14C]H4(g) -30.17 -33.03 -2.86 [14C]H4 + [14C]O2(g) -15.45 -16.92 -1.47 [14C]O2 + [14C]O[18O](g) -17.83 -19.62 -1.79 [14C]O[18O] + [18O]2(g) -68.94 -71.23 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.98 -13.82 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.12 -8.42 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.91 -5.72 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.81 -11.12 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.26 -19.12 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.13 -13.28 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.94 -65.83 -2.89 O2 + O[18O](g) -65.64 -68.53 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 62. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 61. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 62. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.7500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 5.63e-018 5.63e-018 1.13e-014 + Ca[14C]O2[18O](s) 3.47e-020 3.47e-020 6.94e-017 + Ca[14C]O[18O]2(s) 7.12e-023 7.12e-023 1.42e-019 + Ca[14C][18O]3(s) 4.87e-026 4.77e-026 9.75e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9886 permil + R(13C) 1.11624e-002 -1.5939 permil + R(14C) 1.13862e-014 0.96831 pmc + R(18O) H2O(l) 1.99519e-003 -4.9901 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.9901 permil + R(13C) CO2(aq) 1.10825e-002 -8.7385 permil + R(14C) CO2(aq) 1.12237e-014 0.95449 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9901 permil + R(13C) HCO3- 1.11789e-002 -0.11469 permil + R(14C) HCO3- 1.14198e-014 0.97117 pmc + R(18O) CO3-2 1.99519e-003 -4.9901 permil + R(13C) CO3-2 1.11629e-002 -1.5496 permil + R(14C) CO3-2 1.13871e-014 0.96838 pmc + R(18O) Calcite 2.05264e-003 23.656 permil + R(13C) Calcite 1.12011e-002 1.8657 permil + R(14C) Calcite 1.14651e-014 0.97502 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2384e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6593e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.518e-005 6.499e-005 + [14C] 6.649e-017 6.630e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 10.813 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 39 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -121.014 -121.013 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.542e-039 + H2 1.771e-039 1.774e-039 -38.752 -38.751 0.001 +O(0) 2.646e-015 + O2 1.318e-015 1.320e-015 -14.880 -14.880 0.001 + O[18O] 5.258e-018 5.266e-018 -17.279 -17.279 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -122.969 -122.969 0.001 +[13C](4) 6.518e-005 + H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -134.964 -134.963 0.001 +[14C](4) 6.649e-017 + H[14C]O3- 5.370e-017 4.914e-017 -16.270 -16.309 -0.039 + [14C]O2 1.118e-017 1.120e-017 -16.952 -16.951 0.001 + CaH[14C]O3+ 1.134e-018 1.041e-018 -17.945 -17.983 -0.037 + H[14C][18O]O2- 1.072e-019 9.804e-020 -18.970 -19.009 -0.039 + H[14C]O[18O]O- 1.072e-019 9.804e-020 -18.970 -19.009 -0.039 + H[14C]O2[18O]- 1.072e-019 9.804e-020 -18.970 -19.009 -0.039 + Ca[14C]O3 6.218e-020 6.228e-020 -19.206 -19.206 0.001 + [14C]O[18O] 4.649e-020 4.657e-020 -19.333 -19.332 0.001 + [14C]O3-2 3.187e-020 2.234e-020 -19.497 -19.651 -0.154 + CaH[14C]O2[18O]+ 2.263e-021 2.077e-021 -20.645 -20.683 -0.037 + CaH[14C][18O]O2+ 2.263e-021 2.077e-021 -20.645 -20.683 -0.037 + CaH[14C]O[18O]O+ 2.263e-021 2.077e-021 -20.645 -20.683 -0.037 + Ca[14C]O2[18O] 3.722e-022 3.728e-022 -21.429 -21.429 0.001 + H[14C][18O]O[18O]- 2.138e-022 1.956e-022 -21.670 -21.709 -0.039 + H[14C]O[18O]2- 2.138e-022 1.956e-022 -21.670 -21.709 -0.039 + H[14C][18O]2O- 2.138e-022 1.956e-022 -21.670 -21.709 -0.039 + [14C]O2[18O]-2 1.908e-022 1.337e-022 -21.720 -21.874 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 5.268e-018 + O[18O] 5.258e-018 5.266e-018 -17.279 -17.279 0.001 + [18O]2 5.245e-021 5.254e-021 -20.280 -20.280 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -120.11 -122.97 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.85 -22.35 -1.50 [14C][18O]2 + [14C]H4(g) -132.10 -134.96 -2.86 [14C]H4 + [14C]O2(g) -15.48 -16.95 -1.47 [14C]O2 + [14C]O[18O](g) -17.86 -19.65 -1.79 [14C]O[18O] + [18O]2(g) -17.99 -20.28 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.01 -13.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.16 -8.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.95 -5.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.85 -11.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -118.15 -121.01 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.60 -38.75 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.99 -14.88 -2.89 O2 + O[18O](g) -14.69 -17.58 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 63. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 62. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 63. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.8000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 5.19e-018 5.19e-018 1.04e-014 + Ca[14C]O2[18O](s) 3.20e-020 3.20e-020 6.39e-017 + Ca[14C]O[18O]2(s) 6.56e-023 6.56e-023 1.31e-019 + Ca[14C][18O]3(s) 4.49e-026 4.39e-026 8.98e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9885 permil + R(13C) 1.11626e-002 -1.5778 permil + R(14C) 1.04892e-014 0.89203 pmc + R(18O) H2O(l) 1.99519e-003 -4.99 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.99 permil + R(13C) CO2(aq) 1.10827e-002 -8.7225 permil + R(14C) CO2(aq) 1.03395e-014 0.8793 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.99 permil + R(13C) HCO3- 1.11791e-002 -0.098536 permil + R(14C) HCO3- 1.05202e-014 0.89466 pmc + R(18O) CO3-2 1.99519e-003 -4.99 permil + R(13C) CO3-2 1.11631e-002 -1.5335 permil + R(14C) CO3-2 1.04901e-014 0.8921 pmc + R(18O) Calcite 2.05264e-003 23.656 permil + R(13C) Calcite 1.12012e-002 1.8819 permil + R(14C) Calcite 1.05619e-014 0.89821 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2375e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7422e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.518e-005 6.499e-005 + [14C] 6.125e-017 6.107e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 10.863 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 47 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -121.416 -121.416 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.809e-039 + H2 1.405e-039 1.407e-039 -38.852 -38.852 0.001 +O(0) 4.204e-015 + O2 2.094e-015 2.097e-015 -14.679 -14.678 0.001 + O[18O] 8.355e-018 8.369e-018 -17.078 -17.077 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -123.372 -123.371 0.001 +[13C](4) 6.518e-005 + H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.402 -135.401 0.001 +[14C](4) 6.125e-017 + H[14C]O3- 4.947e-017 4.527e-017 -16.306 -16.344 -0.039 + [14C]O2 1.030e-017 1.032e-017 -16.987 -16.986 0.001 + CaH[14C]O3+ 1.045e-018 9.588e-019 -17.981 -18.018 -0.037 + H[14C][18O]O2- 9.871e-020 9.032e-020 -19.006 -19.044 -0.039 + H[14C]O[18O]O- 9.871e-020 9.032e-020 -19.006 -19.044 -0.039 + H[14C]O2[18O]- 9.871e-020 9.032e-020 -19.006 -19.044 -0.039 + Ca[14C]O3 5.728e-020 5.737e-020 -19.242 -19.241 0.001 + [14C]O[18O] 4.283e-020 4.290e-020 -19.368 -19.368 0.001 + [14C]O3-2 2.936e-020 2.058e-020 -19.532 -19.687 -0.154 + CaH[14C]O2[18O]+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 + CaH[14C][18O]O2+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 + CaH[14C]O[18O]O+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 + Ca[14C]O2[18O] 3.429e-022 3.434e-022 -21.465 -21.464 0.001 + H[14C]O[18O]2- 1.969e-022 1.802e-022 -21.706 -21.744 -0.039 + H[14C][18O]2O- 1.969e-022 1.802e-022 -21.706 -21.744 -0.039 + H[14C][18O]O[18O]- 1.969e-022 1.802e-022 -21.706 -21.744 -0.039 + [14C]O2[18O]-2 1.757e-022 1.232e-022 -21.755 -21.909 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 8.372e-018 + O[18O] 8.355e-018 8.369e-018 -17.078 -17.077 0.001 + [18O]2 8.335e-021 8.349e-021 -20.079 -20.078 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -120.51 -123.37 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.88 -22.39 -1.50 [14C][18O]2 + [14C]H4(g) -132.54 -135.40 -2.86 [14C]H4 + [14C]O2(g) -15.52 -16.99 -1.47 [14C]O2 + [14C]O[18O](g) -17.90 -19.69 -1.79 [14C]O[18O] + [18O]2(g) -17.79 -20.08 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.05 -13.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.19 -8.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.98 -5.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.88 -11.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -118.56 -121.42 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.70 -38.85 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.79 -14.68 -2.89 O2 + O[18O](g) -14.49 -17.38 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 64. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 63. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 64. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.8500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 4.78e-018 4.78e-018 9.56e-015 + Ca[14C]O2[18O](s) 2.94e-020 2.94e-020 5.89e-017 + Ca[14C]O[18O]2(s) 6.04e-023 6.04e-023 1.21e-019 + Ca[14C][18O]3(s) 4.14e-026 4.04e-026 8.27e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9883 permil + R(13C) 1.11627e-002 -1.5629 permil + R(14C) 9.66293e-015 0.82176 pmc + R(18O) H2O(l) 1.99519e-003 -4.9898 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(13C) CO2(aq) 1.10828e-002 -8.7078 permil + R(14C) CO2(aq) 9.52503e-015 0.81003 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9898 permil + R(13C) HCO3- 1.11793e-002 -0.083647 permil + R(14C) HCO3- 9.69149e-015 0.82418 pmc + R(18O) CO3-2 1.99519e-003 -4.9898 permil + R(13C) CO3-2 1.11632e-002 -1.5186 permil + R(14C) CO3-2 9.66369e-015 0.82182 pmc + R(13C) CH4(aq) 1.10828e-002 -8.7078 permil + R(14C) CH4(aq) 9.52503e-015 0.81003 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.12014e-002 1.8968 permil + R(14C) Calcite 9.72991e-015 0.82745 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6763e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.518e-005 6.499e-005 + [14C] 5.643e-017 5.626e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.566 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 46 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.038e-022 + CH4 1.038e-022 1.040e-022 -21.984 -21.983 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.027e-014 + H2 1.013e-014 1.015e-014 -13.994 -13.994 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.395 -64.395 0.001 + O[18O] 0.000e+000 0.000e+000 -66.794 -66.794 0.001 +[13C](-4) 1.151e-024 + [13C]H4 1.151e-024 1.153e-024 -23.939 -23.938 0.001 +[13C](4) 6.518e-005 + H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 9.889e-037 + [14C]H4 9.889e-037 9.905e-037 -36.005 -36.004 0.001 +[14C](4) 5.643e-017 + H[14C]O3- 4.558e-017 4.170e-017 -16.341 -16.380 -0.039 + [14C]O2 9.488e-018 9.504e-018 -17.023 -17.022 0.001 + CaH[14C]O3+ 9.628e-019 8.833e-019 -18.016 -18.054 -0.037 + H[14C][18O]O2- 9.093e-020 8.320e-020 -19.041 -19.080 -0.039 + H[14C]O[18O]O- 9.093e-020 8.320e-020 -19.041 -19.080 -0.039 + H[14C]O2[18O]- 9.093e-020 8.320e-020 -19.041 -19.080 -0.039 + Ca[14C]O3 5.277e-020 5.286e-020 -19.278 -19.277 0.001 + [14C]O[18O] 3.945e-020 3.952e-020 -19.404 -19.403 0.001 + [14C]O3-2 2.705e-020 1.896e-020 -19.568 -19.722 -0.154 + CaH[14C]O2[18O]+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 + CaH[14C][18O]O2+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 + CaH[14C]O[18O]O+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 + Ca[14C]O2[18O] 3.158e-022 3.164e-022 -21.501 -21.500 0.001 + H[14C][18O]2O- 1.814e-022 1.660e-022 -21.741 -21.780 -0.039 + H[14C][18O]O[18O]- 1.814e-022 1.660e-022 -21.741 -21.780 -0.039 + H[14C]O[18O]2- 1.814e-022 1.660e-022 -21.741 -21.780 -0.039 + [14C]O2[18O]-2 1.619e-022 1.135e-022 -21.791 -21.945 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -66.794 -66.794 0.001 + [18O]2 0.000e+000 0.000e+000 -69.795 -69.795 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -21.08 -23.94 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.92 -22.42 -1.50 [14C][18O]2 + [14C]H4(g) -33.14 -36.00 -2.86 [14C]H4 + [14C]O2(g) -15.55 -17.02 -1.47 [14C]O2 + [14C]O[18O](g) -17.93 -19.72 -1.79 [14C]O[18O] + [18O]2(g) -67.50 -69.79 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.08 -13.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.23 -8.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.02 -5.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.92 -11.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -19.12 -21.98 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.84 -13.99 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.50 -64.39 -2.89 O2 + O[18O](g) -64.20 -67.09 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 65. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 64. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 65. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.9000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 4.40e-018 4.40e-018 8.81e-015 + Ca[14C]O2[18O](s) 2.71e-020 2.71e-020 5.42e-017 + Ca[14C]O[18O]2(s) 5.57e-023 5.57e-023 1.11e-019 + Ca[14C][18O]3(s) 3.81e-026 3.71e-026 7.62e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9882 permil + R(13C) 1.11629e-002 -1.5492 permil + R(14C) 8.90172e-015 0.75702 pmc + R(18O) H2O(l) 1.99519e-003 -4.9897 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(13C) CO2(aq) 1.10830e-002 -8.6942 permil + R(14C) CO2(aq) 8.77468e-015 0.74622 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9897 permil + R(13C) HCO3- 1.11794e-002 -0.069928 permil + R(14C) HCO3- 8.92803e-015 0.75926 pmc + R(18O) CO3-2 1.99519e-003 -4.9897 permil + R(13C) CO3-2 1.11634e-002 -1.5049 permil + R(14C) CO3-2 8.90242e-015 0.75708 pmc + R(13C) CH4(aq) 1.10830e-002 -8.6942 permil + R(14C) CH4(aq) 8.77468e-015 0.74622 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.12016e-002 1.9106 permil + R(14C) Calcite 8.96343e-015 0.76227 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7226e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.5495e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.3275e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.499e-005 + [14C] 5.198e-017 5.183e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.666 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 6.577e-022 + CH4 6.577e-022 6.588e-022 -21.182 -21.181 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.215e-014 + H2 1.608e-014 1.610e-014 -13.794 -13.793 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.796 -64.796 0.001 + O[18O] 0.000e+000 0.000e+000 -67.195 -67.195 0.001 +[13C](-4) 7.289e-024 + [13C]H4 7.289e-024 7.301e-024 -23.137 -23.137 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 5.771e-036 + [14C]H4 5.771e-036 5.780e-036 -35.239 -35.238 0.001 +[14C](4) 5.198e-017 + H[14C]O3- 4.199e-017 3.842e-017 -16.377 -16.415 -0.039 + [14C]O2 8.741e-018 8.755e-018 -17.058 -17.058 0.001 + CaH[14C]O3+ 8.869e-019 8.137e-019 -18.052 -18.090 -0.037 + H[14C][18O]O2- 8.377e-020 7.665e-020 -19.077 -19.115 -0.039 + H[14C]O[18O]O- 8.377e-020 7.665e-020 -19.077 -19.115 -0.039 + H[14C]O2[18O]- 8.377e-020 7.665e-020 -19.077 -19.115 -0.039 + Ca[14C]O3 4.861e-020 4.869e-020 -19.313 -19.313 0.001 + [14C]O[18O] 3.635e-020 3.641e-020 -19.440 -19.439 0.001 + [14C]O3-2 2.492e-020 1.746e-020 -19.604 -19.758 -0.154 + CaH[14C]O2[18O]+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 + CaH[14C][18O]O2+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 + CaH[14C]O[18O]O+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 + Ca[14C]O2[18O] 2.910e-022 2.914e-022 -21.536 -21.535 0.001 + H[14C][18O]O[18O]- 1.671e-022 1.529e-022 -21.777 -21.816 -0.039 + H[14C]O[18O]2- 1.671e-022 1.529e-022 -21.777 -21.816 -0.039 + H[14C][18O]2O- 1.671e-022 1.529e-022 -21.777 -21.816 -0.039 + [14C]O2[18O]-2 1.491e-022 1.045e-022 -21.826 -21.981 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.195 -67.195 0.001 + [18O]2 0.000e+000 0.000e+000 -70.196 -70.196 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -20.28 -23.14 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.95 -22.46 -1.50 [14C][18O]2 + [14C]H4(g) -32.38 -35.24 -2.86 [14C]H4 + [14C]O2(g) -15.59 -17.06 -1.47 [14C]O2 + [14C]O[18O](g) -17.97 -19.76 -1.79 [14C]O[18O] + [18O]2(g) -67.91 -70.20 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.12 -13.96 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.27 -8.56 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.06 -5.86 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.95 -11.26 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -18.32 -21.18 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.64 -13.79 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.90 -64.80 -2.89 O2 + O[18O](g) -64.60 -67.50 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 66. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 65. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 66. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.9500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 4.06e-018 4.06e-018 8.12e-015 + Ca[14C]O2[18O](s) 2.50e-020 2.50e-020 5.00e-017 + Ca[14C]O[18O]2(s) 5.13e-023 5.13e-023 1.03e-019 + Ca[14C][18O]3(s) 3.51e-026 3.41e-026 7.02e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.988 permil + R(13C) 1.11630e-002 -1.5366 permil + R(14C) 8.20048e-015 0.69739 pmc + R(18O) H2O(l) 1.99519e-003 -4.9896 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(13C) CO2(aq) 1.10831e-002 -8.6816 permil + R(14C) CO2(aq) 8.08345e-015 0.68743 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9896 permil + R(13C) HCO3- 1.11796e-002 -0.057286 permil + R(14C) HCO3- 8.22471e-015 0.69945 pmc + R(18O) CO3-2 1.99519e-003 -4.9896 permil + R(13C) CO3-2 1.11635e-002 -1.4923 permil + R(14C) CO3-2 8.20112e-015 0.69744 pmc + R(13C) CH4(aq) 1.10831e-002 -8.6816 permil + R(14C) CH4(aq) 8.08345e-015 0.68743 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.12017e-002 1.9233 permil + R(14C) Calcite 8.25732e-015 0.70222 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5924e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.6645e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 4.789e-017 4.775e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.550 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 30 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 7.809e-023 + CH4 7.809e-023 7.822e-023 -22.107 -22.107 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.887e-014 + H2 9.437e-015 9.453e-015 -14.025 -14.024 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.334 -64.333 0.001 + O[18O] 0.000e+000 0.000e+000 -66.733 -66.732 0.001 +[13C](-4) 8.655e-025 + [13C]H4 8.655e-025 8.669e-025 -24.063 -24.062 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.257e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 6.312e-037 + [14C]H4 6.312e-037 6.323e-037 -36.200 -36.199 0.001 +[14C](4) 4.789e-017 + H[14C]O3- 3.868e-017 3.539e-017 -16.413 -16.451 -0.039 + [14C]O2 8.052e-018 8.065e-018 -17.094 -17.093 0.001 + CaH[14C]O3+ 8.171e-019 7.496e-019 -18.088 -18.125 -0.037 + H[14C][18O]O2- 7.717e-020 7.061e-020 -19.113 -19.151 -0.039 + H[14C]O[18O]O- 7.717e-020 7.061e-020 -19.113 -19.151 -0.039 + H[14C]O2[18O]- 7.717e-020 7.061e-020 -19.113 -19.151 -0.039 + Ca[14C]O3 4.478e-020 4.486e-020 -19.349 -19.348 0.001 + [14C]O[18O] 3.348e-020 3.354e-020 -19.475 -19.474 0.001 + [14C]O3-2 2.295e-020 1.609e-020 -19.639 -19.794 -0.154 + CaH[14C]O2[18O]+ 1.630e-021 1.496e-021 -20.788 -20.825 -0.037 + CaH[14C][18O]O2+ 1.630e-021 1.496e-021 -20.788 -20.825 -0.037 + CaH[14C]O[18O]O+ 1.630e-021 1.496e-021 -20.788 -20.825 -0.037 + Ca[14C]O2[18O] 2.680e-022 2.685e-022 -21.572 -21.571 0.001 + H[14C]O[18O]2- 1.540e-022 1.409e-022 -21.813 -21.851 -0.039 + H[14C][18O]2O- 1.540e-022 1.409e-022 -21.813 -21.851 -0.039 + H[14C][18O]O[18O]- 1.540e-022 1.409e-022 -21.813 -21.851 -0.039 + [14C]O2[18O]-2 1.374e-022 9.629e-023 -21.862 -22.016 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -66.733 -66.732 0.001 + [18O]2 0.000e+000 0.000e+000 -69.734 -69.733 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -21.20 -24.06 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.99 -22.49 -1.50 [14C][18O]2 + [14C]H4(g) -33.34 -36.20 -2.86 [14C]H4 + [14C]O2(g) -15.62 -17.09 -1.47 [14C]O2 + [14C]O[18O](g) -18.01 -19.79 -1.79 [14C]O[18O] + [18O]2(g) -67.44 -69.73 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.15 -14.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.30 -8.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.09 -5.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.99 -11.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -19.25 -22.11 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.87 -14.02 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.44 -64.33 -2.89 O2 + O[18O](g) -64.14 -67.03 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 67. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 66. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 67. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.0000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 3.74e-018 3.74e-018 7.48e-015 + Ca[14C]O2[18O](s) 2.30e-020 2.30e-020 4.60e-017 + Ca[14C]O[18O]2(s) 4.73e-023 4.73e-023 9.45e-020 + Ca[14C][18O]3(s) 3.23e-026 3.13e-026 6.47e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9879 permil + R(13C) 1.11632e-002 -1.525 permil + R(14C) 7.55448e-015 0.64245 pmc + R(18O) H2O(l) 1.99520e-003 -4.9894 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(18O) O2(aq) 1.99520e-003 -4.9894 permil + R(13C) CO2(aq) 1.10833e-002 -8.6701 permil + R(14C) CO2(aq) 7.44666e-015 0.63328 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9894 permil + R(13C) HCO3- 1.11797e-002 -0.045636 permil + R(14C) HCO3- 7.57680e-015 0.64435 pmc + R(18O) CO3-2 1.99520e-003 -4.9894 permil + R(13C) CO3-2 1.11636e-002 -1.4807 permil + R(14C) CO3-2 7.55507e-015 0.6425 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.12018e-002 1.9349 permil + R(14C) Calcite 7.60684e-015 0.6469 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2382e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.4907e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 4.411e-017 4.399e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.043 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 34 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.851 -122.850 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.230e-039 + H2 6.150e-040 6.160e-040 -39.211 -39.210 0.001 +O(0) 2.193e-014 + O2 1.092e-014 1.094e-014 -13.962 -13.961 0.001 + O[18O] 4.358e-017 4.365e-017 -16.361 -16.360 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.807 -124.806 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.979 -136.979 0.001 +[14C](4) 4.411e-017 + H[14C]O3- 3.563e-017 3.260e-017 -16.448 -16.487 -0.039 + [14C]O2 7.418e-018 7.430e-018 -17.130 -17.129 0.001 + CaH[14C]O3+ 7.527e-019 6.906e-019 -18.123 -18.161 -0.037 + H[14C][18O]O2- 7.109e-020 6.505e-020 -19.148 -19.187 -0.039 + H[14C]O[18O]O- 7.109e-020 6.505e-020 -19.148 -19.187 -0.039 + H[14C]O2[18O]- 7.109e-020 6.505e-020 -19.148 -19.187 -0.039 + Ca[14C]O3 4.125e-020 4.132e-020 -19.385 -19.384 0.001 + [14C]O[18O] 3.085e-020 3.090e-020 -19.511 -19.510 0.001 + [14C]O3-2 2.114e-020 1.482e-020 -19.675 -19.829 -0.154 + CaH[14C]O2[18O]+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 + CaH[14C][18O]O2+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 + CaH[14C]O[18O]O+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 + Ca[14C]O2[18O] 2.469e-022 2.473e-022 -21.607 -21.607 0.001 + H[14C][18O]2O- 1.418e-022 1.298e-022 -21.848 -21.887 -0.039 + H[14C][18O]O[18O]- 1.418e-022 1.298e-022 -21.848 -21.887 -0.039 + H[14C]O[18O]2- 1.418e-022 1.298e-022 -21.848 -21.887 -0.039 + [14C]O2[18O]-2 1.266e-022 8.871e-023 -21.898 -22.052 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 4.367e-017 + O[18O] 4.358e-017 4.365e-017 -16.361 -16.360 0.001 + [18O]2 4.348e-020 4.355e-020 -19.362 -19.361 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.95 -124.81 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.03 -22.53 -1.50 [14C][18O]2 + [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 + [14C]O2(g) -15.66 -17.13 -1.47 [14C]O2 + [14C]O[18O](g) -18.04 -19.83 -1.79 [14C]O[18O] + [18O]2(g) -17.07 -19.36 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.19 -14.03 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.34 -8.63 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.13 -5.93 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.02 -11.33 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.99 -122.85 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.06 -39.21 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.07 -13.96 -2.89 O2 + O[18O](g) -13.77 -16.66 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 68. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 67. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 68. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.0500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 3.44e-018 3.44e-018 6.89e-015 + Ca[14C]O2[18O](s) 2.12e-020 2.12e-020 4.24e-017 + Ca[14C]O[18O]2(s) 4.35e-023 4.35e-023 8.71e-020 + Ca[14C][18O]3(s) 2.98e-026 2.88e-026 5.96e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9878 permil + R(13C) 1.11633e-002 -1.5143 permil + R(14C) 6.95936e-015 0.59184 pmc + R(18O) H2O(l) 1.99520e-003 -4.9893 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10834e-002 -8.6594 permil + R(14C) CO2(aq) 6.86004e-015 0.58339 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9893 permil + R(13C) HCO3- 1.11798e-002 -0.034902 permil + R(14C) HCO3- 6.97992e-015 0.59359 pmc + R(18O) CO3-2 1.99520e-003 -4.9893 permil + R(13C) CO3-2 1.11638e-002 -1.4699 permil + R(14C) CO3-2 6.95991e-015 0.59189 pmc + R(13C) CH4(aq) 1.10834e-002 -8.6594 permil + R(14C) CH4(aq) 6.86004e-015 0.58339 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.12020e-002 1.9457 permil + R(14C) Calcite 7.00760e-015 0.59594 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6165e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.7208e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 4.064e-017 4.052e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.550 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 47 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 7.737e-023 + CH4 7.737e-023 7.750e-023 -22.111 -22.111 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.883e-014 + H2 9.415e-015 9.431e-015 -14.026 -14.025 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.332 -64.331 0.001 + O[18O] 0.000e+000 0.000e+000 -66.731 -66.730 0.001 +[13C](-4) 8.575e-025 + [13C]H4 8.575e-025 8.589e-025 -24.067 -24.066 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 5.308e-037 + [14C]H4 5.308e-037 5.316e-037 -36.275 -36.274 0.001 +[14C](4) 4.064e-017 + H[14C]O3- 3.282e-017 3.003e-017 -16.484 -16.522 -0.039 + [14C]O2 6.833e-018 6.845e-018 -17.165 -17.165 0.001 + CaH[14C]O3+ 6.934e-019 6.362e-019 -18.159 -18.196 -0.037 + H[14C][18O]O2- 6.549e-020 5.992e-020 -19.184 -19.222 -0.039 + H[14C]O[18O]O- 6.549e-020 5.992e-020 -19.184 -19.222 -0.039 + H[14C]O2[18O]- 6.549e-020 5.992e-020 -19.184 -19.222 -0.039 + Ca[14C]O3 3.800e-020 3.807e-020 -19.420 -19.419 0.001 + [14C]O[18O] 2.842e-020 2.846e-020 -19.546 -19.546 0.001 + [14C]O3-2 1.948e-020 1.365e-020 -19.710 -19.865 -0.154 + CaH[14C]O2[18O]+ 1.383e-021 1.269e-021 -20.859 -20.896 -0.037 + CaH[14C][18O]O2+ 1.383e-021 1.269e-021 -20.859 -20.896 -0.037 + CaH[14C]O[18O]O+ 1.383e-021 1.269e-021 -20.859 -20.896 -0.037 + Ca[14C]O2[18O] 2.275e-022 2.279e-022 -21.643 -21.642 0.001 + H[14C][18O]O[18O]- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 + H[14C]O[18O]2- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 + H[14C][18O]2O- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 + [14C]O2[18O]-2 1.166e-022 8.172e-023 -21.933 -22.088 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -66.731 -66.730 0.001 + [18O]2 0.000e+000 0.000e+000 -69.732 -69.731 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -21.21 -24.07 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.06 -22.56 -1.50 [14C][18O]2 + [14C]H4(g) -33.41 -36.27 -2.86 [14C]H4 + [14C]O2(g) -15.70 -17.16 -1.47 [14C]O2 + [14C]O[18O](g) -18.08 -19.86 -1.79 [14C]O[18O] + [18O]2(g) -67.44 -69.73 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.23 -14.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.37 -8.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.16 -5.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.06 -11.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -19.25 -22.11 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.88 -14.03 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.44 -64.33 -2.89 O2 + O[18O](g) -64.14 -67.03 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 69. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 68. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 69. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.1000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 3.17e-018 3.17e-018 6.34e-015 + Ca[14C]O2[18O](s) 1.95e-020 1.95e-020 3.91e-017 + Ca[14C]O[18O]2(s) 4.01e-023 4.01e-023 8.02e-020 + Ca[14C][18O]3(s) 2.74e-026 2.64e-026 5.49e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9876 permil + R(13C) 1.11634e-002 -1.5044 permil + R(14C) 6.41113e-015 0.54522 pmc + R(18O) H2O(l) 1.99520e-003 -4.9891 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10835e-002 -8.6496 permil + R(14C) CO2(aq) 6.31963e-015 0.53744 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9891 permil + R(13C) HCO3- 1.11799e-002 -0.02501 permil + R(14C) HCO3- 6.43007e-015 0.54683 pmc + R(18O) CO3-2 1.99520e-003 -4.9891 permil + R(13C) CO3-2 1.11639e-002 -1.4601 permil + R(14C) CO3-2 6.41163e-015 0.54526 pmc + R(13C) CH4(aq) 1.10835e-002 -8.6496 permil + R(14C) CH4(aq) 6.31963e-015 0.53744 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.12021e-002 1.9556 permil + R(14C) Calcite 6.45557e-015 0.549 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7796e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.3323e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.3291e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 3.744e-017 3.733e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.769 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.483e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 4.345e-021 + CH4 4.345e-021 4.352e-021 -20.362 -20.361 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.155e-014 + H2 2.578e-014 2.582e-014 -13.589 -13.588 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.206 -65.206 0.001 + O[18O] 0.000e+000 0.000e+000 -67.605 -67.605 0.001 +[13C](-4) 4.816e-023 + [13C]H4 4.816e-023 4.824e-023 -22.317 -22.317 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 2.746e-035 + [14C]H4 2.746e-035 2.751e-035 -34.561 -34.561 0.001 +[14C](4) 3.744e-017 + H[14C]O3- 3.024e-017 2.767e-017 -16.519 -16.558 -0.039 + [14C]O2 6.295e-018 6.305e-018 -17.201 -17.200 0.001 + CaH[14C]O3+ 6.388e-019 5.860e-019 -18.195 -18.232 -0.037 + H[14C][18O]O2- 6.033e-020 5.520e-020 -19.219 -19.258 -0.039 + H[14C]O[18O]O- 6.033e-020 5.520e-020 -19.219 -19.258 -0.039 + H[14C]O2[18O]- 6.033e-020 5.520e-020 -19.219 -19.258 -0.039 + Ca[14C]O3 3.501e-020 3.507e-020 -19.456 -19.455 0.001 + [14C]O[18O] 2.618e-020 2.622e-020 -19.582 -19.581 0.001 + [14C]O3-2 1.794e-020 1.258e-020 -19.746 -19.900 -0.154 + CaH[14C]O2[18O]+ 1.274e-021 1.169e-021 -20.895 -20.932 -0.037 + CaH[14C][18O]O2+ 1.274e-021 1.169e-021 -20.895 -20.932 -0.037 + CaH[14C]O[18O]O+ 1.274e-021 1.169e-021 -20.895 -20.932 -0.037 + Ca[14C]O2[18O] 2.096e-022 2.099e-022 -21.679 -21.678 0.001 + H[14C]O[18O]2- 1.204e-022 1.101e-022 -21.919 -21.958 -0.039 + H[14C][18O]2O- 1.204e-022 1.101e-022 -21.919 -21.958 -0.039 + H[14C][18O]O[18O]- 1.204e-022 1.101e-022 -21.919 -21.958 -0.039 + [14C]O2[18O]-2 1.074e-022 7.528e-023 -21.969 -22.123 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.605 -67.605 0.001 + [18O]2 0.000e+000 0.000e+000 -70.606 -70.606 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.46 -22.32 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.10 -22.60 -1.50 [14C][18O]2 + [14C]H4(g) -31.70 -34.56 -2.86 [14C]H4 + [14C]O2(g) -15.73 -17.20 -1.47 [14C]O2 + [14C]O[18O](g) -18.11 -19.90 -1.79 [14C]O[18O] + [18O]2(g) -68.32 -70.61 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.26 -14.11 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.41 -8.71 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.20 -6.01 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.10 -11.41 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.50 -20.36 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.44 -13.59 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.31 -65.21 -2.89 O2 + O[18O](g) -65.01 -67.91 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 70. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 69. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 70. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.1500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.92e-018 2.92e-018 5.85e-015 + Ca[14C]O2[18O](s) 1.80e-020 1.80e-020 3.60e-017 + Ca[14C]O[18O]2(s) 3.69e-023 3.69e-023 7.39e-020 + Ca[14C][18O]3(s) 2.53e-026 2.43e-026 5.06e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9875 permil + R(13C) 1.11635e-002 -1.4953 permil + R(14C) 5.90608e-015 0.50227 pmc + R(18O) H2O(l) 1.99520e-003 -4.989 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10836e-002 -8.6406 permil + R(14C) CO2(aq) 5.82180e-015 0.4951 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.989 permil + R(13C) HCO3- 1.11800e-002 -0.015895 permil + R(14C) HCO3- 5.92353e-015 0.50375 pmc + R(18O) CO3-2 1.99520e-003 -4.989 permil + R(13C) CO3-2 1.11640e-002 -1.451 permil + R(14C) CO3-2 5.90655e-015 0.50231 pmc + R(13C) CH4(aq) 1.10836e-002 -8.6406 permil + R(14C) CH4(aq) 5.82180e-015 0.4951 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.12022e-002 1.9647 permil + R(14C) Calcite 5.94702e-015 0.50575 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7339e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 3.449e-017 3.439e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.717 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.487e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 20 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.677e-021 + CH4 1.677e-021 1.680e-021 -20.775 -20.775 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.063e-014 + H2 2.032e-014 2.035e-014 -13.692 -13.691 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.000 -64.999 0.001 + O[18O] 0.000e+000 0.000e+000 -67.399 -67.398 0.001 +[13C](-4) 1.859e-023 + [13C]H4 1.859e-023 1.862e-023 -22.731 -22.730 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 9.765e-036 + [14C]H4 9.765e-036 9.781e-036 -35.010 -35.010 0.001 +[14C](4) 3.449e-017 + H[14C]O3- 2.786e-017 2.549e-017 -16.555 -16.594 -0.039 + [14C]O2 5.799e-018 5.809e-018 -17.237 -17.236 0.001 + CaH[14C]O3+ 5.885e-019 5.399e-019 -18.230 -18.268 -0.037 + H[14C][18O]O2- 5.558e-020 5.086e-020 -19.255 -19.294 -0.039 + H[14C]O[18O]O- 5.558e-020 5.086e-020 -19.255 -19.294 -0.039 + H[14C]O2[18O]- 5.558e-020 5.086e-020 -19.255 -19.294 -0.039 + Ca[14C]O3 3.225e-020 3.231e-020 -19.491 -19.491 0.001 + [14C]O[18O] 2.411e-020 2.415e-020 -19.618 -19.617 0.001 + [14C]O3-2 1.653e-020 1.159e-020 -19.782 -19.936 -0.154 + CaH[14C]O2[18O]+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 + CaH[14C][18O]O2+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 + CaH[14C]O[18O]O+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 + Ca[14C]O2[18O] 1.931e-022 1.934e-022 -21.714 -21.714 0.001 + H[14C][18O]2O- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 + H[14C][18O]O[18O]- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 + H[14C]O[18O]2- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 + [14C]O2[18O]-2 9.895e-023 6.935e-023 -22.005 -22.159 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.399 -67.398 0.001 + [18O]2 0.000e+000 0.000e+000 -70.400 -70.399 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.87 -22.73 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.13 -22.64 -1.50 [14C][18O]2 + [14C]H4(g) -32.15 -35.01 -2.86 [14C]H4 + [14C]O2(g) -15.77 -17.24 -1.47 [14C]O2 + [14C]O[18O](g) -18.15 -19.94 -1.79 [14C]O[18O] + [18O]2(g) -68.11 -70.40 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.30 -14.14 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.44 -8.74 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.23 -6.04 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.13 -11.44 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.91 -20.77 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.54 -13.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.11 -65.00 -2.89 O2 + O[18O](g) -64.81 -67.70 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 71. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 70. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 71. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.2000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.69e-018 2.69e-018 5.38e-015 + Ca[14C]O2[18O](s) 1.66e-020 1.66e-020 3.32e-017 + Ca[14C]O[18O]2(s) 3.40e-023 3.40e-023 6.81e-020 + Ca[14C][18O]3(s) 2.33e-026 2.23e-026 4.66e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9873 permil + R(13C) 1.11636e-002 -1.4869 permil + R(14C) 5.44082e-015 0.4627 pmc + R(18O) H2O(l) 1.99520e-003 -4.9889 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10837e-002 -8.6323 permil + R(14C) CO2(aq) 5.36318e-015 0.4561 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9889 permil + R(13C) HCO3- 1.11801e-002 -0.0074958 permil + R(14C) HCO3- 5.45690e-015 0.46407 pmc + R(18O) CO3-2 1.99520e-003 -4.9889 permil + R(13C) CO3-2 1.11641e-002 -1.4426 permil + R(14C) CO3-2 5.44125e-015 0.46274 pmc + R(13C) CH4(aq) 1.10837e-002 -8.6323 permil + R(14C) CH4(aq) 5.36318e-015 0.4561 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.12023e-002 1.9731 permil + R(14C) Calcite 5.47854e-015 0.46591 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6246e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.9952e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2434e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 3.177e-017 3.168e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.643 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.487e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 4.280e-022 + CH4 4.280e-022 4.287e-022 -21.369 -21.368 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.888e-014 + H2 1.444e-014 1.446e-014 -13.840 -13.840 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.703 -64.702 0.001 + O[18O] 0.000e+000 0.000e+000 -67.102 -67.101 0.001 +[13C](-4) 4.744e-024 + [13C]H4 4.744e-024 4.752e-024 -23.324 -23.323 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 2.296e-036 + [14C]H4 2.296e-036 2.299e-036 -35.639 -35.638 0.001 +[14C](4) 3.177e-017 + H[14C]O3- 2.566e-017 2.348e-017 -16.591 -16.629 -0.039 + [14C]O2 5.342e-018 5.351e-018 -17.272 -17.272 0.001 + CaH[14C]O3+ 5.421e-019 4.973e-019 -18.266 -18.303 -0.037 + H[14C][18O]O2- 5.120e-020 4.685e-020 -19.291 -19.329 -0.039 + H[14C]O[18O]O- 5.120e-020 4.685e-020 -19.291 -19.329 -0.039 + H[14C]O2[18O]- 5.120e-020 4.685e-020 -19.291 -19.329 -0.039 + Ca[14C]O3 2.971e-020 2.976e-020 -19.527 -19.526 0.001 + [14C]O[18O] 2.222e-020 2.225e-020 -19.653 -19.653 0.001 + [14C]O3-2 1.523e-020 1.067e-020 -19.817 -19.972 -0.154 + CaH[14C]O2[18O]+ 1.082e-021 9.923e-022 -20.966 -21.003 -0.037 + CaH[14C][18O]O2+ 1.082e-021 9.923e-022 -20.966 -21.003 -0.037 + CaH[14C]O[18O]O+ 1.082e-021 9.923e-022 -20.966 -21.003 -0.037 + Ca[14C]O2[18O] 1.778e-022 1.781e-022 -21.750 -21.749 0.001 + H[14C][18O]O[18O]- 1.022e-022 9.347e-023 -21.991 -22.029 -0.039 + H[14C]O[18O]2- 1.022e-022 9.347e-023 -21.991 -22.029 -0.039 + H[14C][18O]2O- 1.022e-022 9.347e-023 -21.991 -22.029 -0.039 + [14C]O2[18O]-2 9.115e-023 6.389e-023 -22.040 -22.195 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.102 -67.101 0.001 + [18O]2 0.000e+000 0.000e+000 -70.103 -70.102 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -20.46 -23.32 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.17 -22.67 -1.50 [14C][18O]2 + [14C]H4(g) -32.78 -35.64 -2.86 [14C]H4 + [14C]O2(g) -15.80 -17.27 -1.47 [14C]O2 + [14C]O[18O](g) -18.18 -19.97 -1.79 [14C]O[18O] + [18O]2(g) -67.81 -70.10 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.33 -14.18 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.48 -8.78 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.27 -6.08 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.17 -11.48 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -18.51 -21.37 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.69 -13.84 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.81 -64.70 -2.89 O2 + O[18O](g) -64.51 -67.40 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 72. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 71. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 72. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.2500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.48e-018 2.48e-018 4.96e-015 + Ca[14C]O2[18O](s) 1.53e-020 1.53e-020 3.05e-017 + Ca[14C]O[18O]2(s) 3.14e-023 3.13e-023 6.27e-020 + Ca[14C][18O]3(s) 2.15e-026 2.05e-026 4.29e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9872 permil + R(13C) 1.11637e-002 -1.4792 permil + R(14C) 5.01222e-015 0.42625 pmc + R(18O) H2O(l) 1.99520e-003 -4.9887 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10838e-002 -8.6246 permil + R(14C) CO2(aq) 4.94069e-015 0.42017 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9887 permil + R(13C) HCO3- 1.11802e-002 0.00024387 permil + R(14C) HCO3- 5.02703e-015 0.42751 pmc + R(18O) CO3-2 1.99520e-003 -4.9887 permil + R(13C) CO3-2 1.11642e-002 -1.4348 permil + R(14C) CO3-2 5.01261e-015 0.42628 pmc + R(13C) CH4(aq) 1.10838e-002 -8.6246 permil + R(14C) CH4(aq) 4.94069e-015 0.42017 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.12023e-002 1.9809 permil + R(14C) Calcite 5.04696e-015 0.4292 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.9936e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6296e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.2149e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.5321e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 2.927e-017 2.918e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.819 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.487e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.105e-020 + CH4 1.105e-020 1.107e-020 -19.956 -19.956 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.511e-014 + H2 3.255e-014 3.261e-014 -13.487 -13.487 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.409 -65.408 0.001 + O[18O] 0.000e+000 0.000e+000 -67.808 -67.807 0.001 +[13C](-4) 1.225e-022 + [13C]H4 1.225e-022 1.227e-022 -21.912 -21.911 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 5.462e-035 + [14C]H4 5.462e-035 5.471e-035 -34.263 -34.262 0.001 +[14C](4) 2.927e-017 + H[14C]O3- 2.364e-017 2.163e-017 -16.626 -16.665 -0.039 + [14C]O2 4.921e-018 4.930e-018 -17.308 -17.307 0.001 + CaH[14C]O3+ 4.994e-019 4.582e-019 -18.302 -18.339 -0.037 + H[14C][18O]O2- 4.717e-020 4.316e-020 -19.326 -19.365 -0.039 + H[14C]O[18O]O- 4.717e-020 4.316e-020 -19.326 -19.365 -0.039 + H[14C]O2[18O]- 4.717e-020 4.316e-020 -19.326 -19.365 -0.039 + Ca[14C]O3 2.737e-020 2.742e-020 -19.563 -19.562 0.001 + [14C]O[18O] 2.046e-020 2.050e-020 -19.689 -19.688 0.001 + [14C]O3-2 1.403e-020 9.833e-021 -19.853 -20.007 -0.154 + CaH[14C]O2[18O]+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 + CaH[14C][18O]O2+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 + CaH[14C]O[18O]O+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 + Ca[14C]O2[18O] 1.638e-022 1.641e-022 -21.786 -21.785 0.001 + H[14C]O[18O]2- 9.411e-023 8.611e-023 -22.026 -22.065 -0.039 + H[14C][18O]2O- 9.411e-023 8.611e-023 -22.026 -22.065 -0.039 + H[14C][18O]O[18O]- 9.411e-023 8.611e-023 -22.026 -22.065 -0.039 + [14C]O2[18O]-2 8.397e-023 5.886e-023 -22.076 -22.230 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.808 -67.807 0.001 + [18O]2 0.000e+000 0.000e+000 -70.809 -70.808 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.05 -21.91 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.20 -22.71 -1.50 [14C][18O]2 + [14C]H4(g) -31.40 -34.26 -2.86 [14C]H4 + [14C]O2(g) -15.84 -17.31 -1.47 [14C]O2 + [14C]O[18O](g) -18.22 -20.01 -1.79 [14C]O[18O] + [18O]2(g) -68.52 -70.81 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.37 -14.21 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.52 -8.81 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.30 -6.11 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.20 -11.51 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.10 -19.96 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.34 -13.49 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.52 -65.41 -2.89 O2 + O[18O](g) -65.22 -68.11 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 73. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 72. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 73. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.3000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.28e-018 2.28e-018 4.57e-015 + Ca[14C]O2[18O](s) 1.41e-020 1.41e-020 2.81e-017 + Ca[14C]O[18O]2(s) 2.89e-023 2.89e-023 5.78e-020 + Ca[14C][18O]3(s) 1.98e-026 1.88e-026 3.95e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9871 permil + R(13C) 1.11637e-002 -1.472 permil + R(14C) 4.61737e-015 0.39267 pmc + R(18O) H2O(l) 1.99520e-003 -4.9886 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10839e-002 -8.6175 permil + R(14C) CO2(aq) 4.55148e-015 0.38707 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9886 permil + R(13C) HCO3- 1.11803e-002 0.0073758 permil + R(14C) HCO3- 4.63101e-015 0.39383 pmc + R(18O) CO3-2 1.99520e-003 -4.9886 permil + R(13C) CO3-2 1.11642e-002 -1.4277 permil + R(14C) CO3-2 4.61773e-015 0.3927 pmc + R(13C) CH4(aq) 1.10839e-002 -8.6175 permil + R(14C) CH4(aq) 4.55148e-015 0.38707 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.12024e-002 1.988 permil + R(14C) Calcite 4.64938e-015 0.39539 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6044e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 2.696e-017 2.688e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.505 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.487e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 40 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 3.362e-023 + CH4 3.362e-023 3.367e-023 -22.473 -22.473 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.529e-014 + H2 7.644e-015 7.657e-015 -14.117 -14.116 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.151 -64.150 0.001 + O[18O] 0.000e+000 0.000e+000 -66.550 -66.549 0.001 +[13C](-4) 3.726e-025 + [13C]H4 3.726e-025 3.732e-025 -24.429 -24.428 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 1.530e-037 + [14C]H4 1.530e-037 1.533e-037 -36.815 -36.815 0.001 +[14C](4) 2.696e-017 + H[14C]O3- 2.178e-017 1.993e-017 -16.662 -16.701 -0.039 + [14C]O2 4.534e-018 4.541e-018 -17.344 -17.343 0.001 + CaH[14C]O3+ 4.601e-019 4.221e-019 -18.337 -18.375 -0.037 + H[14C][18O]O2- 4.345e-020 3.976e-020 -19.362 -19.401 -0.039 + H[14C]O[18O]O- 4.345e-020 3.976e-020 -19.362 -19.401 -0.039 + H[14C]O2[18O]- 4.345e-020 3.976e-020 -19.362 -19.401 -0.039 + Ca[14C]O3 2.522e-020 2.526e-020 -19.598 -19.598 0.001 + [14C]O[18O] 1.885e-020 1.888e-020 -19.725 -19.724 0.001 + [14C]O3-2 1.292e-020 9.058e-021 -19.889 -20.043 -0.154 + CaH[14C]O2[18O]+ 9.179e-022 8.421e-022 -21.037 -21.075 -0.037 + CaH[14C][18O]O2+ 9.179e-022 8.421e-022 -21.037 -21.075 -0.037 + CaH[14C]O[18O]O+ 9.179e-022 8.421e-022 -21.037 -21.075 -0.037 + Ca[14C]O2[18O] 1.509e-022 1.512e-022 -21.821 -21.821 0.001 + H[14C][18O]2O- 8.670e-023 7.933e-023 -22.062 -22.101 -0.039 + H[14C][18O]O[18O]- 8.670e-023 7.933e-023 -22.062 -22.101 -0.039 + H[14C]O[18O]2- 8.670e-023 7.933e-023 -22.062 -22.101 -0.039 + [14C]O2[18O]-2 7.736e-023 5.422e-023 -22.112 -22.266 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -66.550 -66.549 0.001 + [18O]2 0.000e+000 0.000e+000 -69.551 -69.550 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -21.57 -24.43 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.24 -22.74 -1.50 [14C][18O]2 + [14C]H4(g) -33.95 -36.81 -2.86 [14C]H4 + [14C]O2(g) -15.87 -17.34 -1.47 [14C]O2 + [14C]O[18O](g) -18.26 -20.04 -1.79 [14C]O[18O] + [18O]2(g) -67.26 -69.55 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.40 -14.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.55 -8.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.34 -6.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.24 -11.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -19.61 -22.47 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.97 -14.12 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.26 -64.15 -2.89 O2 + O[18O](g) -63.96 -66.85 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 74. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 73. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 74. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.3500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.10e-018 2.10e-018 4.21e-015 + Ca[14C]O2[18O](s) 1.30e-020 1.30e-020 2.59e-017 + Ca[14C]O[18O]2(s) 2.66e-023 2.66e-023 5.32e-020 + Ca[14C][18O]3(s) 1.82e-026 1.72e-026 3.64e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9869 permil + R(13C) 1.11638e-002 -1.4655 permil + R(14C) 4.25363e-015 0.36174 pmc + R(18O) H2O(l) 1.99520e-003 -4.9884 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(18O) O2(aq) 1.99520e-003 -4.9884 permil + R(13C) CO2(aq) 1.10839e-002 -8.611 permil + R(14C) CO2(aq) 4.19293e-015 0.35658 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9884 permil + R(13C) HCO3- 1.11804e-002 0.013948 permil + R(14C) HCO3- 4.26620e-015 0.36281 pmc + R(18O) CO3-2 1.99520e-003 -4.9884 permil + R(13C) CO3-2 1.11643e-002 -1.4212 permil + R(14C) CO3-2 4.25396e-015 0.36177 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.12025e-002 1.9946 permil + R(14C) Calcite 4.28312e-015 0.36425 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2251e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6411e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 2.484e-017 2.477e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.004 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.487e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.541 -122.540 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.471e-039 + H2 7.354e-040 7.366e-040 -39.133 -39.133 0.001 +O(0) 1.534e-014 + O2 7.639e-015 7.652e-015 -14.117 -14.116 0.001 + O[18O] 3.048e-017 3.053e-017 -16.516 -16.515 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.496 -124.495 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.918 -136.917 0.001 +[14C](4) 2.484e-017 + H[14C]O3- 2.006e-017 1.836e-017 -16.698 -16.736 -0.039 + [14C]O2 4.177e-018 4.183e-018 -17.379 -17.378 0.001 + CaH[14C]O3+ 4.238e-019 3.888e-019 -18.373 -18.410 -0.037 + H[14C][18O]O2- 4.003e-020 3.663e-020 -19.398 -19.436 -0.039 + H[14C]O[18O]O- 4.003e-020 3.663e-020 -19.398 -19.436 -0.039 + H[14C]O2[18O]- 4.003e-020 3.663e-020 -19.398 -19.436 -0.039 + Ca[14C]O3 2.323e-020 2.327e-020 -19.634 -19.633 0.001 + [14C]O[18O] 1.737e-020 1.740e-020 -19.760 -19.760 0.001 + [14C]O3-2 1.191e-020 8.345e-021 -19.924 -20.079 -0.154 + CaH[14C]O2[18O]+ 8.456e-022 7.758e-022 -21.073 -21.110 -0.037 + CaH[14C][18O]O2+ 8.456e-022 7.758e-022 -21.073 -21.110 -0.037 + CaH[14C]O[18O]O+ 8.456e-022 7.758e-022 -21.073 -21.110 -0.037 + Ca[14C]O2[18O] 1.390e-022 1.393e-022 -21.857 -21.856 0.001 + H[14C][18O]O[18O]- 7.987e-023 7.308e-023 -22.098 -22.136 -0.039 + H[14C]O[18O]2- 7.987e-023 7.308e-023 -22.098 -22.136 -0.039 + H[14C][18O]2O- 7.987e-023 7.308e-023 -22.098 -22.136 -0.039 + [14C]O2[18O]-2 7.126e-023 4.995e-023 -22.147 -22.301 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 3.054e-017 + O[18O] 3.048e-017 3.053e-017 -16.516 -16.515 0.001 + [18O]2 3.041e-020 3.046e-020 -19.517 -19.516 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.64 -124.50 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.27 -22.78 -1.50 [14C][18O]2 + [14C]H4(g) -134.06 -136.92 -2.86 [14C]H4 + [14C]O2(g) -15.91 -17.38 -1.47 [14C]O2 + [14C]O[18O](g) -18.29 -20.08 -1.79 [14C]O[18O] + [18O]2(g) -17.23 -19.52 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.44 -14.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.59 -8.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.38 -6.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.68 -122.54 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.98 -39.13 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.22 -14.12 -2.89 O2 + O[18O](g) -13.92 -16.82 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 75. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 74. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 75. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.4000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.94e-018 1.94e-018 3.88e-015 + Ca[14C]O2[18O](s) 1.19e-020 1.19e-020 2.39e-017 + Ca[14C]O[18O]2(s) 2.45e-023 2.45e-023 4.90e-020 + Ca[14C][18O]3(s) 1.68e-026 1.58e-026 3.35e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9868 permil + R(13C) 1.11639e-002 -1.4594 permil + R(14C) 3.91855e-015 0.33324 pmc + R(18O) H2O(l) 1.99520e-003 -4.9883 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(18O) O2(aq) 1.99520e-003 -4.9883 permil + R(13C) CO2(aq) 1.10840e-002 -8.605 permil + R(14C) CO2(aq) 3.86262e-015 0.32849 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9883 permil + R(13C) HCO3- 1.11804e-002 0.020004 permil + R(14C) HCO3- 3.93012e-015 0.33423 pmc + R(18O) CO3-2 1.99520e-003 -4.9883 permil + R(13C) CO3-2 1.11644e-002 -1.4151 permil + R(14C) CO3-2 3.91885e-015 0.33327 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.12026e-002 2.0007 permil + R(14C) Calcite 3.94571e-015 0.33555 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2478e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7065e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 2.288e-017 2.282e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 10.810 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.487e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 35 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.988 -120.987 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.596e-039 + H2 1.798e-039 1.801e-039 -38.745 -38.745 0.001 +O(0) 2.567e-015 + O2 1.278e-015 1.280e-015 -14.893 -14.893 0.001 + O[18O] 5.100e-018 5.109e-018 -17.292 -17.292 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -122.943 -122.942 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.401 -135.400 0.001 +[14C](4) 2.288e-017 + H[14C]O3- 1.848e-017 1.691e-017 -16.733 -16.772 -0.039 + [14C]O2 3.848e-018 3.854e-018 -17.415 -17.414 0.001 + CaH[14C]O3+ 3.904e-019 3.582e-019 -18.408 -18.446 -0.037 + H[14C][18O]O2- 3.688e-020 3.374e-020 -19.433 -19.472 -0.039 + H[14C]O[18O]O- 3.688e-020 3.374e-020 -19.433 -19.472 -0.039 + H[14C]O2[18O]- 3.688e-020 3.374e-020 -19.433 -19.472 -0.039 + Ca[14C]O3 2.140e-020 2.143e-020 -19.670 -19.669 0.001 + [14C]O[18O] 1.600e-020 1.603e-020 -19.796 -19.795 0.001 + [14C]O3-2 1.097e-020 7.687e-021 -19.960 -20.114 -0.154 + CaH[14C]O2[18O]+ 7.790e-022 7.147e-022 -21.108 -21.146 -0.037 + CaH[14C][18O]O2+ 7.790e-022 7.147e-022 -21.108 -21.146 -0.037 + CaH[14C]O[18O]O+ 7.790e-022 7.147e-022 -21.108 -21.146 -0.037 + Ca[14C]O2[18O] 1.281e-022 1.283e-022 -21.893 -21.892 0.001 + H[14C]O[18O]2- 7.358e-023 6.732e-023 -22.133 -22.172 -0.039 + H[14C][18O]2O- 7.358e-023 6.732e-023 -22.133 -22.172 -0.039 + H[14C][18O]O[18O]- 7.358e-023 6.732e-023 -22.133 -22.172 -0.039 + [14C]O2[18O]-2 6.565e-023 4.601e-023 -22.183 -22.337 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 5.111e-018 + O[18O] 5.100e-018 5.109e-018 -17.292 -17.292 0.001 + [18O]2 5.088e-021 5.096e-021 -20.293 -20.293 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -120.08 -122.94 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.31 -22.81 -1.50 [14C][18O]2 + [14C]H4(g) -132.54 -135.40 -2.86 [14C]H4 + [14C]O2(g) -15.95 -17.41 -1.47 [14C]O2 + [14C]O[18O](g) -18.33 -20.11 -1.79 [14C]O[18O] + [18O]2(g) -18.00 -20.29 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.47 -14.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.62 -8.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.41 -6.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.31 -11.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -118.13 -120.99 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.59 -38.74 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -12.00 -14.89 -2.89 O2 + O[18O](g) -14.70 -17.59 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 76. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 75. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 76. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.4500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.79e-018 1.79e-018 3.57e-015 + Ca[14C]O2[18O](s) 1.10e-020 1.10e-020 2.20e-017 + Ca[14C]O[18O]2(s) 2.26e-023 2.26e-023 4.52e-020 + Ca[14C][18O]3(s) 1.54e-026 1.44e-026 3.09e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9867 permil + R(13C) 1.11639e-002 -1.4539 permil + R(14C) 3.60986e-015 0.30699 pmc + R(18O) H2O(l) 1.99520e-003 -4.9882 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(18O) O2(aq) 1.99520e-003 -4.9882 permil + R(13C) CO2(aq) 1.10841e-002 -8.5995 permil + R(14C) CO2(aq) 3.55834e-015 0.30261 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9882 permil + R(13C) HCO3- 1.11805e-002 0.025584 permil + R(14C) HCO3- 3.62052e-015 0.3079 pmc + R(18O) CO3-2 1.99520e-003 -4.9882 permil + R(13C) CO3-2 1.11644e-002 -1.4095 permil + R(14C) CO3-2 3.61014e-015 0.30701 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.12026e-002 2.0063 permil + R(14C) Calcite 3.63488e-015 0.30912 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2451e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6926e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 2.108e-017 2.102e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 10.914 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.487e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 31 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -121.823 -121.823 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.223e-039 + H2 1.111e-039 1.113e-039 -38.954 -38.953 0.001 +O(0) 6.716e-015 + O2 3.345e-015 3.350e-015 -14.476 -14.475 0.001 + O[18O] 1.335e-017 1.337e-017 -16.875 -16.874 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -123.779 -123.778 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.272 -136.271 0.001 +[14C](4) 2.108e-017 + H[14C]O3- 1.703e-017 1.558e-017 -16.769 -16.807 -0.039 + [14C]O2 3.544e-018 3.550e-018 -17.450 -17.450 0.001 + CaH[14C]O3+ 3.597e-019 3.300e-019 -18.444 -18.482 -0.037 + H[14C][18O]O2- 3.397e-020 3.108e-020 -19.469 -19.507 -0.039 + H[14C]O[18O]O- 3.397e-020 3.108e-020 -19.469 -19.507 -0.039 + H[14C]O2[18O]- 3.397e-020 3.108e-020 -19.469 -19.507 -0.039 + Ca[14C]O3 1.971e-020 1.975e-020 -19.705 -19.705 0.001 + [14C]O[18O] 1.474e-020 1.476e-020 -19.832 -19.831 0.001 + [14C]O3-2 1.010e-020 7.082e-021 -19.996 -20.150 -0.154 + CaH[14C]O2[18O]+ 7.176e-022 6.584e-022 -21.144 -21.182 -0.037 + CaH[14C][18O]O2+ 7.176e-022 6.584e-022 -21.144 -21.182 -0.037 + CaH[14C]O[18O]O+ 7.176e-022 6.584e-022 -21.144 -21.182 -0.037 + Ca[14C]O2[18O] 1.180e-022 1.182e-022 -21.928 -21.927 0.001 + H[14C][18O]2O- 6.778e-023 6.202e-023 -22.169 -22.207 -0.039 + H[14C][18O]O[18O]- 6.778e-023 6.202e-023 -22.169 -22.207 -0.039 + H[14C]O[18O]2- 6.778e-023 6.202e-023 -22.169 -22.207 -0.039 + [14C]O2[18O]-2 6.048e-023 4.239e-023 -22.218 -22.373 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 1.337e-017 + O[18O] 1.335e-017 1.337e-017 -16.875 -16.874 0.001 + [18O]2 1.331e-020 1.334e-020 -19.876 -19.875 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -120.92 -123.78 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.35 -22.85 -1.50 [14C][18O]2 + [14C]H4(g) -133.41 -136.27 -2.86 [14C]H4 + [14C]O2(g) -15.98 -17.45 -1.47 [14C]O2 + [14C]O[18O](g) -18.36 -20.15 -1.79 [14C]O[18O] + [18O]2(g) -17.58 -19.87 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.51 -14.36 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.66 -8.96 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.45 -6.26 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.35 -11.66 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -118.96 -121.82 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.80 -38.95 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.58 -14.47 -2.89 O2 + O[18O](g) -14.28 -17.17 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 77. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 76. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 77. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.5000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.65e-018 1.65e-018 3.29e-015 + Ca[14C]O2[18O](s) 1.01e-020 1.01e-020 2.03e-017 + Ca[14C]O[18O]2(s) 2.08e-023 2.08e-023 4.16e-020 + Ca[14C][18O]3(s) 1.42e-026 1.32e-026 2.85e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9865 permil + R(13C) 1.11640e-002 -1.4487 permil + R(14C) 3.32549e-015 0.28281 pmc + R(18O) H2O(l) 1.99520e-003 -4.988 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(18O) O2(aq) 1.99520e-003 -4.988 permil + R(13C) CO2(aq) 1.10841e-002 -8.5944 permil + R(14C) CO2(aq) 3.27803e-015 0.27877 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.988 permil + R(13C) HCO3- 1.11805e-002 0.030726 permil + R(14C) HCO3- 3.33531e-015 0.28364 pmc + R(18O) CO3-2 1.99520e-003 -4.988 permil + R(13C) CO3-2 1.11645e-002 -1.4044 permil + R(14C) CO3-2 3.32575e-015 0.28283 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.12027e-002 2.0114 permil + R(14C) Calcite 3.34854e-015 0.28477 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2795e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7052e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 1.942e-017 1.936e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.011 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.487e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.601 -122.600 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.421e-039 + H2 7.103e-040 7.115e-040 -39.149 -39.148 0.001 +O(0) 1.644e-014 + O2 8.189e-015 8.202e-015 -14.087 -14.086 0.001 + O[18O] 3.268e-017 3.273e-017 -16.486 -16.485 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.556 -124.556 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.085 -137.085 0.001 +[14C](4) 1.942e-017 + H[14C]O3- 1.569e-017 1.435e-017 -16.805 -16.843 -0.039 + [14C]O2 3.265e-018 3.271e-018 -17.486 -17.485 0.001 + CaH[14C]O3+ 3.313e-019 3.040e-019 -18.480 -18.517 -0.037 + H[14C][18O]O2- 3.129e-020 2.863e-020 -19.505 -19.543 -0.039 + H[14C]O[18O]O- 3.129e-020 2.863e-020 -19.505 -19.543 -0.039 + H[14C]O2[18O]- 3.129e-020 2.863e-020 -19.505 -19.543 -0.039 + Ca[14C]O3 1.816e-020 1.819e-020 -19.741 -19.740 0.001 + [14C]O[18O] 1.358e-020 1.360e-020 -19.867 -19.866 0.001 + [14C]O3-2 9.308e-021 6.524e-021 -20.031 -20.185 -0.154 + CaH[14C]O2[18O]+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 + CaH[14C][18O]O2+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 + CaH[14C]O[18O]O+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 + Ca[14C]O2[18O] 1.087e-022 1.089e-022 -21.964 -21.963 0.001 + H[14C][18O]O[18O]- 6.244e-023 5.713e-023 -22.205 -22.243 -0.039 + H[14C]O[18O]2- 6.244e-023 5.713e-023 -22.205 -22.243 -0.039 + H[14C][18O]2O- 6.244e-023 5.713e-023 -22.205 -22.243 -0.039 + [14C]O2[18O]-2 5.571e-023 3.905e-023 -22.254 -22.408 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 3.274e-017 + O[18O] 3.268e-017 3.273e-017 -16.486 -16.485 0.001 + [18O]2 3.260e-020 3.265e-020 -19.487 -19.486 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.70 -124.56 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.38 -22.89 -1.50 [14C][18O]2 + [14C]H4(g) -134.22 -137.08 -2.86 [14C]H4 + [14C]O2(g) -16.02 -17.49 -1.47 [14C]O2 + [14C]O[18O](g) -18.40 -20.19 -1.79 [14C]O[18O] + [18O]2(g) -17.20 -19.49 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.55 -14.39 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.69 -8.99 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.48 -6.29 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.38 -11.69 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.74 -122.60 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.00 -39.15 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.19 -14.09 -2.89 O2 + O[18O](g) -13.89 -16.79 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 78. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 77. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 78. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.5500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.52e-018 1.52e-018 3.03e-015 + Ca[14C]O2[18O](s) 9.34e-021 9.34e-021 1.87e-017 + Ca[14C]O[18O]2(s) 1.92e-023 1.92e-023 3.83e-020 + Ca[14C][18O]3(s) 1.31e-026 1.21e-026 2.62e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9864 permil + R(13C) 1.11641e-002 -1.444 permil + R(14C) 3.06352e-015 0.26053 pmc + R(18O) H2O(l) 1.99520e-003 -4.9879 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(18O) O2(aq) 1.99520e-003 -4.9879 permil + R(13C) CO2(aq) 1.10842e-002 -8.5897 permil + R(14C) CO2(aq) 3.01980e-015 0.25681 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9879 permil + R(13C) HCO3- 1.11806e-002 0.035464 permil + R(14C) HCO3- 3.07257e-015 0.2613 pmc + R(18O) CO3-2 1.99520e-003 -4.9879 permil + R(13C) CO3-2 1.11646e-002 -1.3997 permil + R(14C) CO3-2 3.06376e-015 0.26055 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.12027e-002 2.0162 permil + R(14C) Calcite 3.08475e-015 0.26233 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2551e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.648e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 1.789e-017 1.784e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.035 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.486e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.793 -122.792 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.272e-039 + H2 6.361e-040 6.372e-040 -39.196 -39.196 0.001 +O(0) 2.050e-014 + O2 1.021e-014 1.023e-014 -13.991 -13.990 0.001 + O[18O] 4.074e-017 4.080e-017 -16.390 -16.389 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.748 -124.747 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.313 -137.312 0.001 +[14C](4) 1.789e-017 + H[14C]O3- 1.445e-017 1.322e-017 -16.840 -16.879 -0.039 + [14C]O2 3.008e-018 3.013e-018 -17.522 -17.521 0.001 + CaH[14C]O3+ 3.052e-019 2.800e-019 -18.515 -18.553 -0.037 + H[14C][18O]O2- 2.883e-020 2.638e-020 -19.540 -19.579 -0.039 + H[14C]O[18O]O- 2.883e-020 2.638e-020 -19.540 -19.579 -0.039 + H[14C]O2[18O]- 2.883e-020 2.638e-020 -19.540 -19.579 -0.039 + Ca[14C]O3 1.673e-020 1.676e-020 -19.777 -19.776 0.001 + [14C]O[18O] 1.251e-020 1.253e-020 -19.903 -19.902 0.001 + [14C]O3-2 8.575e-021 6.010e-021 -20.067 -20.221 -0.154 + CaH[14C]O2[18O]+ 6.090e-022 5.587e-022 -21.215 -21.253 -0.037 + CaH[14C][18O]O2+ 6.090e-022 5.587e-022 -21.215 -21.253 -0.037 + CaH[14C]O[18O]O+ 6.090e-022 5.587e-022 -21.215 -21.253 -0.037 + Ca[14C]O2[18O] 1.001e-022 1.003e-022 -21.999 -21.999 0.001 + H[14C]O[18O]2- 5.752e-023 5.263e-023 -22.240 -22.279 -0.039 + H[14C][18O]2O- 5.752e-023 5.263e-023 -22.240 -22.279 -0.039 + H[14C][18O]O[18O]- 5.752e-023 5.263e-023 -22.240 -22.279 -0.039 + [14C]O2[18O]-2 5.132e-023 3.597e-023 -22.290 -22.444 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 4.082e-017 + O[18O] 4.074e-017 4.080e-017 -16.390 -16.389 0.001 + [18O]2 4.064e-020 4.071e-020 -19.391 -19.390 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.89 -124.75 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.42 -22.92 -1.50 [14C][18O]2 + [14C]H4(g) -134.45 -137.31 -2.86 [14C]H4 + [14C]O2(g) -16.05 -17.52 -1.47 [14C]O2 + [14C]O[18O](g) -18.43 -20.22 -1.79 [14C]O[18O] + [18O]2(g) -17.10 -19.39 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.58 -14.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.73 -9.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.52 -6.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.42 -11.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.93 -122.79 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.05 -39.20 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.10 -13.99 -2.89 O2 + O[18O](g) -13.80 -16.69 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 79. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 78. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 79. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.6000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.40e-018 1.40e-018 2.79e-015 + Ca[14C]O2[18O](s) 8.60e-021 8.60e-021 1.72e-017 + Ca[14C]O[18O]2(s) 1.77e-023 1.77e-023 3.53e-020 + Ca[14C][18O]3(s) 1.21e-026 1.11e-026 2.42e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9862 permil + R(13C) 1.11641e-002 -1.4396 permil + R(14C) 2.82218e-015 0.24 pmc + R(18O) H2O(l) 1.99520e-003 -4.9878 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(18O) O2(aq) 1.99520e-003 -4.9878 permil + R(13C) CO2(aq) 1.10842e-002 -8.5854 permil + R(14C) CO2(aq) 2.78191e-015 0.23658 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9878 permil + R(13C) HCO3- 1.11806e-002 0.039831 permil + R(14C) HCO3- 2.83052e-015 0.24071 pmc + R(18O) CO3-2 1.99520e-003 -4.9878 permil + R(13C) CO3-2 1.11646e-002 -1.3953 permil + R(14C) CO3-2 2.82240e-015 0.24002 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.12028e-002 2.0206 permil + R(14C) Calcite 2.84175e-015 0.24167 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2375e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6974e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 1.648e-017 1.643e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.048 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.486e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 30 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.894 -122.893 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.200e-039 + H2 6.001e-040 6.011e-040 -39.222 -39.221 0.001 +O(0) 2.303e-014 + O2 1.147e-014 1.149e-014 -13.940 -13.940 0.001 + O[18O] 4.577e-017 4.585e-017 -16.339 -16.339 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.849 -124.848 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.449 -137.449 0.001 +[14C](4) 1.648e-017 + H[14C]O3- 1.331e-017 1.218e-017 -16.876 -16.914 -0.039 + [14C]O2 2.771e-018 2.776e-018 -17.557 -17.557 0.001 + CaH[14C]O3+ 2.812e-019 2.580e-019 -18.551 -18.588 -0.037 + H[14C][18O]O2- 2.656e-020 2.430e-020 -19.576 -19.614 -0.039 + H[14C]O[18O]O- 2.656e-020 2.430e-020 -19.576 -19.614 -0.039 + H[14C]O2[18O]- 2.656e-020 2.430e-020 -19.576 -19.614 -0.039 + Ca[14C]O3 1.541e-020 1.544e-020 -19.812 -19.811 0.001 + [14C]O[18O] 1.152e-020 1.154e-020 -19.938 -19.938 0.001 + [14C]O3-2 7.899e-021 5.537e-021 -20.102 -20.257 -0.154 + CaH[14C]O2[18O]+ 5.610e-022 5.147e-022 -21.251 -21.288 -0.037 + CaH[14C][18O]O2+ 5.610e-022 5.147e-022 -21.251 -21.288 -0.037 + CaH[14C]O[18O]O+ 5.610e-022 5.147e-022 -21.251 -21.288 -0.037 + Ca[14C]O2[18O] 9.225e-023 9.240e-023 -22.035 -22.034 0.001 + H[14C][18O]2O- 5.299e-023 4.849e-023 -22.276 -22.314 -0.039 + H[14C][18O]O[18O]- 5.299e-023 4.849e-023 -22.276 -22.314 -0.039 + H[14C]O[18O]2- 5.299e-023 4.849e-023 -22.276 -22.314 -0.039 + [14C]O2[18O]-2 4.728e-023 3.314e-023 -22.325 -22.480 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 4.586e-017 + O[18O] 4.577e-017 4.585e-017 -16.339 -16.339 0.001 + [18O]2 4.566e-020 4.574e-020 -19.340 -19.340 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.99 -124.85 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.45 -22.96 -1.50 [14C][18O]2 + [14C]H4(g) -134.59 -137.45 -2.86 [14C]H4 + [14C]O2(g) -16.09 -17.56 -1.47 [14C]O2 + [14C]O[18O](g) -18.47 -20.26 -1.79 [14C]O[18O] + [18O]2(g) -17.05 -19.34 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.62 -14.46 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.76 -9.06 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.55 -6.36 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.45 -11.76 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.03 -122.89 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.07 -39.22 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.05 -13.94 -2.89 O2 + O[18O](g) -13.75 -16.64 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 80. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 79. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 80. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.6500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.29e-018 1.29e-018 2.57e-015 + Ca[14C]O2[18O](s) 7.92e-021 7.92e-021 1.58e-017 + Ca[14C]O[18O]2(s) 1.63e-023 1.63e-023 3.25e-020 + Ca[14C][18O]3(s) 1.11e-026 1.01e-026 2.23e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9861 permil + R(13C) 1.11641e-002 -1.4356 permil + R(14C) 2.59986e-015 0.2211 pmc + R(18O) H2O(l) 1.99520e-003 -4.9876 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(18O) O2(aq) 1.99520e-003 -4.9876 permil + R(13C) CO2(aq) 1.10843e-002 -8.5814 permil + R(14C) CO2(aq) 2.56276e-015 0.21794 pmc + R(18O) CO2(aq) 2.07916e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9876 permil + R(13C) HCO3- 1.11807e-002 0.043854 permil + R(14C) HCO3- 2.60754e-015 0.22175 pmc + R(18O) CO3-2 1.99520e-003 -4.9876 permil + R(13C) CO3-2 1.11646e-002 -1.3913 permil + R(14C) CO3-2 2.60007e-015 0.22112 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.12028e-002 2.0246 permil + R(14C) Calcite 2.61788e-015 0.22263 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2478e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6502e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 1.518e-017 1.514e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.145 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.492e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.668 -123.667 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 7.687e-040 + H2 3.843e-040 3.850e-040 -39.415 -39.415 0.001 +O(0) 5.616e-014 + O2 2.797e-014 2.802e-014 -13.553 -13.553 0.001 + O[18O] 1.116e-016 1.118e-016 -15.952 -15.952 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.623 -125.623 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.259 -138.259 0.001 +[14C](4) 1.518e-017 + H[14C]O3- 1.226e-017 1.122e-017 -16.911 -16.950 -0.039 + [14C]O2 2.553e-018 2.557e-018 -17.593 -17.592 0.001 + CaH[14C]O3+ 2.590e-019 2.377e-019 -18.587 -18.624 -0.037 + H[14C][18O]O2- 2.447e-020 2.239e-020 -19.611 -19.650 -0.039 + H[14C]O[18O]O- 2.447e-020 2.239e-020 -19.611 -19.650 -0.039 + H[14C]O2[18O]- 2.447e-020 2.239e-020 -19.611 -19.650 -0.039 + Ca[14C]O3 1.420e-020 1.422e-020 -19.848 -19.847 0.001 + [14C]O[18O] 1.062e-020 1.063e-020 -19.974 -19.973 0.001 + [14C]O3-2 7.277e-021 5.100e-021 -20.138 -20.292 -0.154 + CaH[14C]O2[18O]+ 5.168e-022 4.742e-022 -21.287 -21.324 -0.037 + CaH[14C][18O]O2+ 5.168e-022 4.742e-022 -21.287 -21.324 -0.037 + CaH[14C]O[18O]O+ 5.168e-022 4.742e-022 -21.287 -21.324 -0.037 + Ca[14C]O2[18O] 8.498e-023 8.512e-023 -22.071 -22.070 0.001 + H[14C][18O]O[18O]- 4.882e-023 4.467e-023 -22.311 -22.350 -0.039 + H[14C]O[18O]2- 4.882e-023 4.467e-023 -22.311 -22.350 -0.039 + H[14C][18O]2O- 4.882e-023 4.467e-023 -22.311 -22.350 -0.039 + [14C]O2[18O]-2 4.356e-023 3.053e-023 -22.361 -22.515 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 1.118e-016 + O[18O] 1.116e-016 1.118e-016 -15.952 -15.952 0.001 + [18O]2 1.113e-019 1.115e-019 -18.953 -18.953 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.76 -125.62 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.49 -22.99 -1.50 [14C][18O]2 + [14C]H4(g) -135.40 -138.26 -2.86 [14C]H4 + [14C]O2(g) -16.12 -17.59 -1.47 [14C]O2 + [14C]O[18O](g) -18.51 -20.29 -1.79 [14C]O[18O] + [18O]2(g) -16.66 -18.95 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.65 -14.50 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.80 -9.10 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.59 -6.40 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.49 -11.80 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.81 -123.67 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.26 -39.41 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.66 -13.55 -2.89 O2 + O[18O](g) -13.36 -16.25 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 81. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 80. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 81. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.7000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.19e-018 1.19e-018 2.37e-015 + Ca[14C]O2[18O](s) 7.30e-021 7.30e-021 1.46e-017 + Ca[14C]O[18O]2(s) 1.50e-023 1.50e-023 3.00e-020 + Ca[14C][18O]3(s) 1.02e-026 9.25e-027 2.05e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.986 permil + R(13C) 1.11642e-002 -1.4319 permil + R(14C) 2.39505e-015 0.20368 pmc + R(18O) H2O(l) 1.99520e-003 -4.9875 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(18O) O2(aq) 1.99520e-003 -4.9875 permil + R(13C) CO2(aq) 1.10843e-002 -8.5777 permil + R(14C) CO2(aq) 2.36087e-015 0.20077 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9875 permil + R(13C) HCO3- 1.11807e-002 0.047562 permil + R(14C) HCO3- 2.40213e-015 0.20428 pmc + R(18O) CO3-2 1.99520e-003 -4.9875 permil + R(13C) CO3-2 1.11647e-002 -1.3876 permil + R(14C) CO3-2 2.39524e-015 0.2037 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.12029e-002 2.0283 permil + R(14C) Calcite 2.41166e-015 0.20509 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2718e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7004e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 1.399e-017 1.394e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.183 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.492e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.973 -123.972 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.448e-040 + H2 3.224e-040 3.229e-040 -39.492 -39.491 0.001 +O(0) 7.981e-014 + O2 3.975e-014 3.981e-014 -13.401 -13.400 0.001 + O[18O] 1.586e-016 1.589e-016 -15.800 -15.799 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.928 -125.928 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.600 -138.599 0.001 +[14C](4) 1.399e-017 + H[14C]O3- 1.130e-017 1.034e-017 -16.947 -16.986 -0.039 + [14C]O2 2.352e-018 2.356e-018 -17.629 -17.628 0.001 + CaH[14C]O3+ 2.386e-019 2.189e-019 -18.622 -18.660 -0.037 + H[14C][18O]O2- 2.254e-020 2.062e-020 -19.647 -19.686 -0.039 + H[14C]O[18O]O- 2.254e-020 2.062e-020 -19.647 -19.686 -0.039 + H[14C]O2[18O]- 2.254e-020 2.062e-020 -19.647 -19.686 -0.039 + Ca[14C]O3 1.308e-020 1.310e-020 -19.883 -19.883 0.001 + [14C]O[18O] 9.779e-021 9.795e-021 -20.010 -20.009 0.001 + [14C]O3-2 6.704e-021 4.699e-021 -20.174 -20.328 -0.154 + CaH[14C]O2[18O]+ 4.761e-022 4.368e-022 -21.322 -21.360 -0.037 + CaH[14C][18O]O2+ 4.761e-022 4.368e-022 -21.322 -21.360 -0.037 + CaH[14C]O[18O]O+ 4.761e-022 4.368e-022 -21.322 -21.360 -0.037 + Ca[14C]O2[18O] 7.829e-023 7.842e-023 -22.106 -22.106 0.001 + H[14C]O[18O]2- 4.497e-023 4.115e-023 -22.347 -22.386 -0.039 + H[14C][18O]2O- 4.497e-023 4.115e-023 -22.347 -22.386 -0.039 + H[14C][18O]O[18O]- 4.497e-023 4.115e-023 -22.347 -22.386 -0.039 + [14C]O2[18O]-2 4.012e-023 2.812e-023 -22.397 -22.551 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 1.589e-016 + O[18O] 1.586e-016 1.589e-016 -15.800 -15.799 0.001 + [18O]2 1.582e-019 1.585e-019 -18.801 -18.800 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.52 -23.03 -1.50 [14C][18O]2 + [14C]H4(g) -135.74 -138.60 -2.86 [14C]H4 + [14C]O2(g) -16.16 -17.63 -1.47 [14C]O2 + [14C]O[18O](g) -18.54 -20.33 -1.79 [14C]O[18O] + [18O]2(g) -16.51 -18.80 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.69 -14.53 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.84 -9.13 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.63 -6.43 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.52 -11.83 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.11 -123.97 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.34 -39.49 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.51 -13.40 -2.89 O2 + O[18O](g) -13.21 -16.10 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 82. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 81. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 82. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.7500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.09e-018 1.09e-018 2.18e-015 + Ca[14C]O2[18O](s) 6.72e-021 6.72e-021 1.34e-017 + Ca[14C]O[18O]2(s) 1.38e-023 1.38e-023 2.76e-020 + Ca[14C][18O]3(s) 9.44e-027 8.44e-027 1.89e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9858 permil + R(13C) 1.11642e-002 -1.4285 permil + R(14C) 2.20638e-015 0.18764 pmc + R(18O) H2O(l) 1.99520e-003 -4.9873 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.021 permil + R(18O) O2(aq) 1.99520e-003 -4.9873 permil + R(13C) CO2(aq) 1.10843e-002 -8.5743 permil + R(14C) CO2(aq) 2.17489e-015 0.18496 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9873 permil + R(13C) HCO3- 1.11808e-002 0.050978 permil + R(14C) HCO3- 2.21290e-015 0.18819 pmc + R(18O) CO3-2 1.99520e-003 -4.9873 permil + R(13C) CO3-2 1.11647e-002 -1.3842 permil + R(14C) CO3-2 2.20655e-015 0.18765 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.12029e-002 2.0317 permil + R(14C) Calcite 2.22167e-015 0.18894 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2695e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5125e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 1.288e-017 1.285e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.214 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.492e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.223 -124.223 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.584e-040 + H2 2.792e-040 2.796e-040 -39.554 -39.553 0.001 +O(0) 1.064e-013 + O2 5.301e-014 5.309e-014 -13.276 -13.275 0.001 + O[18O] 2.115e-016 2.119e-016 -15.675 -15.674 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.179 -126.178 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.886 -138.885 0.001 +[14C](4) 1.288e-017 + H[14C]O3- 1.041e-017 9.522e-018 -16.983 -17.021 -0.039 + [14C]O2 2.166e-018 2.170e-018 -17.664 -17.664 0.001 + CaH[14C]O3+ 2.198e-019 2.017e-019 -18.658 -18.695 -0.037 + H[14C][18O]O2- 2.076e-020 1.900e-020 -19.683 -19.721 -0.039 + H[14C]O[18O]O- 2.076e-020 1.900e-020 -19.683 -19.721 -0.039 + H[14C]O2[18O]- 2.076e-020 1.900e-020 -19.683 -19.721 -0.039 + Ca[14C]O3 1.205e-020 1.207e-020 -19.919 -19.918 0.001 + [14C]O[18O] 9.009e-021 9.024e-021 -20.045 -20.045 0.001 + [14C]O3-2 6.175e-021 4.328e-021 -20.209 -20.364 -0.154 + CaH[14C]O2[18O]+ 4.386e-022 4.024e-022 -21.358 -21.395 -0.037 + CaH[14C][18O]O2+ 4.386e-022 4.024e-022 -21.358 -21.395 -0.037 + CaH[14C]O[18O]O+ 4.386e-022 4.024e-022 -21.358 -21.395 -0.037 + Ca[14C]O2[18O] 7.212e-023 7.224e-023 -22.142 -22.141 0.001 + H[14C][18O]2O- 4.143e-023 3.791e-023 -22.383 -22.421 -0.039 + H[14C][18O]O[18O]- 4.143e-023 3.791e-023 -22.383 -22.421 -0.039 + H[14C]O[18O]2- 4.143e-023 3.791e-023 -22.383 -22.421 -0.039 + [14C]O2[18O]-2 3.696e-023 2.591e-023 -22.432 -22.587 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.119e-016 + O[18O] 2.115e-016 2.119e-016 -15.675 -15.674 0.001 + [18O]2 2.110e-019 2.114e-019 -18.676 -18.675 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.32 -126.18 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.56 -23.06 -1.50 [14C][18O]2 + [14C]H4(g) -136.03 -138.89 -2.86 [14C]H4 + [14C]O2(g) -16.19 -17.66 -1.47 [14C]O2 + [14C]O[18O](g) -18.58 -20.36 -1.79 [14C]O[18O] + [18O]2(g) -16.38 -18.67 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.72 -14.57 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.87 -9.17 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.66 -6.47 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.56 -11.87 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.36 -124.22 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.40 -39.55 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.38 -13.27 -2.89 O2 + O[18O](g) -13.08 -15.97 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 83. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 82. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 83. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.8000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.01e-018 1.01e-018 2.01e-015 + Ca[14C]O2[18O](s) 6.19e-021 6.19e-021 1.24e-017 + Ca[14C]O[18O]2(s) 1.27e-023 1.27e-023 2.54e-020 + Ca[14C][18O]3(s) 8.70e-027 7.70e-027 1.74e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9857 permil + R(13C) 1.11643e-002 -1.4254 permil + R(14C) 2.03257e-015 0.17285 pmc + R(18O) H2O(l) 1.99520e-003 -4.9872 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(18O) O2(aq) 1.99520e-003 -4.9872 permil + R(13C) CO2(aq) 1.10844e-002 -8.5712 permil + R(14C) CO2(aq) 2.00356e-015 0.17039 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9872 permil + R(13C) HCO3- 1.11808e-002 0.054126 permil + R(14C) HCO3- 2.03858e-015 0.17336 pmc + R(18O) CO3-2 1.99520e-003 -4.9872 permil + R(13C) CO3-2 1.11648e-002 -1.381 permil + R(14C) CO3-2 2.03273e-015 0.17287 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.12030e-002 2.0349 permil + R(14C) Calcite 2.04666e-015 0.17405 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2616e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7778e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 1.187e-017 1.183e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.234 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.492e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 19 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.386 -124.385 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.085e-040 + H2 2.542e-040 2.547e-040 -39.595 -39.594 0.001 +O(0) 1.283e-013 + O2 6.391e-014 6.402e-014 -13.194 -13.194 0.001 + O[18O] 2.550e-016 2.555e-016 -15.593 -15.593 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.341 -126.340 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.084 -139.083 0.001 +[14C](4) 1.187e-017 + H[14C]O3- 9.587e-018 8.772e-018 -17.018 -17.057 -0.039 + [14C]O2 1.996e-018 1.999e-018 -17.700 -17.699 0.001 + CaH[14C]O3+ 2.025e-019 1.858e-019 -18.694 -18.731 -0.037 + H[14C][18O]O2- 1.913e-020 1.750e-020 -19.718 -19.757 -0.039 + H[14C]O[18O]O- 1.913e-020 1.750e-020 -19.718 -19.757 -0.039 + H[14C]O2[18O]- 1.913e-020 1.750e-020 -19.718 -19.757 -0.039 + Ca[14C]O3 1.110e-020 1.112e-020 -19.955 -19.954 0.001 + [14C]O[18O] 8.299e-021 8.313e-021 -20.081 -20.080 0.001 + [14C]O3-2 5.689e-021 3.988e-021 -20.245 -20.399 -0.154 + CaH[14C]O2[18O]+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 + CaH[14C][18O]O2+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 + CaH[14C]O[18O]O+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 + Ca[14C]O2[18O] 6.644e-023 6.655e-023 -22.178 -22.177 0.001 + H[14C][18O]O[18O]- 3.816e-023 3.492e-023 -22.418 -22.457 -0.039 + H[14C]O[18O]2- 3.816e-023 3.492e-023 -22.418 -22.457 -0.039 + H[14C][18O]2O- 3.816e-023 3.492e-023 -22.418 -22.457 -0.039 + [14C]O2[18O]-2 3.405e-023 2.387e-023 -22.468 -22.622 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.556e-016 + O[18O] 2.550e-016 2.555e-016 -15.593 -15.593 0.001 + [18O]2 2.544e-019 2.548e-019 -18.594 -18.594 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.48 -126.34 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.60 -23.10 -1.50 [14C][18O]2 + [14C]H4(g) -136.22 -139.08 -2.86 [14C]H4 + [14C]O2(g) -16.23 -17.70 -1.47 [14C]O2 + [14C]O[18O](g) -18.61 -20.40 -1.79 [14C]O[18O] + [18O]2(g) -16.30 -18.59 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.76 -14.60 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.91 -9.20 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.70 -6.50 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.59 -11.90 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.53 -124.39 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.44 -39.59 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.30 -13.19 -2.89 O2 + O[18O](g) -13.00 -15.89 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 84. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 83. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 84. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.8500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 9.27e-019 9.27e-019 1.85e-015 + Ca[14C]O2[18O](s) 5.71e-021 5.71e-021 1.14e-017 + Ca[14C]O[18O]2(s) 1.17e-023 1.17e-023 2.34e-020 + Ca[14C][18O]3(s) 8.01e-027 7.01e-027 1.60e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9855 permil + R(13C) 1.11643e-002 -1.4225 permil + R(14C) 1.87245e-015 0.15924 pmc + R(18O) H2O(l) 1.99520e-003 -4.9871 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(18O) O2(aq) 1.99520e-003 -4.9871 permil + R(13C) CO2(aq) 1.10844e-002 -8.5683 permil + R(14C) CO2(aq) 1.84573e-015 0.15696 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9871 permil + R(13C) HCO3- 1.11808e-002 0.057027 permil + R(14C) HCO3- 1.87798e-015 0.15971 pmc + R(18O) CO3-2 1.99520e-003 -4.9871 permil + R(13C) CO3-2 1.11648e-002 -1.3781 permil + R(14C) CO3-2 1.87260e-015 0.15925 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.12030e-002 2.0378 permil + R(14C) Calcite 1.88543e-015 0.16034 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.243e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6108e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 1.093e-017 1.090e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.218 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.492e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.253 -124.252 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.489e-040 + H2 2.744e-040 2.749e-040 -39.562 -39.561 0.001 +O(0) 1.102e-013 + O2 5.486e-014 5.495e-014 -13.261 -13.260 0.001 + O[18O] 2.189e-016 2.193e-016 -15.660 -15.659 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.208 -126.208 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.987 -138.986 0.001 +[14C](4) 1.093e-017 + H[14C]O3- 8.832e-018 8.081e-018 -17.054 -17.093 -0.039 + [14C]O2 1.839e-018 1.842e-018 -17.736 -17.735 0.001 + CaH[14C]O3+ 1.866e-019 1.712e-019 -18.729 -18.767 -0.037 + H[14C][18O]O2- 1.762e-020 1.612e-020 -19.754 -19.793 -0.039 + H[14C]O[18O]O- 1.762e-020 1.612e-020 -19.754 -19.793 -0.039 + H[14C]O2[18O]- 1.762e-020 1.612e-020 -19.754 -19.793 -0.039 + Ca[14C]O3 1.023e-020 1.024e-020 -19.990 -19.990 0.001 + [14C]O[18O] 7.645e-021 7.658e-021 -20.117 -20.116 0.001 + [14C]O3-2 5.241e-021 3.673e-021 -20.281 -20.435 -0.154 + CaH[14C]O2[18O]+ 3.722e-022 3.415e-022 -21.429 -21.467 -0.037 + CaH[14C][18O]O2+ 3.722e-022 3.415e-022 -21.429 -21.467 -0.037 + CaH[14C]O[18O]O+ 3.722e-022 3.415e-022 -21.429 -21.467 -0.037 + Ca[14C]O2[18O] 6.120e-023 6.130e-023 -22.213 -22.213 0.001 + H[14C]O[18O]2- 3.516e-023 3.217e-023 -22.454 -22.493 -0.039 + H[14C][18O]2O- 3.516e-023 3.217e-023 -22.454 -22.493 -0.039 + H[14C][18O]O[18O]- 3.516e-023 3.217e-023 -22.454 -22.493 -0.039 + [14C]O2[18O]-2 3.137e-023 2.199e-023 -22.503 -22.658 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.193e-016 + O[18O] 2.189e-016 2.193e-016 -15.660 -15.659 0.001 + [18O]2 2.184e-019 2.187e-019 -18.661 -18.660 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.35 -126.21 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.63 -23.13 -1.50 [14C][18O]2 + [14C]H4(g) -136.13 -138.99 -2.86 [14C]H4 + [14C]O2(g) -16.27 -17.73 -1.47 [14C]O2 + [14C]O[18O](g) -18.65 -20.43 -1.79 [14C]O[18O] + [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.80 -14.64 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.94 -9.24 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.73 -6.54 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.63 -11.94 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.39 -124.25 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.41 -39.56 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.37 -13.26 -2.89 O2 + O[18O](g) -13.07 -15.96 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 85. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 84. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 85. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.9000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 8.54e-019 8.54e-019 1.71e-015 + Ca[14C]O2[18O](s) 5.26e-021 5.26e-021 1.05e-017 + Ca[14C]O[18O]2(s) 1.08e-023 1.08e-023 2.16e-020 + Ca[14C][18O]3(s) 7.38e-027 6.38e-027 1.48e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9854 permil + R(13C) 1.11643e-002 -1.4198 permil + R(14C) 1.72495e-015 0.14669 pmc + R(18O) H2O(l) 1.99520e-003 -4.9869 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(18O) O2(aq) 1.99520e-003 -4.9869 permil + R(13C) CO2(aq) 1.10844e-002 -8.5657 permil + R(14C) CO2(aq) 1.70033e-015 0.1446 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9869 permil + R(13C) HCO3- 1.11809e-002 0.0597 permil + R(14C) HCO3- 1.73004e-015 0.14713 pmc + R(18O) CO3-2 1.99520e-003 -4.9869 permil + R(13C) CO3-2 1.11648e-002 -1.3755 permil + R(14C) CO3-2 1.72508e-015 0.1467 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.12030e-002 2.0405 permil + R(14C) Calcite 1.73690e-015 0.14771 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2303e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.77e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 1.007e-017 1.004e-017 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.234 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.492e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 32 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.381 -124.380 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.098e-040 + H2 2.549e-040 2.553e-040 -39.594 -39.593 0.001 +O(0) 1.277e-013 + O2 6.358e-014 6.368e-014 -13.197 -13.196 0.001 + O[18O] 2.537e-016 2.541e-016 -15.596 -15.595 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.336 -126.336 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.151 -139.150 0.001 +[14C](4) 1.007e-017 + H[14C]O3- 8.136e-018 7.444e-018 -17.090 -17.128 -0.039 + [14C]O2 1.694e-018 1.696e-018 -17.771 -17.770 0.001 + CaH[14C]O3+ 1.719e-019 1.577e-019 -18.765 -18.802 -0.037 + H[14C][18O]O2- 1.623e-020 1.485e-020 -19.790 -19.828 -0.039 + H[14C]O[18O]O- 1.623e-020 1.485e-020 -19.790 -19.828 -0.039 + H[14C]O2[18O]- 1.623e-020 1.485e-020 -19.790 -19.828 -0.039 + Ca[14C]O3 9.420e-021 9.435e-021 -20.026 -20.025 0.001 + [14C]O[18O] 7.043e-021 7.055e-021 -20.152 -20.152 0.001 + [14C]O3-2 4.828e-021 3.384e-021 -20.316 -20.471 -0.154 + CaH[14C]O2[18O]+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 + CaH[14C][18O]O2+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 + CaH[14C]O[18O]O+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 + Ca[14C]O2[18O] 5.638e-023 5.648e-023 -22.249 -22.248 0.001 + H[14C][18O]2O- 3.239e-023 2.963e-023 -22.490 -22.528 -0.039 + H[14C][18O]O[18O]- 3.239e-023 2.963e-023 -22.490 -22.528 -0.039 + H[14C]O[18O]2- 3.239e-023 2.963e-023 -22.490 -22.528 -0.039 + [14C]O2[18O]-2 2.890e-023 2.026e-023 -22.539 -22.693 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.542e-016 + O[18O] 2.537e-016 2.541e-016 -15.596 -15.595 0.001 + [18O]2 2.531e-019 2.535e-019 -18.597 -18.596 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.48 -126.34 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.67 -23.17 -1.50 [14C][18O]2 + [14C]H4(g) -136.29 -139.15 -2.86 [14C]H4 + [14C]O2(g) -16.30 -17.77 -1.47 [14C]O2 + [14C]O[18O](g) -18.68 -20.47 -1.79 [14C]O[18O] + [18O]2(g) -16.31 -18.60 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.83 -14.68 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.98 -9.28 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.77 -6.58 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.67 -11.98 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.52 -124.38 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.44 -39.59 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.30 -13.20 -2.89 O2 + O[18O](g) -13.00 -15.90 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 86. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 85. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 86. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.9500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 7.86e-019 7.86e-019 1.57e-015 + Ca[14C]O2[18O](s) 4.84e-021 4.84e-021 9.68e-018 + Ca[14C]O[18O]2(s) 9.94e-024 9.94e-024 1.99e-020 + Ca[14C][18O]3(s) 6.80e-027 5.80e-027 1.36e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9853 permil + R(13C) 1.11644e-002 -1.4173 permil + R(14C) 1.58906e-015 0.13514 pmc + R(18O) H2O(l) 1.99520e-003 -4.9868 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(18O) O2(aq) 1.99520e-003 -4.9868 permil + R(13C) CO2(aq) 1.10845e-002 -8.5632 permil + R(14C) CO2(aq) 1.56638e-015 0.13321 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9868 permil + R(13C) HCO3- 1.11809e-002 0.062163 permil + R(14C) HCO3- 1.59376e-015 0.13554 pmc + R(18O) CO3-2 1.99520e-003 -4.9868 permil + R(13C) CO3-2 1.11648e-002 -1.373 permil + R(14C) CO3-2 1.58919e-015 0.13515 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.12030e-002 2.0429 permil + R(14C) Calcite 1.60008e-015 0.13607 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6244e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 9.279e-018 9.252e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.243 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.492e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 31 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.458 -124.457 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.879e-040 + H2 2.439e-040 2.443e-040 -39.613 -39.612 0.001 +O(0) 1.394e-013 + O2 6.943e-014 6.954e-014 -13.158 -13.158 0.001 + O[18O] 2.771e-016 2.775e-016 -15.557 -15.557 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.413 -126.412 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.263 -139.262 0.001 +[14C](4) 9.279e-018 + H[14C]O3- 7.495e-018 6.858e-018 -17.125 -17.164 -0.039 + [14C]O2 1.560e-018 1.563e-018 -17.807 -17.806 0.001 + CaH[14C]O3+ 1.583e-019 1.453e-019 -18.800 -18.838 -0.037 + H[14C][18O]O2- 1.495e-020 1.368e-020 -19.825 -19.864 -0.039 + H[14C]O[18O]O- 1.495e-020 1.368e-020 -19.825 -19.864 -0.039 + H[14C]O2[18O]- 1.495e-020 1.368e-020 -19.825 -19.864 -0.039 + Ca[14C]O3 8.678e-021 8.692e-021 -20.062 -20.061 0.001 + [14C]O[18O] 6.488e-021 6.499e-021 -20.188 -20.187 0.001 + [14C]O3-2 4.448e-021 3.117e-021 -20.352 -20.506 -0.154 + CaH[14C]O2[18O]+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 + CaH[14C][18O]O2+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 + CaH[14C]O[18O]O+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 + Ca[14C]O2[18O] 5.194e-023 5.203e-023 -22.284 -22.284 0.001 + H[14C][18O]O[18O]- 2.984e-023 2.730e-023 -22.525 -22.564 -0.039 + H[14C]O[18O]2- 2.984e-023 2.730e-023 -22.525 -22.564 -0.039 + H[14C][18O]2O- 2.984e-023 2.730e-023 -22.525 -22.564 -0.039 + [14C]O2[18O]-2 2.662e-023 1.866e-023 -22.575 -22.729 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.776e-016 + O[18O] 2.771e-016 2.775e-016 -15.557 -15.557 0.001 + [18O]2 2.764e-019 2.768e-019 -18.558 -18.558 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.55 -126.41 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.70 -23.21 -1.50 [14C][18O]2 + [14C]H4(g) -136.40 -139.26 -2.86 [14C]H4 + [14C]O2(g) -16.34 -17.81 -1.47 [14C]O2 + [14C]O[18O](g) -18.72 -20.51 -1.79 [14C]O[18O] + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.87 -14.71 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.01 -9.31 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.80 -6.61 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.70 -12.01 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.60 -124.46 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.46 -39.61 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.27 -13.16 -2.89 O2 + O[18O](g) -12.97 -15.86 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 87. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 86. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 87. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.0000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 7.24e-019 7.24e-019 1.45e-015 + Ca[14C]O2[18O](s) 4.46e-021 4.46e-021 8.92e-018 + Ca[14C]O[18O]2(s) 9.16e-024 9.16e-024 1.83e-020 + Ca[14C][18O]3(s) 6.26e-027 5.26e-027 1.25e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9851 permil + R(13C) 1.11644e-002 -1.4151 permil + R(14C) 1.46388e-015 0.12449 pmc + R(18O) H2O(l) 1.99520e-003 -4.9866 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(18O) O2(aq) 1.99520e-003 -4.9866 permil + R(13C) CO2(aq) 1.10845e-002 -8.561 permil + R(14C) CO2(aq) 1.44299e-015 0.12271 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9866 permil + R(13C) HCO3- 1.11809e-002 0.064433 permil + R(14C) HCO3- 1.46821e-015 0.12486 pmc + R(18O) CO3-2 1.99520e-003 -4.9866 permil + R(13C) CO3-2 1.11649e-002 -1.3707 permil + R(14C) CO3-2 1.46400e-015 0.1245 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.12031e-002 2.0452 permil + R(14C) Calcite 1.47403e-015 0.12535 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2797e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7993e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 8.548e-018 8.523e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.252 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.492e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.527 -124.526 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.689e-040 + H2 2.345e-040 2.348e-040 -39.630 -39.629 0.001 +O(0) 1.509e-013 + O2 7.516e-014 7.528e-014 -13.124 -13.123 0.001 + O[18O] 2.999e-016 3.004e-016 -15.523 -15.522 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.482 -126.481 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.367 -139.367 0.001 +[14C](4) 8.548e-018 + H[14C]O3- 6.905e-018 6.318e-018 -17.161 -17.199 -0.039 + [14C]O2 1.437e-018 1.440e-018 -17.842 -17.842 0.001 + CaH[14C]O3+ 1.459e-019 1.338e-019 -18.836 -18.874 -0.037 + H[14C][18O]O2- 1.378e-020 1.260e-020 -19.861 -19.899 -0.039 + H[14C]O[18O]O- 1.378e-020 1.260e-020 -19.861 -19.899 -0.039 + H[14C]O2[18O]- 1.378e-020 1.260e-020 -19.861 -19.899 -0.039 + Ca[14C]O3 7.994e-021 8.007e-021 -20.097 -20.097 0.001 + [14C]O[18O] 5.977e-021 5.987e-021 -20.224 -20.223 0.001 + [14C]O3-2 4.097e-021 2.872e-021 -20.388 -20.542 -0.154 + CaH[14C]O2[18O]+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 + CaH[14C][18O]O2+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 + CaH[14C]O[18O]O+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 + Ca[14C]O2[18O] 4.785e-023 4.793e-023 -22.320 -22.319 0.001 + H[14C]O[18O]2- 2.749e-023 2.515e-023 -22.561 -22.599 -0.039 + H[14C][18O]2O- 2.749e-023 2.515e-023 -22.561 -22.599 -0.039 + H[14C][18O]O[18O]- 2.749e-023 2.515e-023 -22.561 -22.599 -0.039 + [14C]O2[18O]-2 2.452e-023 1.719e-023 -22.610 -22.765 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 3.005e-016 + O[18O] 2.999e-016 3.004e-016 -15.523 -15.522 0.001 + [18O]2 2.992e-019 2.997e-019 -18.524 -18.523 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.62 -126.48 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.74 -23.24 -1.50 [14C][18O]2 + [14C]H4(g) -136.51 -139.37 -2.86 [14C]H4 + [14C]O2(g) -16.37 -17.84 -1.47 [14C]O2 + [14C]O[18O](g) -18.75 -20.54 -1.79 [14C]O[18O] + [18O]2(g) -16.23 -18.52 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.90 -14.75 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.05 -9.35 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.84 -6.65 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.74 -12.05 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.67 -124.53 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.48 -39.63 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.23 -13.12 -2.89 O2 + O[18O](g) -12.93 -15.82 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 88. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 87. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 88. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.0500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 6.67e-019 6.67e-019 1.33e-015 + Ca[14C]O2[18O](s) 4.11e-021 4.11e-021 8.22e-018 + Ca[14C]O[18O]2(s) 8.43e-024 8.43e-024 1.69e-020 + Ca[14C][18O]3(s) 5.77e-027 4.77e-027 1.15e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.985 permil + R(13C) 1.11644e-002 -1.413 permil + R(14C) 1.34856e-015 0.11468 pmc + R(18O) H2O(l) 1.99520e-003 -4.9865 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(18O) O2(aq) 1.99520e-003 -4.9865 permil + R(13C) CO2(aq) 1.10845e-002 -8.5589 permil + R(14C) CO2(aq) 1.32932e-015 0.11305 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9865 permil + R(13C) HCO3- 1.11809e-002 0.066525 permil + R(14C) HCO3- 1.35255e-015 0.11502 pmc + R(18O) CO3-2 1.99520e-003 -4.9865 permil + R(13C) CO3-2 1.11649e-002 -1.3687 permil + R(14C) CO3-2 1.34867e-015 0.11469 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.12031e-002 2.0473 permil + R(14C) Calcite 1.35791e-015 0.11548 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6834e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 7.875e-018 7.852e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.274 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 30 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.700 -124.699 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.244e-040 + H2 2.122e-040 2.125e-040 -39.673 -39.673 0.001 +O(0) 1.842e-013 + O2 9.175e-014 9.190e-014 -13.037 -13.037 0.001 + O[18O] 3.661e-016 3.667e-016 -15.436 -15.436 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.655 -126.654 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.576 -139.575 0.001 +[14C](4) 7.875e-018 + H[14C]O3- 6.361e-018 5.820e-018 -17.196 -17.235 -0.039 + [14C]O2 1.324e-018 1.326e-018 -17.878 -17.877 0.001 + CaH[14C]O3+ 1.344e-019 1.233e-019 -18.872 -18.909 -0.037 + H[14C][18O]O2- 1.269e-020 1.161e-020 -19.897 -19.935 -0.039 + H[14C]O[18O]O- 1.269e-020 1.161e-020 -19.897 -19.935 -0.039 + H[14C]O2[18O]- 1.269e-020 1.161e-020 -19.897 -19.935 -0.039 + Ca[14C]O3 7.364e-021 7.376e-021 -20.133 -20.132 0.001 + [14C]O[18O] 5.506e-021 5.515e-021 -20.259 -20.258 0.001 + [14C]O3-2 3.775e-021 2.646e-021 -20.423 -20.577 -0.154 + CaH[14C]O2[18O]+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 + CaH[14C][18O]O2+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 + CaH[14C]O[18O]O+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 + Ca[14C]O2[18O] 4.408e-023 4.415e-023 -22.356 -22.355 0.001 + H[14C][18O]2O- 2.532e-023 2.317e-023 -22.597 -22.635 -0.039 + H[14C][18O]O[18O]- 2.532e-023 2.317e-023 -22.597 -22.635 -0.039 + H[14C]O[18O]2- 2.532e-023 2.317e-023 -22.597 -22.635 -0.039 + [14C]O2[18O]-2 2.259e-023 1.584e-023 -22.646 -22.800 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 3.669e-016 + O[18O] 3.661e-016 3.667e-016 -15.436 -15.436 0.001 + [18O]2 3.652e-019 3.658e-019 -18.437 -18.437 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.79 -126.65 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.77 -23.28 -1.50 [14C][18O]2 + [14C]H4(g) -136.72 -139.58 -2.86 [14C]H4 + [14C]O2(g) -16.41 -17.88 -1.47 [14C]O2 + [14C]O[18O](g) -18.79 -20.58 -1.79 [14C]O[18O] + [18O]2(g) -16.15 -18.44 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.94 -14.78 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.09 -9.38 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.87 -6.68 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.77 -12.08 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.84 -124.70 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.52 -39.67 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.14 -13.04 -2.89 O2 + O[18O](g) -12.84 -15.74 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 89. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 88. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 89. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.1000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 6.15e-019 6.15e-019 1.23e-015 + Ca[14C]O2[18O](s) 3.79e-021 3.79e-021 7.57e-018 + Ca[14C]O[18O]2(s) 7.77e-024 7.77e-024 1.55e-020 + Ca[14C][18O]3(s) 5.32e-027 4.32e-027 1.06e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9849 permil + R(13C) 1.11644e-002 -1.4111 permil + R(14C) 1.24233e-015 0.10565 pmc + R(18O) H2O(l) 1.99520e-003 -4.9864 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.9864 permil + R(13C) CO2(aq) 1.10845e-002 -8.557 permil + R(14C) CO2(aq) 1.22460e-015 0.10414 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9864 permil + R(13C) HCO3- 1.11810e-002 0.068452 permil + R(14C) HCO3- 1.24600e-015 0.10596 pmc + R(18O) CO3-2 1.99520e-003 -4.9864 permil + R(13C) CO3-2 1.11649e-002 -1.3667 permil + R(14C) CO3-2 1.24242e-015 0.10566 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.12031e-002 2.0492 permil + R(14C) Calcite 1.25094e-015 0.10638 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2566e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6886e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 7.255e-018 7.233e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.289 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.821 -124.821 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.957e-040 + H2 1.979e-040 1.982e-040 -39.704 -39.703 0.001 +O(0) 2.119e-013 + O2 1.055e-013 1.057e-013 -12.977 -12.976 0.001 + O[18O] 4.211e-016 4.218e-016 -15.376 -15.375 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.777 -126.776 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.733 -139.733 0.001 +[14C](4) 7.255e-018 + H[14C]O3- 5.860e-018 5.361e-018 -17.232 -17.271 -0.039 + [14C]O2 1.220e-018 1.222e-018 -17.914 -17.913 0.001 + CaH[14C]O3+ 1.238e-019 1.136e-019 -18.907 -18.945 -0.037 + H[14C][18O]O2- 1.169e-020 1.070e-020 -19.932 -19.971 -0.039 + H[14C]O[18O]O- 1.169e-020 1.070e-020 -19.932 -19.971 -0.039 + H[14C]O2[18O]- 1.169e-020 1.070e-020 -19.932 -19.971 -0.039 + Ca[14C]O3 6.784e-021 6.795e-021 -20.169 -20.168 0.001 + [14C]O[18O] 5.072e-021 5.081e-021 -20.295 -20.294 0.001 + [14C]O3-2 3.477e-021 2.437e-021 -20.459 -20.613 -0.154 + CaH[14C]O2[18O]+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 + CaH[14C][18O]O2+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 + CaH[14C]O[18O]O+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 + Ca[14C]O2[18O] 4.061e-023 4.067e-023 -22.391 -22.391 0.001 + H[14C][18O]O[18O]- 2.333e-023 2.134e-023 -22.632 -22.671 -0.039 + H[14C]O[18O]2- 2.333e-023 2.134e-023 -22.632 -22.671 -0.039 + H[14C][18O]2O- 2.333e-023 2.134e-023 -22.632 -22.671 -0.039 + [14C]O2[18O]-2 2.081e-023 1.459e-023 -22.682 -22.836 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 4.219e-016 + O[18O] 4.211e-016 4.218e-016 -15.376 -15.375 0.001 + [18O]2 4.201e-019 4.207e-019 -18.377 -18.376 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.92 -126.78 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.81 -23.31 -1.50 [14C][18O]2 + [14C]H4(g) -136.87 -139.73 -2.86 [14C]H4 + [14C]O2(g) -16.44 -17.91 -1.47 [14C]O2 + [14C]O[18O](g) -18.83 -20.61 -1.79 [14C]O[18O] + [18O]2(g) -16.09 -18.38 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.97 -14.82 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.12 -9.42 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.91 -6.72 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.81 -12.12 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.96 -124.82 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.55 -39.70 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.08 -12.98 -2.89 O2 + O[18O](g) -12.78 -15.68 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 90. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 89. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 90. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.1500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 5.66e-019 5.66e-019 1.13e-015 + Ca[14C]O2[18O](s) 3.49e-021 3.49e-021 6.97e-018 + Ca[14C]O[18O]2(s) 7.16e-024 7.16e-024 1.43e-020 + Ca[14C][18O]3(s) 4.90e-027 3.90e-027 9.80e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9847 permil + R(13C) 1.11644e-002 -1.4093 permil + R(14C) 1.14446e-015 0.097327 pmc + R(18O) H2O(l) 1.99520e-003 -4.9862 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.9862 permil + R(13C) CO2(aq) 1.10846e-002 -8.5552 permil + R(14C) CO2(aq) 1.12813e-015 0.095938 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9862 permil + R(13C) HCO3- 1.11810e-002 0.070228 permil + R(14C) HCO3- 1.14784e-015 0.097615 pmc + R(18O) CO3-2 1.99520e-003 -4.9862 permil + R(13C) CO3-2 1.11649e-002 -1.365 permil + R(14C) CO3-2 1.14455e-015 0.097335 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.12031e-002 2.051 permil + R(14C) Calcite 1.15239e-015 0.098002 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2462e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.625e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 6.683e-018 6.664e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.302 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.930 -124.929 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.717e-040 + H2 1.859e-040 1.862e-040 -39.731 -39.730 0.001 +O(0) 2.401e-013 + O2 1.196e-013 1.198e-013 -12.922 -12.922 0.001 + O[18O] 4.772e-016 4.780e-016 -15.321 -15.321 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.885 -126.885 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.878 -139.877 0.001 +[14C](4) 6.683e-018 + H[14C]O3- 5.398e-018 4.939e-018 -17.268 -17.306 -0.039 + [14C]O2 1.124e-018 1.126e-018 -17.949 -17.949 0.001 + CaH[14C]O3+ 1.140e-019 1.046e-019 -18.943 -18.980 -0.037 + H[14C][18O]O2- 1.077e-020 9.855e-021 -19.968 -20.006 -0.039 + H[14C]O[18O]O- 1.077e-020 9.855e-021 -19.968 -20.006 -0.039 + H[14C]O2[18O]- 1.077e-020 9.855e-021 -19.968 -20.006 -0.039 + Ca[14C]O3 6.250e-021 6.260e-021 -20.204 -20.203 0.001 + [14C]O[18O] 4.673e-021 4.681e-021 -20.330 -20.330 0.001 + [14C]O3-2 3.203e-021 2.245e-021 -20.494 -20.649 -0.154 + CaH[14C]O2[18O]+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 + CaH[14C][18O]O2+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 + CaH[14C]O[18O]O+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 + Ca[14C]O2[18O] 3.741e-023 3.747e-023 -22.427 -22.426 0.001 + H[14C]O[18O]2- 2.149e-023 1.966e-023 -22.668 -22.706 -0.039 + H[14C][18O]2O- 2.149e-023 1.966e-023 -22.668 -22.706 -0.039 + H[14C][18O]O[18O]- 2.149e-023 1.966e-023 -22.668 -22.706 -0.039 + [14C]O2[18O]-2 1.917e-023 1.344e-023 -22.717 -22.872 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 4.782e-016 + O[18O] 4.772e-016 4.780e-016 -15.321 -15.321 0.001 + [18O]2 4.761e-019 4.768e-019 -18.322 -18.322 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.02 -126.88 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.85 -23.35 -1.50 [14C][18O]2 + [14C]H4(g) -137.02 -139.88 -2.86 [14C]H4 + [14C]O2(g) -16.48 -17.95 -1.47 [14C]O2 + [14C]O[18O](g) -18.86 -20.65 -1.79 [14C]O[18O] + [18O]2(g) -16.03 -18.32 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.01 -14.85 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.16 -9.45 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.95 -6.75 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.84 -12.15 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.07 -124.93 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.58 -39.73 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.03 -12.92 -2.89 O2 + O[18O](g) -12.73 -15.62 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 91. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 90. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 91. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.2000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 5.22e-019 5.22e-019 1.04e-015 + Ca[14C]O2[18O](s) 3.21e-021 3.21e-021 6.43e-018 + Ca[14C]O[18O]2(s) 6.59e-024 6.59e-024 1.32e-020 + Ca[14C][18O]3(s) 4.51e-027 3.51e-027 9.02e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9846 permil + R(13C) 1.11645e-002 -1.4077 permil + R(14C) 1.05430e-015 0.08966 pmc + R(18O) H2O(l) 1.99520e-003 -4.9861 permil + R(18O) OH- 1.92124e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.9861 permil + R(13C) CO2(aq) 1.10846e-002 -8.5536 permil + R(14C) CO2(aq) 1.03926e-015 0.088381 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9861 permil + R(13C) HCO3- 1.11810e-002 0.071865 permil + R(14C) HCO3- 1.05742e-015 0.089925 pmc + R(18O) CO3-2 1.99520e-003 -4.9861 permil + R(13C) CO3-2 1.11650e-002 -1.3633 permil + R(14C) CO3-2 1.05439e-015 0.089667 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.12031e-002 2.0527 permil + R(14C) Calcite 1.06161e-015 0.090282 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2321e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7283e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 6.157e-018 6.139e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.306 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.492e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 19 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.962 -124.962 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.649e-040 + H2 1.824e-040 1.827e-040 -39.739 -39.738 0.001 +O(0) 2.493e-013 + O2 1.241e-013 1.243e-013 -12.906 -12.905 0.001 + O[18O] 4.954e-016 4.962e-016 -15.305 -15.304 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.918 -126.917 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.946 -139.945 0.001 +[14C](4) 6.157e-018 + H[14C]O3- 4.973e-018 4.550e-018 -17.303 -17.342 -0.039 + [14C]O2 1.035e-018 1.037e-018 -17.985 -17.984 0.001 + CaH[14C]O3+ 1.050e-019 9.637e-020 -18.979 -19.016 -0.037 + H[14C][18O]O2- 9.922e-021 9.078e-021 -20.003 -20.042 -0.039 + H[14C]O[18O]O- 9.922e-021 9.078e-021 -20.003 -20.042 -0.039 + H[14C]O2[18O]- 9.922e-021 9.078e-021 -20.003 -20.042 -0.039 + Ca[14C]O3 5.757e-021 5.767e-021 -20.240 -20.239 0.001 + [14C]O[18O] 4.305e-021 4.312e-021 -20.366 -20.365 0.001 + [14C]O3-2 2.951e-021 2.068e-021 -20.530 -20.684 -0.154 + CaH[14C]O2[18O]+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 + CaH[14C][18O]O2+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 + CaH[14C]O[18O]O+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 + Ca[14C]O2[18O] 3.446e-023 3.452e-023 -22.463 -22.462 0.001 + H[14C][18O]2O- 1.980e-023 1.811e-023 -22.703 -22.742 -0.039 + H[14C][18O]O[18O]- 1.980e-023 1.811e-023 -22.703 -22.742 -0.039 + H[14C]O[18O]2- 1.980e-023 1.811e-023 -22.703 -22.742 -0.039 + [14C]O2[18O]-2 1.766e-023 1.238e-023 -22.753 -22.907 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 4.963e-016 + O[18O] 4.954e-016 4.962e-016 -15.305 -15.304 0.001 + [18O]2 4.942e-019 4.950e-019 -18.306 -18.305 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.06 -126.92 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.88 -23.38 -1.50 [14C][18O]2 + [14C]H4(g) -137.08 -139.94 -2.86 [14C]H4 + [14C]O2(g) -16.52 -17.98 -1.47 [14C]O2 + [14C]O[18O](g) -18.90 -20.68 -1.79 [14C]O[18O] + [18O]2(g) -16.02 -18.31 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.04 -14.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.19 -9.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.98 -6.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.88 -12.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.10 -124.96 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.59 -39.74 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.01 -12.91 -2.89 O2 + O[18O](g) -12.71 -15.61 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 92. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 91. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 92. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.2500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 4.81e-019 4.81e-019 9.61e-016 + Ca[14C]O2[18O](s) 2.96e-021 2.96e-021 5.92e-018 + Ca[14C]O[18O]2(s) 6.07e-024 6.07e-024 1.21e-020 + Ca[14C][18O]3(s) 4.16e-027 3.16e-027 8.31e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9844 permil + R(13C) 1.11645e-002 -1.4061 permil + R(14C) 9.71250e-016 0.082597 pmc + R(18O) H2O(l) 1.99520e-003 -4.986 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.986 permil + R(13C) CO2(aq) 1.10846e-002 -8.5521 permil + R(14C) CO2(aq) 9.57389e-016 0.081418 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.986 permil + R(13C) HCO3- 1.11810e-002 0.073373 permil + R(14C) HCO3- 9.74120e-016 0.082841 pmc + R(18O) CO3-2 1.99520e-003 -4.986 permil + R(13C) CO3-2 1.11650e-002 -1.3618 permil + R(14C) CO3-2 9.71326e-016 0.082604 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.12032e-002 2.0542 permil + R(14C) Calcite 9.77982e-016 0.08317 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5624e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 5.672e-018 5.655e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.310 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 29 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.989 -124.988 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.593e-040 + H2 1.797e-040 1.799e-040 -39.746 -39.745 0.001 +O(0) 2.570e-013 + O2 1.280e-013 1.282e-013 -12.893 -12.892 0.001 + O[18O] 5.108e-016 5.116e-016 -15.292 -15.291 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.944 -126.944 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -140.008 -140.007 0.001 +[14C](4) 5.672e-018 + H[14C]O3- 4.581e-018 4.192e-018 -17.339 -17.378 -0.039 + [14C]O2 9.537e-019 9.552e-019 -18.021 -18.020 0.001 + CaH[14C]O3+ 9.677e-020 8.878e-020 -19.014 -19.052 -0.037 + H[14C][18O]O2- 9.140e-021 8.363e-021 -20.039 -20.078 -0.039 + H[14C]O[18O]O- 9.140e-021 8.363e-021 -20.039 -20.078 -0.039 + H[14C]O2[18O]- 9.140e-021 8.363e-021 -20.039 -20.078 -0.039 + Ca[14C]O3 5.304e-021 5.313e-021 -20.275 -20.275 0.001 + [14C]O[18O] 3.966e-021 3.972e-021 -20.402 -20.401 0.001 + [14C]O3-2 2.718e-021 1.905e-021 -20.566 -20.720 -0.154 + CaH[14C]O2[18O]+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 + CaH[14C][18O]O2+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 + CaH[14C]O[18O]O+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 + Ca[14C]O2[18O] 3.175e-023 3.180e-023 -22.498 -22.498 0.001 + H[14C][18O]O[18O]- 1.824e-023 1.669e-023 -22.739 -22.778 -0.039 + H[14C]O[18O]2- 1.824e-023 1.669e-023 -22.739 -22.778 -0.039 + H[14C][18O]2O- 1.824e-023 1.669e-023 -22.739 -22.778 -0.039 + [14C]O2[18O]-2 1.627e-023 1.141e-023 -22.789 -22.943 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 5.118e-016 + O[18O] 5.108e-016 5.116e-016 -15.292 -15.291 0.001 + [18O]2 5.096e-019 5.104e-019 -18.293 -18.292 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.08 -126.94 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.92 -23.42 -1.50 [14C][18O]2 + [14C]H4(g) -137.15 -140.01 -2.86 [14C]H4 + [14C]O2(g) -16.55 -18.02 -1.47 [14C]O2 + [14C]O[18O](g) -18.93 -20.72 -1.79 [14C]O[18O] + [18O]2(g) -16.00 -18.29 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.08 -14.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.23 -9.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.02 -6.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.92 -12.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.13 -124.99 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.59 -39.74 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.00 -12.89 -2.89 O2 + O[18O](g) -12.70 -15.59 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 93. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 92. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 93. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.3000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 4.43e-019 4.43e-019 8.85e-016 + Ca[14C]O2[18O](s) 2.73e-021 2.73e-021 5.45e-018 + Ca[14C]O[18O]2(s) 5.60e-024 5.60e-024 1.12e-020 + Ca[14C][18O]3(s) 3.83e-027 2.83e-027 7.66e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9843 permil + R(13C) 1.11645e-002 -1.4048 permil + R(14C) 8.94738e-016 0.07609 pmc + R(18O) H2O(l) 1.99520e-003 -4.9858 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.9858 permil + R(13C) CO2(aq) 1.10846e-002 -8.5507 permil + R(14C) CO2(aq) 8.81969e-016 0.075005 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9858 permil + R(13C) HCO3- 1.11810e-002 0.074762 permil + R(14C) HCO3- 8.97382e-016 0.076315 pmc + R(18O) CO3-2 1.99520e-003 -4.9858 permil + R(13C) CO3-2 1.11650e-002 -1.3604 permil + R(14C) CO3-2 8.94808e-016 0.076096 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.12032e-002 2.0556 permil + R(14C) Calcite 9.00941e-016 0.076618 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2446e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6693e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 5.225e-018 5.210e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.312 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.009 -125.008 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.553e-040 + H2 1.776e-040 1.779e-040 -39.750 -39.750 0.001 +O(0) 2.629e-013 + O2 1.309e-013 1.312e-013 -12.883 -12.882 0.001 + O[18O] 5.225e-016 5.233e-016 -15.282 -15.281 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.964 -126.963 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -140.063 -140.063 0.001 +[14C](4) 5.225e-018 + H[14C]O3- 4.220e-018 3.861e-018 -17.375 -17.413 -0.039 + [14C]O2 8.785e-019 8.800e-019 -18.056 -18.056 0.001 + CaH[14C]O3+ 8.915e-020 8.179e-020 -19.050 -19.087 -0.037 + H[14C][18O]O2- 8.420e-021 7.704e-021 -20.075 -20.113 -0.039 + H[14C]O[18O]O- 8.420e-021 7.704e-021 -20.075 -20.113 -0.039 + H[14C]O2[18O]- 8.420e-021 7.704e-021 -20.075 -20.113 -0.039 + Ca[14C]O3 4.886e-021 4.894e-021 -20.311 -20.310 0.001 + [14C]O[18O] 3.653e-021 3.659e-021 -20.437 -20.437 0.001 + [14C]O3-2 2.504e-021 1.755e-021 -20.601 -20.756 -0.154 + CaH[14C]O2[18O]+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 + CaH[14C][18O]O2+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 + CaH[14C]O[18O]O+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 + Ca[14C]O2[18O] 2.925e-023 2.929e-023 -22.534 -22.533 0.001 + H[14C]O[18O]2- 1.680e-023 1.537e-023 -22.775 -22.813 -0.039 + H[14C][18O]2O- 1.680e-023 1.537e-023 -22.775 -22.813 -0.039 + H[14C][18O]O[18O]- 1.680e-023 1.537e-023 -22.775 -22.813 -0.039 + [14C]O2[18O]-2 1.499e-023 1.051e-023 -22.824 -22.979 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 5.235e-016 + O[18O] 5.225e-016 5.233e-016 -15.282 -15.281 0.001 + [18O]2 5.212e-019 5.221e-019 -18.283 -18.282 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.10 -126.96 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2 + [14C]H4(g) -137.20 -140.06 -2.86 [14C]H4 + [14C]O2(g) -16.59 -18.06 -1.47 [14C]O2 + [14C]O[18O](g) -18.97 -20.76 -1.79 [14C]O[18O] + [18O]2(g) -15.99 -18.28 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.12 -14.96 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.26 -9.56 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.05 -6.86 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.95 -12.26 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.15 -125.01 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.60 -39.75 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.99 -12.88 -2.89 O2 + O[18O](g) -12.69 -15.58 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 94. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 93. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 94. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.3500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 4.08e-019 4.08e-019 8.16e-016 + Ca[14C]O2[18O](s) 2.51e-021 2.51e-021 5.02e-018 + Ca[14C]O[18O]2(s) 5.16e-024 5.15e-024 1.03e-020 + Ca[14C][18O]3(s) 3.53e-027 2.53e-027 7.05e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9842 permil + R(13C) 1.11645e-002 -1.4035 permil + R(14C) 8.24254e-016 0.070096 pmc + R(18O) H2O(l) 1.99520e-003 -4.9857 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.9857 permil + R(13C) CO2(aq) 1.10846e-002 -8.5495 permil + R(14C) CO2(aq) 8.12491e-016 0.069096 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9857 permil + R(13C) HCO3- 1.11811e-002 0.076043 permil + R(14C) HCO3- 8.26690e-016 0.070303 pmc + R(18O) CO3-2 1.99520e-003 -4.9857 permil + R(13C) CO3-2 1.11650e-002 -1.3592 permil + R(14C) CO3-2 8.24319e-016 0.070102 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.12032e-002 2.0568 permil + R(14C) Calcite 8.29968e-016 0.070582 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2977e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5944e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 4.813e-018 4.799e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.317 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.048 -125.047 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.474e-040 + H2 1.737e-040 1.740e-040 -39.760 -39.760 0.001 +O(0) 2.750e-013 + O2 1.370e-013 1.372e-013 -12.863 -12.863 0.001 + O[18O] 5.465e-016 5.474e-016 -15.262 -15.262 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.003 -127.002 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -140.138 -140.137 0.001 +[14C](4) 4.813e-018 + H[14C]O3- 3.888e-018 3.557e-018 -17.410 -17.449 -0.039 + [14C]O2 8.093e-019 8.107e-019 -18.092 -18.091 0.001 + CaH[14C]O3+ 8.212e-020 7.534e-020 -19.086 -19.123 -0.037 + H[14C][18O]O2- 7.757e-021 7.097e-021 -20.110 -20.149 -0.039 + H[14C]O[18O]O- 7.757e-021 7.097e-021 -20.110 -20.149 -0.039 + H[14C]O2[18O]- 7.757e-021 7.097e-021 -20.110 -20.149 -0.039 + Ca[14C]O3 4.501e-021 4.509e-021 -20.347 -20.346 0.001 + [14C]O[18O] 3.365e-021 3.371e-021 -20.473 -20.472 0.001 + [14C]O3-2 2.307e-021 1.617e-021 -20.637 -20.791 -0.154 + CaH[14C]O2[18O]+ 1.639e-022 1.503e-022 -21.786 -21.823 -0.037 + CaH[14C][18O]O2+ 1.639e-022 1.503e-022 -21.786 -21.823 -0.037 + CaH[14C]O[18O]O+ 1.639e-022 1.503e-022 -21.786 -21.823 -0.037 + Ca[14C]O2[18O] 2.694e-023 2.699e-023 -22.570 -22.569 0.001 + H[14C][18O]2O- 1.548e-023 1.416e-023 -22.810 -22.849 -0.039 + H[14C][18O]O[18O]- 1.548e-023 1.416e-023 -22.810 -22.849 -0.039 + H[14C]O[18O]2- 1.548e-023 1.416e-023 -22.810 -22.849 -0.039 + [14C]O2[18O]-2 1.381e-023 9.679e-024 -22.860 -23.014 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 5.476e-016 + O[18O] 5.465e-016 5.474e-016 -15.262 -15.262 0.001 + [18O]2 5.452e-019 5.461e-019 -18.263 -18.263 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.14 -127.00 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.99 -23.49 -1.50 [14C][18O]2 + [14C]H4(g) -137.28 -140.14 -2.86 [14C]H4 + [14C]O2(g) -16.62 -18.09 -1.47 [14C]O2 + [14C]O[18O](g) -19.00 -20.79 -1.79 [14C]O[18O] + [18O]2(g) -15.97 -18.26 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.15 -15.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.30 -9.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.09 -6.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.99 -12.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.19 -125.05 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.61 -39.76 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.97 -12.86 -2.89 O2 + O[18O](g) -12.67 -15.56 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 95. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 94. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 95. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.4000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 3.76e-019 3.76e-019 7.51e-016 + Ca[14C]O2[18O](s) 2.31e-021 2.31e-021 4.63e-018 + Ca[14C]O[18O]2(s) 4.75e-024 4.75e-024 9.50e-021 + Ca[14C][18O]3(s) 3.25e-027 2.25e-027 6.50e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.984 permil + R(13C) 1.11645e-002 -1.4023 permil + R(14C) 7.59322e-016 0.064574 pmc + R(18O) H2O(l) 1.99520e-003 -4.9855 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.9855 permil + R(13C) CO2(aq) 1.10846e-002 -8.5483 permil + R(14C) CO2(aq) 7.48486e-016 0.063653 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9855 permil + R(13C) HCO3- 1.11811e-002 0.077223 permil + R(14C) HCO3- 7.61566e-016 0.064765 pmc + R(18O) CO3-2 1.99520e-003 -4.9855 permil + R(13C) CO3-2 1.11650e-002 -1.358 permil + R(14C) CO3-2 7.59382e-016 0.064579 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.12032e-002 2.058 permil + R(14C) Calcite 7.64586e-016 0.065022 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5963e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 4.434e-018 4.421e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.326 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.118 -125.117 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.336e-040 + H2 1.668e-040 1.671e-040 -39.778 -39.777 0.001 +O(0) 2.981e-013 + O2 1.485e-013 1.487e-013 -12.828 -12.828 0.001 + O[18O] 5.924e-016 5.934e-016 -15.227 -15.227 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.073 -127.072 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -140.244 -140.243 0.001 +[14C](4) 4.434e-018 + H[14C]O3- 3.581e-018 3.277e-018 -17.446 -17.485 -0.039 + [14C]O2 7.456e-019 7.468e-019 -18.128 -18.127 0.001 + CaH[14C]O3+ 7.566e-020 6.941e-020 -19.121 -19.159 -0.037 + H[14C][18O]O2- 7.146e-021 6.538e-021 -20.146 -20.185 -0.039 + H[14C]O[18O]O- 7.146e-021 6.538e-021 -20.146 -20.185 -0.039 + H[14C]O2[18O]- 7.146e-021 6.538e-021 -20.146 -20.185 -0.039 + Ca[14C]O3 4.147e-021 4.153e-021 -20.382 -20.382 0.001 + [14C]O[18O] 3.100e-021 3.105e-021 -20.509 -20.508 0.001 + [14C]O3-2 2.125e-021 1.490e-021 -20.673 -20.827 -0.154 + CaH[14C]O2[18O]+ 1.509e-022 1.385e-022 -21.821 -21.859 -0.037 + CaH[14C][18O]O2+ 1.509e-022 1.385e-022 -21.821 -21.859 -0.037 + CaH[14C]O[18O]O+ 1.509e-022 1.385e-022 -21.821 -21.859 -0.037 + Ca[14C]O2[18O] 2.482e-023 2.486e-023 -22.605 -22.604 0.001 + H[14C][18O]O[18O]- 1.426e-023 1.305e-023 -22.846 -22.885 -0.039 + H[14C]O[18O]2- 1.426e-023 1.305e-023 -22.846 -22.885 -0.039 + H[14C][18O]2O- 1.426e-023 1.305e-023 -22.846 -22.885 -0.039 + [14C]O2[18O]-2 1.272e-023 8.916e-024 -22.895 -23.050 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 5.936e-016 + O[18O] 5.924e-016 5.934e-016 -15.227 -15.227 0.001 + [18O]2 5.910e-019 5.920e-019 -18.228 -18.228 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.21 -127.07 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.02 -23.53 -1.50 [14C][18O]2 + [14C]H4(g) -137.38 -140.24 -2.86 [14C]H4 + [14C]O2(g) -16.66 -18.13 -1.47 [14C]O2 + [14C]O[18O](g) -19.04 -20.83 -1.79 [14C]O[18O] + [18O]2(g) -15.94 -18.23 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.19 -15.03 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.33 -9.63 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.12 -6.93 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.02 -12.33 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.26 -125.12 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.63 -39.78 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.94 -12.83 -2.89 O2 + O[18O](g) -12.64 -15.53 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 96. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 95. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 96. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.4500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 3.46e-019 3.46e-019 6.92e-016 + Ca[14C]O2[18O](s) 2.13e-021 2.13e-021 4.26e-018 + Ca[14C]O[18O]2(s) 4.38e-024 4.37e-024 8.75e-021 + Ca[14C][18O]3(s) 2.99e-027 1.99e-027 5.99e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9839 permil + R(13C) 1.11645e-002 -1.4012 permil + R(14C) 6.99506e-016 0.059487 pmc + R(18O) H2O(l) 1.99520e-003 -4.9854 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9854 permil + R(13C) CO2(aq) 1.10846e-002 -8.5472 permil + R(14C) CO2(aq) 6.89523e-016 0.058638 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9854 permil + R(13C) HCO3- 1.11811e-002 0.07831 permil + R(14C) HCO3- 7.01573e-016 0.059663 pmc + R(18O) CO3-2 1.99520e-003 -4.9854 permil + R(13C) CO3-2 1.11650e-002 -1.3569 permil + R(14C) CO3-2 6.99560e-016 0.059492 pmc + R(18O) Calcite 2.05265e-003 23.661 permil + R(13C) Calcite 1.12032e-002 2.0591 permil + R(14C) Calcite 7.04354e-016 0.0599 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.258e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6687e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 4.085e-018 4.073e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.305 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.950 -124.949 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.676e-040 + H2 1.838e-040 1.841e-040 -39.736 -39.735 0.001 +O(0) 2.456e-013 + O2 1.223e-013 1.225e-013 -12.912 -12.912 0.001 + O[18O] 4.881e-016 4.889e-016 -15.311 -15.311 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.905 -126.904 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -140.111 -140.110 0.001 +[14C](4) 4.085e-018 + H[14C]O3- 3.299e-018 3.019e-018 -17.482 -17.520 -0.039 + [14C]O2 6.868e-019 6.880e-019 -18.163 -18.162 0.001 + CaH[14C]O3+ 6.970e-020 6.394e-020 -19.157 -19.194 -0.037 + H[14C][18O]O2- 6.583e-021 6.023e-021 -20.182 -20.220 -0.039 + H[14C]O[18O]O- 6.583e-021 6.023e-021 -20.182 -20.220 -0.039 + H[14C]O2[18O]- 6.583e-021 6.023e-021 -20.182 -20.220 -0.039 + Ca[14C]O3 3.820e-021 3.826e-021 -20.418 -20.417 0.001 + [14C]O[18O] 2.856e-021 2.861e-021 -20.544 -20.544 0.001 + [14C]O3-2 1.958e-021 1.372e-021 -20.708 -20.863 -0.154 + CaH[14C]O2[18O]+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 + CaH[14C][18O]O2+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 + CaH[14C]O[18O]O+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 + Ca[14C]O2[18O] 2.286e-023 2.290e-023 -22.641 -22.640 0.001 + H[14C]O[18O]2- 1.313e-023 1.202e-023 -22.882 -22.920 -0.039 + H[14C][18O]2O- 1.313e-023 1.202e-023 -22.882 -22.920 -0.039 + H[14C][18O]O[18O]- 1.313e-023 1.202e-023 -22.882 -22.920 -0.039 + [14C]O2[18O]-2 1.172e-023 8.214e-024 -22.931 -23.085 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 4.891e-016 + O[18O] 4.881e-016 4.889e-016 -15.311 -15.311 0.001 + [18O]2 4.869e-019 4.877e-019 -18.313 -18.312 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.04 -126.90 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.06 -23.56 -1.50 [14C][18O]2 + [14C]H4(g) -137.25 -140.11 -2.86 [14C]H4 + [14C]O2(g) -16.69 -18.16 -1.47 [14C]O2 + [14C]O[18O](g) -19.08 -20.86 -1.79 [14C]O[18O] + [18O]2(g) -16.02 -18.31 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.22 -15.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.37 -9.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.16 -6.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.06 -12.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.09 -124.95 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.58 -39.73 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.02 -12.91 -2.89 O2 + O[18O](g) -12.72 -15.61 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 97. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 96. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 97. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.5000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 3.19e-019 3.19e-019 6.38e-016 + Ca[14C]O2[18O](s) 1.96e-021 1.96e-021 3.93e-018 + Ca[14C]O[18O]2(s) 4.03e-024 4.03e-024 8.06e-021 + Ca[14C][18O]3(s) 2.76e-027 1.76e-027 5.52e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9837 permil + R(13C) 1.11645e-002 -1.4002 permil + R(14C) 6.44401e-016 0.054801 pmc + R(18O) H2O(l) 1.99520e-003 -4.9853 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9853 permil + R(13C) CO2(aq) 1.10847e-002 -8.5462 permil + R(14C) CO2(aq) 6.35205e-016 0.054019 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9853 permil + R(13C) HCO3- 1.11811e-002 0.079312 permil + R(14C) HCO3- 6.46305e-016 0.054963 pmc + R(18O) CO3-2 1.99520e-003 -4.9853 permil + R(13C) CO3-2 1.11650e-002 -1.3559 permil + R(14C) CO3-2 6.44452e-016 0.054806 pmc + R(18O) Calcite 2.05265e-003 23.661 permil + R(13C) Calcite 1.12032e-002 2.0601 permil + R(14C) Calcite 6.48868e-016 0.055181 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2351e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6039e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 3.763e-018 3.752e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.301 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 21 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.921 -124.920 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.737e-040 + H2 1.869e-040 1.872e-040 -39.728 -39.728 0.001 +O(0) 2.376e-013 + O2 1.183e-013 1.185e-013 -12.927 -12.926 0.001 + O[18O] 4.722e-016 4.729e-016 -15.326 -15.325 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.876 -126.875 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -140.118 -140.117 0.001 +[14C](4) 3.763e-018 + H[14C]O3- 3.039e-018 2.781e-018 -17.517 -17.556 -0.039 + [14C]O2 6.327e-019 6.338e-019 -18.199 -18.198 0.001 + CaH[14C]O3+ 6.421e-020 5.890e-020 -19.192 -19.230 -0.037 + H[14C][18O]O2- 6.064e-021 5.549e-021 -20.217 -20.256 -0.039 + H[14C]O[18O]O- 6.064e-021 5.549e-021 -20.217 -20.256 -0.039 + H[14C]O2[18O]- 6.064e-021 5.549e-021 -20.217 -20.256 -0.039 + Ca[14C]O3 3.519e-021 3.525e-021 -20.454 -20.453 0.001 + [14C]O[18O] 2.631e-021 2.635e-021 -20.580 -20.579 0.001 + [14C]O3-2 1.804e-021 1.264e-021 -20.744 -20.898 -0.154 + CaH[14C]O2[18O]+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 + CaH[14C][18O]O2+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 + CaH[14C]O[18O]O+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 + Ca[14C]O2[18O] 2.106e-023 2.110e-023 -22.676 -22.676 0.001 + H[14C][18O]2O- 1.210e-023 1.107e-023 -22.917 -22.956 -0.039 + H[14C][18O]O[18O]- 1.210e-023 1.107e-023 -22.917 -22.956 -0.039 + H[14C]O[18O]2- 1.210e-023 1.107e-023 -22.917 -22.956 -0.039 + [14C]O2[18O]-2 1.080e-023 7.567e-024 -22.967 -23.121 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 4.731e-016 + O[18O] 4.722e-016 4.729e-016 -15.326 -15.325 0.001 + [18O]2 4.710e-019 4.718e-019 -18.327 -18.326 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.02 -126.88 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.09 -23.60 -1.50 [14C][18O]2 + [14C]H4(g) -137.26 -140.12 -2.86 [14C]H4 + [14C]O2(g) -16.73 -18.20 -1.47 [14C]O2 + [14C]O[18O](g) -19.11 -20.90 -1.79 [14C]O[18O] + [18O]2(g) -16.04 -18.33 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.26 -15.10 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.41 -9.70 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.20 -7.00 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.09 -12.40 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.06 -124.92 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.58 -39.73 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.03 -12.93 -2.89 O2 + O[18O](g) -12.73 -15.63 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 98. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 97. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 98. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.5500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.94e-019 2.94e-019 5.88e-016 + Ca[14C]O2[18O](s) 1.81e-021 1.81e-021 3.62e-018 + Ca[14C]O[18O]2(s) 3.71e-024 3.71e-024 7.43e-021 + Ca[14C][18O]3(s) 2.54e-027 1.54e-027 5.08e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9836 permil + R(13C) 1.11646e-002 -1.3993 permil + R(14C) 5.93638e-016 0.050484 pmc + R(18O) H2O(l) 1.99520e-003 -4.9851 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9851 permil + R(13C) CO2(aq) 1.10847e-002 -8.5453 permil + R(14C) CO2(aq) 5.85166e-016 0.049764 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9851 permil + R(13C) HCO3- 1.11811e-002 0.080235 permil + R(14C) HCO3- 5.95392e-016 0.050633 pmc + R(18O) CO3-2 1.99520e-003 -4.9851 permil + R(13C) CO3-2 1.11651e-002 -1.355 permil + R(14C) CO3-2 5.93684e-016 0.050488 pmc + R(18O) Calcite 2.05265e-003 23.661 permil + R(13C) Calcite 1.12032e-002 2.061 permil + R(14C) Calcite 5.97752e-016 0.050834 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6713e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 3.467e-018 3.456e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.295 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.871 -124.870 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.847e-040 + H2 1.923e-040 1.927e-040 -39.716 -39.715 0.001 +O(0) 2.243e-013 + O2 1.117e-013 1.119e-013 -12.952 -12.951 0.001 + O[18O] 4.457e-016 4.464e-016 -15.351 -15.350 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.826 -126.825 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -140.103 -140.103 0.001 +[14C](4) 3.467e-018 + H[14C]O3- 2.800e-018 2.562e-018 -17.553 -17.591 -0.039 + [14C]O2 5.829e-019 5.838e-019 -18.234 -18.234 0.001 + CaH[14C]O3+ 5.915e-020 5.426e-020 -19.228 -19.265 -0.037 + H[14C][18O]O2- 5.587e-021 5.112e-021 -20.253 -20.291 -0.039 + H[14C]O[18O]O- 5.587e-021 5.112e-021 -20.253 -20.291 -0.039 + H[14C]O2[18O]- 5.587e-021 5.112e-021 -20.253 -20.291 -0.039 + Ca[14C]O3 3.242e-021 3.247e-021 -20.489 -20.489 0.001 + [14C]O[18O] 2.424e-021 2.428e-021 -20.615 -20.615 0.001 + [14C]O3-2 1.662e-021 1.165e-021 -20.779 -20.934 -0.154 + CaH[14C]O2[18O]+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 + CaH[14C][18O]O2+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 + CaH[14C]O[18O]O+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 + Ca[14C]O2[18O] 1.940e-023 1.944e-023 -22.712 -22.711 0.001 + H[14C][18O]O[18O]- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 + H[14C]O[18O]2- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 + H[14C][18O]2O- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 + [14C]O2[18O]-2 9.945e-024 6.971e-024 -23.002 -23.157 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 4.465e-016 + O[18O] 4.457e-016 4.464e-016 -15.351 -15.350 0.001 + [18O]2 4.446e-019 4.453e-019 -18.352 -18.351 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.97 -126.83 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.13 -23.63 -1.50 [14C][18O]2 + [14C]H4(g) -137.24 -140.10 -2.86 [14C]H4 + [14C]O2(g) -16.77 -18.23 -1.47 [14C]O2 + [14C]O[18O](g) -19.15 -20.93 -1.79 [14C]O[18O] + [18O]2(g) -16.06 -18.35 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.29 -15.14 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.44 -9.74 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.23 -7.04 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.13 -12.44 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.01 -124.87 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.57 -39.72 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.06 -12.95 -2.89 O2 + O[18O](g) -12.76 -15.65 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 99. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 98. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 99. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.6000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.71e-019 2.71e-019 5.41e-016 + Ca[14C]O2[18O](s) 1.67e-021 1.67e-021 3.33e-018 + Ca[14C]O[18O]2(s) 3.42e-024 3.42e-024 6.84e-021 + Ca[14C][18O]3(s) 2.34e-027 1.34e-027 4.68e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9835 permil + R(13C) 1.11646e-002 -1.3984 permil + R(14C) 5.46873e-016 0.046507 pmc + R(18O) H2O(l) 1.99520e-003 -4.985 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.985 permil + R(13C) CO2(aq) 1.10847e-002 -8.5445 permil + R(14C) CO2(aq) 5.39068e-016 0.045844 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.985 permil + R(13C) HCO3- 1.11811e-002 0.081086 permil + R(14C) HCO3- 5.48489e-016 0.046645 pmc + R(18O) CO3-2 1.99520e-003 -4.985 permil + R(13C) CO3-2 1.11651e-002 -1.3541 permil + R(14C) CO3-2 5.46916e-016 0.046511 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.12033e-002 2.0619 permil + R(14C) Calcite 5.50664e-016 0.04683 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2153e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7937e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.519e-005 6.500e-005 + [14C] 3.193e-018 3.184e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.281 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.759 -124.758 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.102e-040 + H2 2.051e-040 2.054e-040 -39.688 -39.687 0.001 +O(0) 1.972e-013 + O2 9.822e-014 9.838e-014 -13.008 -13.007 0.001 + O[18O] 3.919e-016 3.926e-016 -15.407 -15.406 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.714 -126.714 0.001 +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -140.027 -140.027 0.001 +[14C](4) 3.193e-018 + H[14C]O3- 2.579e-018 2.360e-018 -17.588 -17.627 -0.039 + [14C]O2 5.370e-019 5.379e-019 -18.270 -18.269 0.001 + CaH[14C]O3+ 5.449e-020 4.999e-020 -19.264 -19.301 -0.037 + H[14C][18O]O2- 5.146e-021 4.709e-021 -20.288 -20.327 -0.039 + H[14C]O[18O]O- 5.146e-021 4.709e-021 -20.288 -20.327 -0.039 + H[14C]O2[18O]- 5.146e-021 4.709e-021 -20.288 -20.327 -0.039 + Ca[14C]O3 2.986e-021 2.991e-021 -20.525 -20.524 0.001 + [14C]O[18O] 2.233e-021 2.237e-021 -20.651 -20.650 0.001 + [14C]O3-2 1.531e-021 1.073e-021 -20.815 -20.969 -0.154 + CaH[14C]O2[18O]+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 + CaH[14C][18O]O2+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 + CaH[14C]O[18O]O+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 + Ca[14C]O2[18O] 1.788e-023 1.790e-023 -22.748 -22.747 0.001 + H[14C]O[18O]2- 1.027e-023 9.395e-024 -22.989 -23.027 -0.039 + H[14C][18O]2O- 1.027e-023 9.395e-024 -22.989 -23.027 -0.039 + H[14C][18O]O[18O]- 1.027e-023 9.395e-024 -22.989 -23.027 -0.039 + [14C]O2[18O]-2 9.162e-024 6.422e-024 -23.038 -23.192 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 3.927e-016 + O[18O] 3.919e-016 3.926e-016 -15.407 -15.406 0.001 + [18O]2 3.910e-019 3.916e-019 -18.408 -18.407 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.85 -126.71 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.17 -23.67 -1.50 [14C][18O]2 + [14C]H4(g) -137.17 -140.03 -2.86 [14C]H4 + [14C]O2(g) -16.80 -18.27 -1.47 [14C]O2 + [14C]O[18O](g) -19.18 -20.97 -1.79 [14C]O[18O] + [18O]2(g) -16.12 -18.41 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.33 -15.18 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.48 -9.77 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.27 -7.07 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.16 -12.48 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.90 -124.76 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.54 -39.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.11 -13.01 -2.89 O2 + O[18O](g) -12.81 -15.71 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 100. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 99. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 100. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.6500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.49e-019 2.49e-019 4.99e-016 + Ca[14C]O2[18O](s) 1.54e-021 1.54e-021 3.07e-018 + Ca[14C]O[18O]2(s) 3.15e-024 3.15e-024 6.30e-021 + Ca[14C][18O]3(s) 2.16e-027 1.16e-027 4.31e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9833 permil + R(13C) 1.11646e-002 -1.3977 permil + R(14C) 5.03792e-016 0.042844 pmc + R(18O) H2O(l) 1.99520e-003 -4.9848 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9848 permil + R(13C) CO2(aq) 1.10847e-002 -8.5437 permil + R(14C) CO2(aq) 4.96602e-016 0.042232 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9848 permil + R(13C) HCO3- 1.11811e-002 0.08187 permil + R(14C) HCO3- 5.05281e-016 0.04297 pmc + R(18O) CO3-2 1.99520e-003 -4.9848 permil + R(13C) CO3-2 1.11651e-002 -1.3533 permil + R(14C) CO3-2 5.03832e-016 0.042847 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.12033e-002 2.0627 permil + R(14C) Calcite 5.07284e-016 0.043141 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2501e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6226e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.520e-005 6.500e-005 + [14C] 2.942e-018 2.933e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.265 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.631 -124.630 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.416e-040 + H2 2.208e-040 2.212e-040 -39.656 -39.655 0.001 +O(0) 1.701e-013 + O2 8.473e-014 8.487e-014 -13.072 -13.071 0.001 + O[18O] 3.381e-016 3.387e-016 -15.471 -15.470 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.586 -126.585 0.001 +[13C](4) 6.520e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.935 -139.934 0.001 +[14C](4) 2.942e-018 + H[14C]O3- 2.376e-018 2.174e-018 -17.624 -17.663 -0.039 + [14C]O2 4.947e-019 4.955e-019 -18.306 -18.305 0.001 + CaH[14C]O3+ 5.020e-020 4.605e-020 -19.299 -19.337 -0.037 + H[14C][18O]O2- 4.741e-021 4.338e-021 -20.324 -20.363 -0.039 + H[14C]O[18O]O- 4.741e-021 4.338e-021 -20.324 -20.363 -0.039 + H[14C]O2[18O]- 4.741e-021 4.338e-021 -20.324 -20.363 -0.039 + Ca[14C]O3 2.751e-021 2.756e-021 -20.560 -20.560 0.001 + [14C]O[18O] 2.057e-021 2.060e-021 -20.687 -20.686 0.001 + [14C]O3-2 1.410e-021 9.883e-022 -20.851 -21.005 -0.154 + CaH[14C]O2[18O]+ 1.002e-022 9.188e-023 -21.999 -22.037 -0.037 + CaH[14C][18O]O2+ 1.002e-022 9.188e-023 -21.999 -22.037 -0.037 + CaH[14C]O[18O]O+ 1.002e-022 9.188e-023 -21.999 -22.037 -0.037 + Ca[14C]O2[18O] 1.647e-023 1.649e-023 -22.783 -22.783 0.001 + H[14C][18O]2O- 9.459e-024 8.655e-024 -23.024 -23.063 -0.039 + H[14C][18O]O[18O]- 9.459e-024 8.655e-024 -23.024 -23.063 -0.039 + H[14C]O[18O]2- 9.459e-024 8.655e-024 -23.024 -23.063 -0.039 + [14C]O2[18O]-2 8.440e-024 5.916e-024 -23.074 -23.228 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 3.388e-016 + O[18O] 3.381e-016 3.387e-016 -15.471 -15.470 0.001 + [18O]2 3.373e-019 3.379e-019 -18.472 -18.471 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.73 -126.59 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.20 -23.70 -1.50 [14C][18O]2 + [14C]H4(g) -137.07 -139.93 -2.86 [14C]H4 + [14C]O2(g) -16.84 -18.30 -1.47 [14C]O2 + [14C]O[18O](g) -19.22 -21.00 -1.79 [14C]O[18O] + [18O]2(g) -16.18 -18.47 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.37 -15.21 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.51 -9.81 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.30 -7.11 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.20 -12.51 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.77 -124.63 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.51 -39.66 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.18 -13.07 -2.89 O2 + O[18O](g) -12.88 -15.77 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 101. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 100. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 101. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.7000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.30e-019 2.30e-019 4.59e-016 + Ca[14C]O2[18O](s) 1.41e-021 1.41e-021 2.83e-018 + Ca[14C]O[18O]2(s) 2.90e-024 2.90e-024 5.81e-021 + Ca[14C][18O]3(s) 1.99e-027 9.86e-028 3.97e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9832 permil + R(13C) 1.11646e-002 -1.3969 permil + R(14C) 4.64105e-016 0.039469 pmc + R(18O) H2O(l) 1.99520e-003 -4.9847 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9847 permil + R(13C) CO2(aq) 1.10847e-002 -8.543 permil + R(14C) CO2(aq) 4.57482e-016 0.038905 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99520e-003 -4.9847 permil + R(13C) HCO3- 1.11811e-002 0.082592 permil + R(14C) HCO3- 4.65477e-016 0.039585 pmc + R(18O) CO3-2 1.99520e-003 -4.9847 permil + R(13C) CO3-2 1.11651e-002 -1.3526 permil + R(14C) CO3-2 4.64142e-016 0.039472 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.12033e-002 2.0634 permil + R(14C) Calcite 4.67322e-016 0.039742 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2607e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5706e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.520e-005 6.500e-005 + [14C] 2.710e-018 2.702e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.246 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 37 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.477 -124.476 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.825e-040 + H2 2.412e-040 2.416e-040 -39.618 -39.617 0.001 +O(0) 1.425e-013 + O2 7.099e-014 7.110e-014 -13.149 -13.148 0.001 + O[18O] 2.833e-016 2.837e-016 -15.548 -15.547 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.432 -126.432 0.001 +[13C](4) 6.520e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.817 -139.816 0.001 +[14C](4) 2.710e-018 + H[14C]O3- 2.189e-018 2.003e-018 -17.660 -17.698 -0.039 + [14C]O2 4.557e-019 4.564e-019 -18.341 -18.341 0.001 + CaH[14C]O3+ 4.624e-020 4.242e-020 -19.335 -19.372 -0.037 + H[14C][18O]O2- 4.368e-021 3.996e-021 -20.360 -20.398 -0.039 + H[14C]O[18O]O- 4.368e-021 3.996e-021 -20.360 -20.398 -0.039 + H[14C]O2[18O]- 4.368e-021 3.996e-021 -20.360 -20.398 -0.039 + Ca[14C]O3 2.534e-021 2.539e-021 -20.596 -20.595 0.001 + [14C]O[18O] 1.895e-021 1.898e-021 -20.722 -20.722 0.001 + [14C]O3-2 1.299e-021 9.105e-022 -20.886 -21.041 -0.154 + CaH[14C]O2[18O]+ 9.226e-023 8.464e-023 -22.035 -22.072 -0.037 + CaH[14C][18O]O2+ 9.226e-023 8.464e-023 -22.035 -22.072 -0.037 + CaH[14C]O[18O]O+ 9.226e-023 8.464e-023 -22.035 -22.072 -0.037 + Ca[14C]O2[18O] 1.517e-023 1.520e-023 -22.819 -22.818 0.001 + H[14C][18O]O[18O]- 8.714e-024 7.973e-024 -23.060 -23.098 -0.039 + H[14C]O[18O]2- 8.714e-024 7.973e-024 -23.060 -23.098 -0.039 + H[14C][18O]2O- 8.714e-024 7.973e-024 -23.060 -23.098 -0.039 + [14C]O2[18O]-2 7.775e-024 5.450e-024 -23.109 -23.264 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.838e-016 + O[18O] 2.833e-016 2.837e-016 -15.548 -15.547 0.001 + [18O]2 2.826e-019 2.830e-019 -18.549 -18.548 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.57 -126.43 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.24 -23.74 -1.50 [14C][18O]2 + [14C]H4(g) -136.96 -139.82 -2.86 [14C]H4 + [14C]O2(g) -16.87 -18.34 -1.47 [14C]O2 + [14C]O[18O](g) -19.25 -21.04 -1.79 [14C]O[18O] + [18O]2(g) -16.26 -18.55 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.40 -15.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.55 -9.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.34 -7.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.24 -12.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.62 -124.48 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.47 -39.62 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.26 -13.15 -2.89 O2 + O[18O](g) -12.96 -15.85 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 102. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 101. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 102. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.7500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.12e-019 2.12e-019 4.23e-016 + Ca[14C]O2[18O](s) 1.30e-021 1.30e-021 2.61e-018 + Ca[14C]O[18O]2(s) 2.67e-024 2.67e-024 5.35e-021 + Ca[14C][18O]3(s) 1.83e-027 8.30e-028 3.66e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9831 permil + R(13C) 1.11646e-002 -1.3963 permil + R(14C) 4.27545e-016 0.036359 pmc + R(18O) H2O(l) 1.99520e-003 -4.9846 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9846 permil + R(13C) CO2(aq) 1.10847e-002 -8.5423 permil + R(14C) CO2(aq) 4.21443e-016 0.03584 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99520e-003 -4.9846 permil + R(13C) HCO3- 1.11811e-002 0.083258 permil + R(14C) HCO3- 4.28808e-016 0.036467 pmc + R(18O) CO3-2 1.99520e-003 -4.9846 permil + R(13C) CO3-2 1.11651e-002 -1.3519 permil + R(14C) CO3-2 4.27578e-016 0.036362 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.12033e-002 2.0641 permil + R(14C) Calcite 4.30508e-016 0.036611 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2469e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.763e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.520e-005 6.500e-005 + [14C] 2.497e-018 2.489e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.228 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.335 -124.334 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.236e-040 + H2 2.618e-040 2.622e-040 -39.582 -39.581 0.001 +O(0) 1.211e-013 + O2 6.029e-014 6.039e-014 -13.220 -13.219 0.001 + O[18O] 2.406e-016 2.410e-016 -15.619 -15.618 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.290 -126.290 0.001 +[13C](4) 6.520e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.710 -139.710 0.001 +[14C](4) 2.497e-018 + H[14C]O3- 2.017e-018 1.845e-018 -17.695 -17.734 -0.039 + [14C]O2 4.198e-019 4.205e-019 -18.377 -18.376 0.001 + CaH[14C]O3+ 4.260e-020 3.908e-020 -19.371 -19.408 -0.037 + H[14C][18O]O2- 4.023e-021 3.681e-021 -20.395 -20.434 -0.039 + H[14C]O[18O]O- 4.023e-021 3.681e-021 -20.395 -20.434 -0.039 + H[14C]O2[18O]- 4.023e-021 3.681e-021 -20.395 -20.434 -0.039 + Ca[14C]O3 2.335e-021 2.339e-021 -20.632 -20.631 0.001 + [14C]O[18O] 1.746e-021 1.749e-021 -20.758 -20.757 0.001 + [14C]O3-2 1.197e-021 8.388e-022 -20.922 -21.076 -0.154 + CaH[14C]O2[18O]+ 8.499e-023 7.798e-023 -22.071 -22.108 -0.037 + CaH[14C][18O]O2+ 8.499e-023 7.798e-023 -22.071 -22.108 -0.037 + CaH[14C]O[18O]O+ 8.499e-023 7.798e-023 -22.071 -22.108 -0.037 + Ca[14C]O2[18O] 1.398e-023 1.400e-023 -22.855 -22.854 0.001 + H[14C]O[18O]2- 8.028e-024 7.345e-024 -23.095 -23.134 -0.039 + H[14C][18O]2O- 8.028e-024 7.345e-024 -23.095 -23.134 -0.039 + H[14C][18O]O[18O]- 8.028e-024 7.345e-024 -23.095 -23.134 -0.039 + [14C]O2[18O]-2 7.163e-024 5.020e-024 -23.145 -23.299 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.411e-016 + O[18O] 2.406e-016 2.410e-016 -15.619 -15.618 0.001 + [18O]2 2.400e-019 2.404e-019 -18.620 -18.619 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.27 -23.78 -1.50 [14C][18O]2 + [14C]H4(g) -136.85 -139.71 -2.86 [14C]H4 + [14C]O2(g) -16.91 -18.38 -1.47 [14C]O2 + [14C]O[18O](g) -19.29 -21.08 -1.79 [14C]O[18O] + [18O]2(g) -16.33 -18.62 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.44 -15.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.58 -9.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.37 -7.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.27 -12.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.47 -124.33 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.43 -39.58 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.33 -13.22 -2.89 O2 + O[18O](g) -13.03 -15.92 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 103. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 102. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 103. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.8000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.95e-019 1.95e-019 3.90e-016 + Ca[14C]O2[18O](s) 1.20e-021 1.20e-021 2.40e-018 + Ca[14C]O[18O]2(s) 2.46e-024 2.46e-024 4.93e-021 + Ca[14C][18O]3(s) 1.69e-027 6.86e-028 3.37e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9829 permil + R(13C) 1.11646e-002 -1.3957 permil + R(14C) 3.93864e-016 0.033495 pmc + R(18O) H2O(l) 1.99521e-003 -4.9844 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(18O) O2(aq) 1.99521e-003 -4.9844 permil + R(13C) CO2(aq) 1.10847e-002 -8.5417 permil + R(14C) CO2(aq) 3.88243e-016 0.033017 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9844 permil + R(13C) HCO3- 1.11811e-002 0.083871 permil + R(14C) HCO3- 3.95028e-016 0.033594 pmc + R(18O) CO3-2 1.99521e-003 -4.9844 permil + R(13C) CO3-2 1.11651e-002 -1.3513 permil + R(14C) CO3-2 3.93895e-016 0.033498 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.12033e-002 2.0647 permil + R(14C) Calcite 3.96594e-016 0.033727 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2425e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6543e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.520e-005 6.500e-005 + [14C] 2.300e-018 2.293e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.197 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.493e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.086 -124.085 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.044e-040 + H2 3.022e-040 3.027e-040 -39.520 -39.519 0.001 +O(0) 9.084e-014 + O2 4.524e-014 4.532e-014 -13.344 -13.344 0.001 + O[18O] 1.805e-016 1.808e-016 -15.743 -15.743 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.041 -126.040 0.001 +[13C](4) 6.520e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.497 -139.496 0.001 +[14C](4) 2.300e-018 + H[14C]O3- 1.858e-018 1.700e-018 -17.731 -17.770 -0.039 + [14C]O2 3.867e-019 3.874e-019 -18.413 -18.412 0.001 + CaH[14C]O3+ 3.924e-020 3.600e-020 -19.406 -19.444 -0.037 + H[14C][18O]O2- 3.707e-021 3.391e-021 -20.431 -20.470 -0.039 + H[14C]O[18O]O- 3.707e-021 3.391e-021 -20.431 -20.470 -0.039 + H[14C]O2[18O]- 3.707e-021 3.391e-021 -20.431 -20.470 -0.039 + Ca[14C]O3 2.151e-021 2.154e-021 -20.667 -20.667 0.001 + [14C]O[18O] 1.608e-021 1.611e-021 -20.794 -20.793 0.001 + [14C]O3-2 1.102e-021 7.727e-022 -20.958 -21.112 -0.154 + CaH[14C]O2[18O]+ 7.830e-023 7.183e-023 -22.106 -22.144 -0.037 + CaH[14C][18O]O2+ 7.830e-023 7.183e-023 -22.106 -22.144 -0.037 + CaH[14C]O[18O]O+ 7.830e-023 7.183e-023 -22.106 -22.144 -0.037 + Ca[14C]O2[18O] 1.287e-023 1.290e-023 -22.890 -22.890 0.001 + H[14C][18O]2O- 7.395e-024 6.767e-024 -23.131 -23.170 -0.039 + H[14C][18O]O[18O]- 7.395e-024 6.767e-024 -23.131 -23.170 -0.039 + H[14C]O[18O]2- 7.395e-024 6.767e-024 -23.131 -23.170 -0.039 + [14C]O2[18O]-2 6.599e-024 4.625e-024 -23.181 -23.335 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 1.809e-016 + O[18O] 1.805e-016 1.808e-016 -15.743 -15.743 0.001 + [18O]2 1.801e-019 1.804e-019 -18.744 -18.744 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.18 -126.04 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.31 -23.81 -1.50 [14C][18O]2 + [14C]H4(g) -136.64 -139.50 -2.86 [14C]H4 + [14C]O2(g) -16.94 -18.41 -1.47 [14C]O2 + [14C]O[18O](g) -19.32 -21.11 -1.79 [14C]O[18O] + [18O]2(g) -16.45 -18.74 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.47 -15.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.62 -9.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.41 -7.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.31 -12.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.22 -124.08 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.37 -39.52 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.45 -13.34 -2.89 O2 + O[18O](g) -13.15 -16.04 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 104. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 103. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 104. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.8500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.80e-019 1.80e-019 3.59e-016 + Ca[14C]O2[18O](s) 1.11e-021 1.11e-021 2.21e-018 + Ca[14C]O[18O]2(s) 2.27e-024 2.27e-024 4.54e-021 + Ca[14C][18O]3(s) 1.55e-027 5.53e-028 3.11e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9828 permil + R(13C) 1.11646e-002 -1.3951 permil + R(14C) 3.62837e-016 0.030856 pmc + R(18O) H2O(l) 1.99521e-003 -4.9843 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(18O) O2(aq) 1.99521e-003 -4.9843 permil + R(13C) CO2(aq) 1.10847e-002 -8.5411 permil + R(14C) CO2(aq) 3.57659e-016 0.030416 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9843 permil + R(13C) HCO3- 1.11811e-002 0.084437 permil + R(14C) HCO3- 3.63909e-016 0.030948 pmc + R(18O) CO3-2 1.99521e-003 -4.9843 permil + R(13C) CO3-2 1.11651e-002 -1.3508 permil + R(14C) CO3-2 3.62865e-016 0.030859 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.12033e-002 2.0653 permil + R(14C) Calcite 3.65352e-016 0.03107 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2338e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5813e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.520e-005 6.500e-005 + [14C] 2.119e-018 2.113e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.193 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.524e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.051 -124.050 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.167e-040 + H2 3.084e-040 3.089e-040 -39.511 -39.510 0.001 +O(0) 8.724e-014 + O2 4.345e-014 4.352e-014 -13.362 -13.361 0.001 + O[18O] 1.734e-016 1.737e-016 -15.761 -15.760 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.006 -126.005 0.001 +[13C](4) 6.520e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.497 -139.496 0.001 +[14C](4) 2.119e-018 + H[14C]O3- 1.711e-018 1.566e-018 -17.767 -17.805 -0.039 + [14C]O2 3.563e-019 3.569e-019 -18.448 -18.448 0.001 + CaH[14C]O3+ 3.615e-020 3.317e-020 -19.442 -19.479 -0.037 + H[14C][18O]O2- 3.415e-021 3.124e-021 -20.467 -20.505 -0.039 + H[14C]O[18O]O- 3.415e-021 3.124e-021 -20.467 -20.505 -0.039 + H[14C]O2[18O]- 3.415e-021 3.124e-021 -20.467 -20.505 -0.039 + Ca[14C]O3 1.981e-021 1.985e-021 -20.703 -20.702 0.001 + [14C]O[18O] 1.481e-021 1.484e-021 -20.829 -20.829 0.001 + [14C]O3-2 1.016e-021 7.118e-022 -20.993 -21.148 -0.154 + CaH[14C]O2[18O]+ 7.213e-023 6.617e-023 -22.142 -22.179 -0.037 + CaH[14C][18O]O2+ 7.213e-023 6.617e-023 -22.142 -22.179 -0.037 + CaH[14C]O[18O]O+ 7.213e-023 6.617e-023 -22.142 -22.179 -0.037 + Ca[14C]O2[18O] 1.186e-023 1.188e-023 -22.926 -22.925 0.001 + H[14C][18O]O[18O]- 6.813e-024 6.234e-024 -23.167 -23.205 -0.039 + H[14C]O[18O]2- 6.813e-024 6.234e-024 -23.167 -23.205 -0.039 + H[14C][18O]2O- 6.813e-024 6.234e-024 -23.167 -23.205 -0.039 + [14C]O2[18O]-2 6.079e-024 4.261e-024 -23.216 -23.371 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 1.737e-016 + O[18O] 1.734e-016 1.737e-016 -15.761 -15.760 0.001 + [18O]2 1.730e-019 1.732e-019 -18.762 -18.761 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.15 -126.01 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.34 -23.85 -1.50 [14C][18O]2 + [14C]H4(g) -136.64 -139.50 -2.86 [14C]H4 + [14C]O2(g) -16.98 -18.45 -1.47 [14C]O2 + [14C]O[18O](g) -19.36 -21.15 -1.79 [14C]O[18O] + [18O]2(g) -16.47 -18.76 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.51 -15.35 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.66 -9.95 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.44 -7.25 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.34 -12.65 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.19 -124.05 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.36 -39.51 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.47 -13.36 -2.89 O2 + O[18O](g) -13.17 -16.06 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 105. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 104. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 105. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.9000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.65e-019 1.65e-019 3.31e-016 + Ca[14C]O2[18O](s) 1.02e-021 1.02e-021 2.04e-018 + Ca[14C]O[18O]2(s) 2.09e-024 2.09e-024 4.18e-021 + Ca[14C][18O]3(s) 1.43e-027 4.30e-028 2.86e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9826 permil + R(13C) 1.11646e-002 -1.3946 permil + R(14C) 3.34254e-016 0.028426 pmc + R(18O) H2O(l) 1.99521e-003 -4.9842 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(18O) O2(aq) 1.99521e-003 -4.9842 permil + R(13C) CO2(aq) 1.10847e-002 -8.5406 permil + R(14C) CO2(aq) 3.29484e-016 0.02802 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9842 permil + R(13C) HCO3- 1.11811e-002 0.084958 permil + R(14C) HCO3- 3.35242e-016 0.02851 pmc + R(18O) CO3-2 1.99521e-003 -4.9842 permil + R(13C) CO3-2 1.11651e-002 -1.3503 permil + R(14C) CO3-2 3.34280e-016 0.028428 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.12033e-002 2.0658 permil + R(14C) Calcite 3.36571e-016 0.028623 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.273e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7539e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.520e-005 6.500e-005 + [14C] 1.952e-018 1.946e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.207 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.533e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.165 -124.165 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.773e-040 + H2 2.887e-040 2.891e-040 -39.540 -39.539 0.001 +O(0) 9.957e-014 + O2 4.959e-014 4.967e-014 -13.305 -13.304 0.001 + O[18O] 1.979e-016 1.982e-016 -15.704 -15.703 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.121 -126.120 0.001 +[13C](4) 6.520e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.647 -139.647 0.001 +[14C](4) 1.952e-018 + H[14C]O3- 1.577e-018 1.443e-018 -17.802 -17.841 -0.039 + [14C]O2 3.282e-019 3.287e-019 -18.484 -18.483 0.001 + CaH[14C]O3+ 3.330e-020 3.055e-020 -19.478 -19.515 -0.037 + H[14C][18O]O2- 3.146e-021 2.878e-021 -20.502 -20.541 -0.039 + H[14C]O[18O]O- 3.146e-021 2.878e-021 -20.502 -20.541 -0.039 + H[14C]O2[18O]- 3.146e-021 2.878e-021 -20.502 -20.541 -0.039 + Ca[14C]O3 1.825e-021 1.828e-021 -20.739 -20.738 0.001 + [14C]O[18O] 1.365e-021 1.367e-021 -20.865 -20.864 0.001 + [14C]O3-2 9.355e-022 6.557e-022 -21.029 -21.183 -0.154 + CaH[14C]O2[18O]+ 6.645e-023 6.096e-023 -22.178 -22.215 -0.037 + CaH[14C][18O]O2+ 6.645e-023 6.096e-023 -22.178 -22.215 -0.037 + CaH[14C]O[18O]O+ 6.645e-023 6.096e-023 -22.178 -22.215 -0.037 + Ca[14C]O2[18O] 1.093e-023 1.094e-023 -22.962 -22.961 0.001 + H[14C]O[18O]2- 6.276e-024 5.743e-024 -23.202 -23.241 -0.039 + H[14C][18O]2O- 6.276e-024 5.743e-024 -23.202 -23.241 -0.039 + H[14C][18O]O[18O]- 6.276e-024 5.743e-024 -23.202 -23.241 -0.039 + [14C]O2[18O]-2 5.600e-024 3.925e-024 -23.252 -23.406 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 1.983e-016 + O[18O] 1.979e-016 1.982e-016 -15.704 -15.703 0.001 + [18O]2 1.974e-019 1.977e-019 -18.705 -18.704 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.26 -126.12 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.38 -23.88 -1.50 [14C][18O]2 + [14C]H4(g) -136.79 -139.65 -2.86 [14C]H4 + [14C]O2(g) -17.01 -18.48 -1.47 [14C]O2 + [14C]O[18O](g) -19.40 -21.18 -1.79 [14C]O[18O] + [18O]2(g) -16.41 -18.70 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.54 -15.39 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.69 -9.99 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.48 -7.29 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.38 -12.69 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.30 -124.16 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.39 -39.54 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.41 -13.30 -2.89 O2 + O[18O](g) -13.11 -16.00 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 106. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 105. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 106. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.9500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.52e-019 1.52e-019 3.05e-016 + Ca[14C]O2[18O](s) 9.38e-022 9.38e-022 1.88e-018 + Ca[14C]O[18O]2(s) 1.93e-024 1.92e-024 3.85e-021 + Ca[14C][18O]3(s) 1.32e-027 3.18e-028 2.64e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9825 permil + R(13C) 1.11646e-002 -1.3941 permil + R(14C) 3.07923e-016 0.026186 pmc + R(18O) H2O(l) 1.99521e-003 -4.984 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(18O) O2(aq) 1.99521e-003 -4.984 permil + R(13C) CO2(aq) 1.10847e-002 -8.5401 permil + R(14C) CO2(aq) 3.03528e-016 0.025813 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.984 permil + R(13C) HCO3- 1.11812e-002 0.085438 permil + R(14C) HCO3- 3.08833e-016 0.026264 pmc + R(18O) CO3-2 1.99521e-003 -4.984 permil + R(13C) CO3-2 1.11651e-002 -1.3498 permil + R(14C) CO3-2 3.07947e-016 0.026188 pmc + R(18O) Calcite 2.05265e-003 23.663 permil + R(13C) Calcite 1.12033e-002 2.0663 permil + R(14C) Calcite 3.10057e-016 0.026368 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2636e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.605e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.520e-005 6.500e-005 + [14C] 1.798e-018 1.793e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.168 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.533e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.855 -123.855 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.901e-040 + H2 3.450e-040 3.456e-040 -39.462 -39.461 0.001 +O(0) 6.968e-014 + O2 3.470e-014 3.476e-014 -13.460 -13.459 0.001 + O[18O] 1.385e-016 1.387e-016 -15.859 -15.858 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.811 -125.810 0.001 +[13C](4) 6.520e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -139.373 -139.372 0.001 +[14C](4) 1.798e-018 + H[14C]O3- 1.452e-018 1.329e-018 -17.838 -17.877 -0.039 + [14C]O2 3.023e-019 3.028e-019 -18.519 -18.519 0.001 + CaH[14C]O3+ 3.068e-020 2.815e-020 -19.513 -19.551 -0.037 + H[14C][18O]O2- 2.898e-021 2.651e-021 -20.538 -20.577 -0.039 + H[14C]O[18O]O- 2.898e-021 2.651e-021 -20.538 -20.577 -0.039 + H[14C]O2[18O]- 2.898e-021 2.651e-021 -20.538 -20.577 -0.039 + Ca[14C]O3 1.682e-021 1.684e-021 -20.774 -20.774 0.001 + [14C]O[18O] 1.257e-021 1.259e-021 -20.901 -20.900 0.001 + [14C]O3-2 8.619e-022 6.041e-022 -21.065 -21.219 -0.154 + CaH[14C]O2[18O]+ 6.121e-023 5.616e-023 -22.213 -22.251 -0.037 + CaH[14C][18O]O2+ 6.121e-023 5.616e-023 -22.213 -22.251 -0.037 + CaH[14C]O[18O]O+ 6.121e-023 5.616e-023 -22.213 -22.251 -0.037 + Ca[14C]O2[18O] 1.007e-023 1.008e-023 -22.997 -22.996 0.001 + H[14C][18O]2O- 5.782e-024 5.290e-024 -23.238 -23.277 -0.039 + H[14C][18O]O[18O]- 5.782e-024 5.290e-024 -23.238 -23.277 -0.039 + H[14C]O[18O]2- 5.782e-024 5.290e-024 -23.238 -23.277 -0.039 + [14C]O2[18O]-2 5.159e-024 3.616e-024 -23.287 -23.442 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 1.388e-016 + O[18O] 1.385e-016 1.387e-016 -15.859 -15.858 0.001 + [18O]2 1.381e-019 1.384e-019 -18.860 -18.859 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.95 -125.81 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.42 -23.92 -1.50 [14C][18O]2 + [14C]H4(g) -136.51 -139.37 -2.86 [14C]H4 + [14C]O2(g) -17.05 -18.52 -1.47 [14C]O2 + [14C]O[18O](g) -19.43 -21.22 -1.79 [14C]O[18O] + [18O]2(g) -16.57 -18.86 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.58 -15.42 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.73 -10.02 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.52 -7.32 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.41 -12.72 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.99 -123.85 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.31 -39.46 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.57 -13.46 -2.89 O2 + O[18O](g) -13.27 -16.16 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 107. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 106. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 107. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 5.0000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.40e-019 1.40e-019 2.81e-016 + Ca[14C]O2[18O](s) 8.64e-022 8.64e-022 1.73e-018 + Ca[14C]O[18O]2(s) 1.77e-024 1.77e-024 3.55e-021 + Ca[14C][18O]3(s) 1.21e-027 2.14e-028 2.43e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9824 permil + R(13C) 1.11646e-002 -1.3937 permil + R(14C) 2.83666e-016 0.024124 pmc + R(18O) H2O(l) 1.99521e-003 -4.9839 permil + R(18O) OH- 1.92124e-003 -41.871 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(18O) O2(aq) 1.99521e-003 -4.9839 permil + R(13C) CO2(aq) 1.10847e-002 -8.5397 permil + R(14C) CO2(aq) 2.79617e-016 0.023779 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9839 permil + R(13C) HCO3- 1.11812e-002 0.08588 permil + R(14C) HCO3- 2.84504e-016 0.024195 pmc + R(18O) CO3-2 1.99521e-003 -4.9839 permil + R(13C) CO3-2 1.11651e-002 -1.3493 permil + R(14C) CO3-2 2.83688e-016 0.024125 pmc + R(18O) Calcite 2.05265e-003 23.663 permil + R(13C) Calcite 1.12033e-002 2.0667 permil + R(14C) Calcite 2.85632e-016 0.024291 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2616e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.4824e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.520e-005 6.500e-005 + [14C] 1.656e-018 1.652e-018 + [18O] 1.109e-001 1.106e-001 + C 5.839e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.106 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.839e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.533e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.356 -123.356 0.001 +C(4) 5.839e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 9.197e-040 + H2 4.599e-040 4.606e-040 -39.337 -39.337 0.001 +O(0) 3.923e-014 + O2 1.954e-014 1.957e-014 -13.709 -13.708 0.001 + O[18O] 7.796e-017 7.808e-017 -16.108 -16.107 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.312 -125.311 0.001 +[13C](4) 6.520e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 + [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 + [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 + [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.910 -138.909 0.001 +[14C](4) 1.656e-018 + H[14C]O3- 1.338e-018 1.224e-018 -17.874 -17.912 -0.039 + [14C]O2 2.785e-019 2.790e-019 -18.555 -18.554 0.001 + CaH[14C]O3+ 2.826e-020 2.593e-020 -19.549 -19.586 -0.037 + H[14C][18O]O2- 2.669e-021 2.443e-021 -20.574 -20.612 -0.039 + H[14C]O[18O]O- 2.669e-021 2.443e-021 -20.574 -20.612 -0.039 + H[14C]O2[18O]- 2.669e-021 2.443e-021 -20.574 -20.612 -0.039 + Ca[14C]O3 1.549e-021 1.552e-021 -20.810 -20.809 0.001 + [14C]O[18O] 1.158e-021 1.160e-021 -20.936 -20.935 0.001 + [14C]O3-2 7.940e-022 5.565e-022 -21.100 -21.255 -0.154 + CaH[14C]O2[18O]+ 5.639e-023 5.174e-023 -22.249 -22.286 -0.037 + CaH[14C][18O]O2+ 5.639e-023 5.174e-023 -22.249 -22.286 -0.037 + CaH[14C]O[18O]O+ 5.639e-023 5.174e-023 -22.249 -22.286 -0.037 + Ca[14C]O2[18O] 9.272e-024 9.287e-024 -23.033 -23.032 0.001 + H[14C][18O]O[18O]- 5.326e-024 4.873e-024 -23.274 -23.312 -0.039 + H[14C]O[18O]2- 5.326e-024 4.873e-024 -23.274 -23.312 -0.039 + H[14C][18O]2O- 5.326e-024 4.873e-024 -23.274 -23.312 -0.039 + [14C]O2[18O]-2 4.752e-024 3.331e-024 -23.323 -23.477 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.811e-017 + O[18O] 7.796e-017 7.808e-017 -16.108 -16.107 0.001 + [18O]2 7.777e-020 7.790e-020 -19.109 -19.108 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.45 -125.31 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.45 -23.95 -1.50 [14C][18O]2 + [14C]H4(g) -136.05 -138.91 -2.86 [14C]H4 + [14C]O2(g) -17.09 -18.55 -1.47 [14C]O2 + [14C]O[18O](g) -19.47 -21.25 -1.79 [14C]O[18O] + [18O]2(g) -16.82 -19.11 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.61 -15.46 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.76 -10.06 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.55 -7.36 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.45 -12.76 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.50 -123.36 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.19 -39.34 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.82 -13.71 -2.89 O2 + O[18O](g) -13.52 -16.41 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 108. +-------------------------------------- + + END +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 109. +-------------------------------------- + + USER_GRAPH 1 Oxygen-18 + -headings Closed-Dissolved Closed--Calcite + -start + 10 PUT(GET(1) + 1, 1) + 20 PLOT_XY RXN*GET(1),ISO("R(18O)"), color=Blue, line_w=0, symbol=Circle + 30 PLOT_XY RXN*GET(1),ISO("R(18O)_Calcite"), color=Black, line_w=0, symbol=Circle + -end + END +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 110. +-------------------------------------- + + USER_GRAPH 2 Carbon-13 + -headings Closed-Dissolved Closed-Calcite + -start + 10 PLOT_XY RXN*GET(1),ISO("R(13C)"), color=Blue, line_w=2, symbol=None + 20 PLOT_XY RXN*GET(1),ISO("R(13C)_Calcite"), color=Black, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 111. +-------------------------------------- + + USER_GRAPH 3 Carbon-14 + -headings Closed-Dissolved Closed-Calcite + -start + 10 PLOT_XY RXN*GET(1),ISO("R(14C)"), color=Blue, line_w=2, symbol=None + 20 PLOT_XY RXN*GET(1),ISO("R(14C)_Calcite"), color=Black, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 112. +-------------------------------------- + + USER_PRINT + 10 PRINT "Calcite added: ", GET(1), GET(1)*0.0005, RXN + SOLUTION 1 + pH 5 charge + pe 10 + C 2 CO2(g) -1.0 + [13C] -25 # permil + [14C] 100 # pmc + [18O] -5 # permil + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 0 + +-----------------------------------Isotopes------------------------------------ + + Isotope Molality Moles Ratio Units + + C 3.40658e-003 3.40658e-003 + [13C] 3.71341e-005 3.71341e-005 -2.50000e+001 permil + [14C] 4.04942e-015 4.04942e-015 1.00000e+002 pmc + + O 5.54026e+001 5.54026e+001 + [18O] 1.10538e-001 1.10538e-001 -5.00000e+000 permil + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.444e-003 3.444e-003 Equilibrium with CO2(g) + +----------------------------Description of solution---------------------------- + + pH = 4.410 Charge balance + pe = 10.000 + Activity of water = 1.000 + Ionic strength = 3.919e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.451e-018 + Total CO2 (mol/kg) = 3.444e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.451e-018 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.110126e+002 + Total O = 5.540264e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 3.919e-005 3.891e-005 -4.407 -4.410 -0.003 + OH- 2.591e-010 2.573e-010 -9.586 -9.590 -0.003 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -93.357 -93.357 0.000 +C(4) 3.444e-003 + CO2 3.405e-003 3.405e-003 -2.468 -2.468 0.000 + HCO3- 3.919e-005 3.890e-005 -4.407 -4.410 -0.003 +H(0) 2.144e-032 + H2 1.072e-032 1.072e-032 -31.970 -31.970 0.000 +O(0) 7.256e-029 + O2 3.628e-029 3.628e-029 -28.440 -28.440 0.000 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + CH4(g) -90.50 -93.36 -2.86 CH4 + CO2(g) -1.00 -2.47 -1.47 CO2 + H2(g) -28.82 -31.97 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -25.55 -28.44 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 113. +-------------------------------------- + + INCREMENTAL_REACTIONS true + REACTION 1 + Calcite 9.8283e-001 + Ca[13C]O3(s) 1.1011e-002 + CaCO2[18O](s) 6.0825e-003 + Ca[13C]O2[18O](s) 6.8147e-005 + CaCO[18O]2(s) 1.2548e-005 + Ca[13C]O[18O]2(s) 1.4058e-007 + CaC[18O]3(s) 8.6284e-009 + Ca[13C][18O]3(s) 9.6671e-011 + 0.05 mole in 100 steps + RUN_CELLS + -cells 1 + END +-------------------------- +Beginning of run as cells. +-------------------------- + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1 5.0000e-004 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9991 permil + R(13C) 1.09391e-002 -21.569 permil + R(14C) 1.03804e-012 88.277 pmc + R(18O) H2O(l) 1.99517e-003 -5.0035 permil + R(18O) OH- 1.92120e-003 -41.89 permil + R(18O) H3O+ 2.04130e-003 18.004 permil + R(13C) CO2(aq) 1.09149e-002 -23.725 permil + R(14C) CO2(aq) 1.03345e-012 87.887 pmc + R(18O) CO2(aq) 2.07913e-003 36.87 permil + R(18O) HCO3- 1.99517e-003 -5.0035 permil + R(13C) HCO3- 1.10099e-002 -15.232 permil + R(14C) HCO3- 1.05151e-012 89.423 pmc + R(18O) CO3-2 1.99517e-003 -5.0035 permil + R(13C) CO3-2 1.09941e-002 -16.645 permil + R(14C) CO3-2 1.04849e-012 89.166 pmc + R(13C) CH4(aq) 1.09149e-002 -23.725 permil + R(14C) CH4(aq) 1.03345e-012 87.887 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -7.2702e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-013 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-011 0 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 4.280e-005 4.267e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.105e-001 + C 3.912e-003 3.901e-003 + Ca 5.014e-004 5.000e-004 + +----------------------------Description of solution---------------------------- + + pH = 5.864 Charge balance + pe = 0.216 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 1.495e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 1.003e-003 + Total CO2 (mol/kg) = 3.912e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.286e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 18 + Total H = 1.110126e+002 + Total O = 5.540414e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.426e-006 1.369e-006 -5.846 -5.864 -0.018 + OH- 7.606e-009 7.283e-009 -8.119 -8.138 -0.019 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.688e-027 + CH4 1.688e-027 1.688e-027 -26.773 -26.773 0.000 +C(4) 3.912e-003 + CO2 2.907e-003 2.908e-003 -2.537 -2.536 0.000 + HCO3- 9.821e-004 9.406e-004 -3.008 -3.027 -0.019 + CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 + CaHCO3+ 5.242e-006 5.024e-006 -5.281 -5.299 -0.018 + HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 + HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 + HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 + CO3-2 3.822e-008 3.216e-008 -7.418 -7.493 -0.075 + CaCO3 2.261e-008 2.261e-008 -7.646 -7.646 0.000 + C[18O]2 1.257e-008 1.257e-008 -7.901 -7.901 0.000 + CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 + CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 + CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 +Ca 5.014e-004 + Ca+2 4.961e-004 4.185e-004 -3.304 -3.378 -0.074 + CaHCO3+ 5.242e-006 5.024e-006 -5.281 -5.299 -0.018 + CaH[13C]O3+ 5.771e-008 5.532e-008 -7.239 -7.257 -0.018 + CaCO3 2.261e-008 2.261e-008 -7.646 -7.646 0.000 + CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 + CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 + CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 +H(0) 9.860e-016 + H2 4.930e-016 4.931e-016 -15.307 -15.307 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -61.768 -61.768 0.000 + O[18O] 0.000e+000 0.000e+000 -64.167 -64.167 0.000 +[13C](-4) 1.842e-029 + [13C]H4 1.842e-029 1.843e-029 -28.735 -28.734 0.000 +[13C](4) 4.280e-005 + [13C]O2 3.173e-005 3.174e-005 -4.499 -4.498 0.000 + H[13C]O3- 1.081e-005 1.036e-005 -4.966 -4.985 -0.019 + [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 + CaH[13C]O3+ 5.771e-008 5.532e-008 -7.239 -7.257 -0.018 + H[13C]O[18O]O- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 + H[13C]O2[18O]- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 + H[13C][18O]O2- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 + [13C]O3-2 4.202e-010 3.536e-010 -9.377 -9.451 -0.075 + Ca[13C]O3 2.485e-010 2.486e-010 -9.605 -9.604 0.000 + [13C][18O]2 1.372e-010 1.372e-010 -9.863 -9.863 0.000 + CaH[13C]O2[18O]+ 1.151e-010 1.104e-010 -9.939 -9.957 -0.018 + CaH[13C]O[18O]O+ 1.151e-010 1.104e-010 -9.939 -9.957 -0.018 + CaH[13C][18O]O2+ 1.151e-010 1.104e-010 -9.939 -9.957 -0.018 + H[13C][18O]2O- 4.304e-011 4.123e-011 -10.366 -10.385 -0.019 + H[13C][18O]O[18O]- 4.304e-011 4.123e-011 -10.366 -10.385 -0.019 + H[13C]O[18O]2- 4.304e-011 4.123e-011 -10.366 -10.385 -0.019 +[14C](-4) 1.744e-039 + [14C]H4 1.744e-039 1.745e-039 -38.758 -38.758 0.000 +[14C](4) 4.061e-015 + [14C]O2 3.004e-015 3.005e-015 -14.522 -14.522 0.000 + H[14C]O3- 1.033e-015 9.891e-016 -14.986 -15.005 -0.019 + [14C]O[18O] 1.249e-017 1.250e-017 -16.903 -16.903 0.000 + CaH[14C]O3+ 5.512e-018 5.283e-018 -17.259 -17.277 -0.018 + H[14C][18O]O2- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 + H[14C]O[18O]O- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 + H[14C]O2[18O]- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 + [14C]O3-2 4.007e-020 3.372e-020 -19.397 -19.472 -0.075 + Ca[14C]O3 2.370e-020 2.371e-020 -19.625 -19.625 0.000 + [14C][18O]2 1.299e-020 1.299e-020 -19.887 -19.886 0.000 + CaH[14C]O2[18O]+ 1.100e-020 1.054e-020 -19.959 -19.977 -0.018 + CaH[14C][18O]O2+ 1.100e-020 1.054e-020 -19.959 -19.977 -0.018 + CaH[14C]O[18O]O+ 1.100e-020 1.054e-020 -19.959 -19.977 -0.018 + H[14C]O[18O]2- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 + H[14C][18O]O[18O]- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 + H[14C][18O]2O- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 + HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 + HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 + HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 + [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -64.167 -64.167 0.000 + [18O]2 0.000e+000 0.000e+000 -67.168 -67.168 0.000 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 + [13C]H4(g) -25.87 -28.73 -2.86 [13C]H4 + [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 + [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 + [14C]H4(g) -35.90 -38.76 -2.86 [14C]H4 + [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 + [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] + [18O]2(g) -64.88 -67.17 -2.29 [18O]2 + C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 + Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -4.35 3.85 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -9.25 -1.55 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.58 -8.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3 + CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] + CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 + Calcite -2.39 -10.87 -8.48 CaCO3 + CH4(g) -23.91 -26.77 -2.86 CH4 + CO2(g) -1.07 -2.54 -1.47 CO2 + CO[18O](g) -3.45 -5.24 -1.79 CO[18O] + H2(g) -12.16 -15.31 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -58.88 -61.77 -2.89 O2 + O[18O](g) -61.58 -64.47 -2.89 O[18O] + + +Reaction step 2. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2 1.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9982 permil + R(13C) 1.09688e-002 -18.909 permil + R(14C) 9.21264e-013 78.346 pmc + R(18O) H2O(l) 1.99517e-003 -5.0019 permil + R(18O) OH- 1.92120e-003 -41.889 permil + R(18O) H3O+ 2.04131e-003 18.006 permil + R(18O) O2(aq) 1.99517e-003 -5.0019 permil + R(13C) CO2(aq) 1.09260e-002 -22.736 permil + R(14C) CO2(aq) 9.14074e-013 77.735 pmc + R(18O) CO2(aq) 2.07914e-003 36.872 permil + R(18O) HCO3- 1.99517e-003 -5.0019 permil + R(13C) HCO3- 1.10211e-002 -14.234 permil + R(14C) HCO3- 9.30048e-013 79.093 pmc + R(18O) CO3-2 1.99517e-003 -5.0019 permil + R(13C) CO3-2 1.10052e-002 -15.648 permil + R(14C) CO3-2 9.27381e-013 78.866 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2656e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -2.9771e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 4.835e-005 4.821e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.105e-001 + C 4.408e-003 4.396e-003 + Ca 1.003e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.235 Charge balance + pe = 11.764 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 2.970e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 2.006e-003 + Total CO2 (mol/kg) = 4.408e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.286e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 18 + Total H = 1.110126e+002 + Total O = 5.540564e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 6.145e-007 5.816e-007 -6.211 -6.235 -0.024 + OH- 1.821e-008 1.715e-008 -7.740 -7.766 -0.026 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.210 -122.210 0.000 +C(4) 4.408e-003 + CO2 2.414e-003 2.416e-003 -2.617 -2.617 0.000 + HCO3- 1.953e-003 1.840e-003 -2.709 -2.735 -0.026 + CaHCO3+ 1.937e-005 1.827e-005 -4.713 -4.738 -0.025 + CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 + HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 + HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 + HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 + CaCO3 1.935e-007 1.936e-007 -6.713 -6.713 0.000 + CO3-2 1.879e-007 1.481e-007 -6.726 -6.829 -0.103 + CaHCO2[18O]+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 + CaHC[18O]O2+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 + CaHCO[18O]O+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 + C[18O]2 1.044e-008 1.044e-008 -7.981 -7.981 0.000 + HCO[18O]2- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 + HC[18O]O[18O]- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 + HC[18O]2O- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 +Ca 1.003e-003 + Ca+2 9.830e-004 7.783e-004 -3.007 -3.109 -0.101 + CaHCO3+ 1.937e-005 1.827e-005 -4.713 -4.738 -0.025 + CaH[13C]O3+ 2.135e-007 2.014e-007 -6.671 -6.696 -0.025 + CaCO3 1.935e-007 1.936e-007 -6.713 -6.713 0.000 + CaHCO2[18O]+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 + CaHC[18O]O2+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 + CaHCO[18O]O+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 + Ca[13C]O3 2.129e-009 2.131e-009 -8.672 -8.671 0.000 + CaCO2[18O] 1.158e-009 1.159e-009 -8.936 -8.936 0.000 +H(0) 1.428e-039 + H2 7.138e-040 7.142e-040 -39.146 -39.146 0.000 +O(0) 1.633e-014 + O2 8.134e-015 8.139e-015 -14.090 -14.089 0.000 + O[18O] 3.246e-017 3.248e-017 -16.489 -16.488 0.000 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.171 -124.171 0.000 +[13C](4) 4.835e-005 + [13C]O2 2.638e-005 2.639e-005 -4.579 -4.578 0.000 + H[13C]O3- 2.152e-005 2.028e-005 -4.667 -4.693 -0.026 + CaH[13C]O3+ 2.135e-007 2.014e-007 -6.671 -6.696 -0.025 + [13C]O[18O] 1.097e-007 1.098e-007 -6.960 -6.960 0.000 + H[13C]O2[18O]- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 + H[13C][18O]O2- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 + H[13C]O[18O]O- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 + Ca[13C]O3 2.129e-009 2.131e-009 -8.672 -8.671 0.000 + [13C]O3-2 2.068e-009 1.630e-009 -8.684 -8.788 -0.103 + CaH[13C]O2[18O]+ 4.259e-010 4.018e-010 -9.371 -9.396 -0.025 + CaH[13C]O[18O]O+ 4.259e-010 4.018e-010 -9.371 -9.396 -0.025 + CaH[13C][18O]O2+ 4.259e-010 4.018e-010 -9.371 -9.396 -0.025 + [13C][18O]2 1.140e-010 1.141e-010 -9.943 -9.943 0.000 + H[13C][18O]2O- 8.566e-011 8.071e-011 -10.067 -10.093 -0.026 + H[13C][18O]O[18O]- 8.566e-011 8.071e-011 -10.067 -10.093 -0.026 + H[13C]O[18O]2- 8.566e-011 8.071e-011 -10.067 -10.093 -0.026 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -134.249 -134.249 0.000 +[14C](4) 4.061e-015 + [14C]O2 2.207e-015 2.208e-015 -14.656 -14.656 0.000 + H[14C]O3- 1.816e-015 1.711e-015 -14.741 -14.767 -0.026 + CaH[14C]O3+ 1.801e-017 1.699e-017 -16.744 -16.770 -0.025 + [14C]O[18O] 9.176e-018 9.182e-018 -17.037 -17.037 0.000 + H[14C]O[18O]O- 3.623e-018 3.414e-018 -17.441 -17.467 -0.026 + H[14C]O2[18O]- 3.623e-018 3.414e-018 -17.441 -17.467 -0.026 + H[14C][18O]O2- 3.623e-018 3.414e-018 -17.441 -17.467 -0.026 + Ca[14C]O3 1.794e-019 1.796e-019 -18.746 -18.746 0.000 + [14C]O3-2 1.743e-019 1.373e-019 -18.759 -18.862 -0.103 + CaH[14C]O[18O]O+ 3.594e-020 3.391e-020 -19.444 -19.470 -0.025 + CaH[14C]O2[18O]+ 3.594e-020 3.391e-020 -19.444 -19.470 -0.025 + CaH[14C][18O]O2+ 3.594e-020 3.391e-020 -19.444 -19.470 -0.025 + [14C][18O]2 9.539e-021 9.545e-021 -20.021 -20.020 0.000 + H[14C][18O]O[18O]- 7.229e-021 6.811e-021 -20.141 -20.167 -0.026 + H[14C][18O]2O- 7.229e-021 6.811e-021 -20.141 -20.167 -0.026 + H[14C]O[18O]2- 7.229e-021 6.811e-021 -20.141 -20.167 -0.026 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 + HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 + HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 + HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 +[18O](0) 3.252e-017 + O[18O] 3.246e-017 3.248e-017 -16.489 -16.488 0.000 + [18O]2 3.238e-020 3.240e-020 -19.490 -19.489 0.000 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 + [13C]H4(g) -121.31 -124.17 -2.86 [13C]H4 + [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 + [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 + [14C]H4(g) -131.39 -134.25 -2.86 [14C]H4 + [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 + [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] + [18O]2(g) -17.20 -19.49 -2.29 [18O]2 + C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 + Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -3.42 4.78 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -8.31 -0.62 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.55 -13.40 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.70 -8.00 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.49 -5.30 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.39 -10.70 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3 + CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] + CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 + Calcite -1.46 -9.94 -8.48 CaCO3 + CH4(g) -119.35 -122.21 -2.86 CH4 + CO2(g) -1.15 -2.62 -1.47 CO2 + CO[18O](g) -3.53 -5.32 -1.79 CO[18O] + H2(g) -36.00 -39.15 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.20 -14.09 -2.89 O2 + O[18O](g) -13.90 -16.79 -2.89 O[18O] + + +Reaction step 3. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3 1.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9973 permil + R(13C) 1.09925e-002 -16.788 permil + R(14C) 8.28108e-013 70.424 pmc + R(18O) H2O(l) 1.99517e-003 -5.0002 permil + R(18O) OH- 1.92121e-003 -41.887 permil + R(18O) H3O+ 2.04131e-003 18.007 permil + R(18O) O2(aq) 1.99517e-003 -5.0002 permil + R(13C) CO2(aq) 1.09348e-002 -21.949 permil + R(14C) CO2(aq) 8.19422e-013 69.685 pmc + R(18O) CO2(aq) 2.07914e-003 36.873 permil + R(18O) HCO3- 1.99517e-003 -5.0002 permil + R(13C) HCO3- 1.10299e-002 -13.44 permil + R(14C) HCO3- 8.33742e-013 70.903 pmc + R(18O) CO3-2 1.99517e-003 -5.0002 permil + R(13C) CO3-2 1.10141e-002 -14.856 permil + R(14C) CO3-2 8.31350e-013 70.7 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2478e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8384e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 5.391e-005 5.375e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.105e-001 + C 4.904e-003 4.890e-003 + Ca 1.504e-003 1.500e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.503 Charge balance + pe = 11.306 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 4.428e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 3.009e-003 + Total CO2 (mol/kg) = 4.904e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.421e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110126e+002 + Total O = 5.540714e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 3.351e-007 3.139e-007 -6.475 -6.503 -0.028 + OH- 3.415e-008 3.176e-008 -7.467 -7.498 -0.031 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.789 -120.789 0.000 +C(4) 4.904e-003 + HCO3- 2.915e-003 2.713e-003 -2.535 -2.566 -0.031 + CO2 1.921e-003 1.923e-003 -2.716 -2.716 0.000 + CaHCO3+ 4.104e-005 3.827e-005 -4.387 -4.417 -0.030 + CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 + HCO2[18O]- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 + HC[18O]O2- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 + HCO[18O]O- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 + CaCO3 7.505e-007 7.513e-007 -6.125 -6.124 0.000 + CO3-2 5.389e-007 4.047e-007 -6.269 -6.393 -0.124 + CaHCO2[18O]+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 + CaHCO[18O]O+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 + CaHC[18O]O2+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 + HC[18O]2O- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 + HCO[18O]2- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 + HC[18O]O[18O]- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 + C[18O]2 8.305e-009 8.314e-009 -8.081 -8.080 0.000 +Ca 1.504e-003 + Ca+2 1.462e-003 1.105e-003 -2.835 -2.957 -0.121 + CaHCO3+ 4.104e-005 3.827e-005 -4.387 -4.417 -0.030 + CaCO3 7.505e-007 7.513e-007 -6.125 -6.124 0.000 + CaH[13C]O3+ 4.526e-007 4.221e-007 -6.344 -6.375 -0.030 + CaHCO2[18O]+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 + CaHC[18O]O2+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 + CaHCO[18O]O+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 + Ca[13C]O3 8.266e-009 8.275e-009 -8.083 -8.082 0.000 + CaCO2[18O] 4.492e-009 4.497e-009 -8.348 -8.347 0.000 +H(0) 3.423e-039 + H2 1.711e-039 1.713e-039 -38.767 -38.766 0.000 +O(0) 2.838e-015 + O2 1.413e-015 1.415e-015 -14.850 -14.849 0.000 + O[18O] 5.640e-018 5.646e-018 -17.249 -17.248 0.000 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -122.750 -122.750 0.000 +[13C](4) 5.391e-005 + H[13C]O3- 3.215e-005 2.993e-005 -4.493 -4.524 -0.031 + [13C]O2 2.101e-005 2.103e-005 -4.678 -4.677 0.000 + CaH[13C]O3+ 4.526e-007 4.221e-007 -6.344 -6.375 -0.030 + [13C]O[18O] 8.736e-008 8.745e-008 -7.059 -7.058 0.000 + H[13C]O2[18O]- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 + H[13C][18O]O2- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 + H[13C]O[18O]O- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 + Ca[13C]O3 8.266e-009 8.275e-009 -8.083 -8.082 0.000 + [13C]O3-2 5.935e-009 4.457e-009 -8.227 -8.351 -0.124 + CaH[13C]O[18O]O+ 9.031e-010 8.422e-010 -9.044 -9.075 -0.030 + CaH[13C][18O]O2+ 9.031e-010 8.422e-010 -9.044 -9.075 -0.030 + CaH[13C]O2[18O]+ 9.031e-010 8.422e-010 -9.044 -9.075 -0.030 + H[13C]O[18O]2- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 + H[13C][18O]2O- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 + H[13C][18O]O[18O]- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 + [13C][18O]2 9.082e-011 9.091e-011 -10.042 -10.041 0.000 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -132.876 -132.875 0.000 +[14C](4) 4.061e-015 + H[14C]O3- 2.430e-015 2.262e-015 -14.614 -14.645 -0.031 + [14C]O2 1.574e-015 1.576e-015 -14.803 -14.802 0.000 + CaH[14C]O3+ 3.421e-017 3.191e-017 -16.466 -16.496 -0.030 + [14C]O[18O] 6.547e-018 6.553e-018 -17.184 -17.184 0.000 + H[14C]O[18O]O- 4.849e-018 4.514e-018 -17.314 -17.345 -0.031 + H[14C]O2[18O]- 4.849e-018 4.514e-018 -17.314 -17.345 -0.031 + H[14C][18O]O2- 4.849e-018 4.514e-018 -17.314 -17.345 -0.031 + Ca[14C]O3 6.239e-019 6.246e-019 -18.205 -18.204 0.000 + [14C]O3-2 4.480e-019 3.364e-019 -18.349 -18.473 -0.124 + CaH[14C]O2[18O]+ 6.826e-020 6.366e-020 -19.166 -19.196 -0.030 + CaH[14C][18O]O2+ 6.826e-020 6.366e-020 -19.166 -19.196 -0.030 + CaH[14C]O[18O]O+ 6.826e-020 6.366e-020 -19.166 -19.196 -0.030 + H[14C]O[18O]2- 9.674e-021 9.006e-021 -20.014 -20.045 -0.031 + H[14C][18O]O[18O]- 9.674e-021 9.006e-021 -20.014 -20.045 -0.031 + H[14C][18O]2O- 9.674e-021 9.006e-021 -20.014 -20.045 -0.031 + [14C][18O]2 6.806e-021 6.813e-021 -20.167 -20.167 0.000 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 + HC[18O]O2- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 + HCO[18O]O- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 + HCO2[18O]- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 +[18O](0) 5.651e-018 + O[18O] 5.640e-018 5.646e-018 -17.249 -17.248 0.000 + [18O]2 5.626e-021 5.632e-021 -20.250 -20.249 0.000 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 + [13C]H4(g) -119.89 -122.75 -2.86 [13C]H4 + [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 + [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 + [14C]H4(g) -130.02 -132.88 -2.86 [14C]H4 + [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 + [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] + [18O]2(g) -17.96 -20.25 -2.29 [18O]2 + C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -2.83 5.37 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -7.72 -0.03 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3 + CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] + CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 + Calcite -0.87 -9.35 -8.48 CaCO3 + CH4(g) -117.93 -120.79 -2.86 CH4 + CO2(g) -1.25 -2.72 -1.47 CO2 + CO[18O](g) -3.63 -5.42 -1.79 CO[18O] + H2(g) -35.62 -38.77 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.96 -14.85 -2.89 O2 + O[18O](g) -14.66 -17.55 -2.89 O[18O] + + +Reaction step 4. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4 2.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9963 permil + R(13C) 1.10119e-002 -15.056 permil + R(14C) 7.52061e-013 63.957 pmc + R(18O) H2O(l) 1.99518e-003 -4.9985 permil + R(18O) OH- 1.92121e-003 -41.886 permil + R(18O) H3O+ 2.04131e-003 18.009 permil + R(18O) O2(aq) 1.99518e-003 -4.9985 permil + R(13C) CO2(aq) 1.09420e-002 -21.306 permil + R(14C) CO2(aq) 7.42536e-013 63.147 pmc + R(18O) CO2(aq) 2.07914e-003 36.875 permil + R(18O) HCO3- 1.99518e-003 -4.9985 permil + R(13C) HCO3- 1.10372e-002 -12.791 permil + R(14C) HCO3- 7.55512e-013 64.25 pmc + R(18O) CO3-2 1.99518e-003 -4.9985 permil + R(13C) CO3-2 1.10214e-002 -14.208 permil + R(14C) CO3-2 7.53345e-013 64.066 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2718e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6024e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 5.947e-005 5.929e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.106e-001 + C 5.400e-003 5.384e-003 + Ca 2.006e-003 2.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.750 Charge balance + pe = 11.269 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 5.871e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.012e-003 + Total CO2 (mol/kg) = 5.400e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110126e+002 + Total O = 5.540863e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.913e-007 1.778e-007 -6.718 -6.750 -0.032 + OH- 6.090e-008 5.607e-008 -7.215 -7.251 -0.036 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.595 -122.594 0.001 +C(4) 5.400e-003 + HCO3- 3.868e-003 3.566e-003 -2.413 -2.448 -0.035 + CO2 1.430e-003 1.432e-003 -2.845 -2.844 0.001 + CaHCO3+ 6.934e-005 6.406e-005 -4.159 -4.193 -0.034 + HCO2[18O]- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 + HC[18O]O2- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 + HCO[18O]O- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 + CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 + CaCO3 2.217e-006 2.220e-006 -5.654 -5.654 0.001 + CO3-2 1.300e-006 9.387e-007 -5.886 -6.027 -0.141 + CaHCO2[18O]+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + CaHC[18O]O2+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + CaHCO[18O]O+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + HC[18O]2O- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 + HCO[18O]2- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 + HC[18O]O[18O]- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 + CaCO2[18O] 1.327e-008 1.329e-008 -7.877 -7.877 0.001 + CO2[18O]-2 7.781e-009 5.619e-009 -8.109 -8.250 -0.141 + C[18O]2 6.180e-009 6.189e-009 -8.209 -8.208 0.001 +Ca 2.006e-003 + Ca+2 1.933e-003 1.408e-003 -2.714 -2.851 -0.138 + CaHCO3+ 6.934e-005 6.406e-005 -4.159 -4.193 -0.034 + CaCO3 2.217e-006 2.220e-006 -5.654 -5.654 0.001 + CaH[13C]O3+ 7.653e-007 7.071e-007 -6.116 -6.151 -0.034 + CaHCO2[18O]+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + CaHC[18O]O2+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + CaHCO[18O]O+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + Ca[13C]O3 2.444e-008 2.447e-008 -7.612 -7.611 0.001 + CaCO2[18O] 1.327e-008 1.329e-008 -7.877 -7.877 0.001 +H(0) 1.303e-039 + H2 6.514e-040 6.523e-040 -39.186 -39.186 0.001 +O(0) 1.957e-014 + O2 9.744e-015 9.757e-015 -14.011 -14.011 0.001 + O[18O] 3.888e-017 3.893e-017 -16.410 -16.410 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.556 -124.555 0.001 +[13C](4) 5.947e-005 + H[13C]O3- 4.269e-005 3.935e-005 -4.370 -4.405 -0.035 + [13C]O2 1.564e-005 1.566e-005 -4.806 -4.805 0.001 + CaH[13C]O3+ 7.653e-007 7.071e-007 -6.116 -6.151 -0.034 + H[13C]O2[18O]- 8.518e-008 7.852e-008 -7.070 -7.105 -0.035 + H[13C][18O]O2- 8.518e-008 7.852e-008 -7.070 -7.105 -0.035 + H[13C]O[18O]O- 8.518e-008 7.852e-008 -7.070 -7.105 -0.035 + [13C]O[18O] 6.505e-008 6.514e-008 -7.187 -7.186 0.001 + Ca[13C]O3 2.444e-008 2.447e-008 -7.612 -7.611 0.001 + [13C]O3-2 1.433e-008 1.035e-008 -7.844 -7.985 -0.141 + CaH[13C][18O]O2+ 1.527e-009 1.411e-009 -8.816 -8.851 -0.034 + CaH[13C]O2[18O]+ 1.527e-009 1.411e-009 -8.816 -8.851 -0.034 + CaH[13C]O[18O]O+ 1.527e-009 1.411e-009 -8.816 -8.851 -0.034 + H[13C]O[18O]2- 1.699e-010 1.567e-010 -9.770 -9.805 -0.035 + H[13C][18O]2O- 1.699e-010 1.567e-010 -9.770 -9.805 -0.035 + H[13C][18O]O[18O]- 1.699e-010 1.567e-010 -9.770 -9.805 -0.035 + Ca[13C]O2[18O] 1.463e-010 1.465e-010 -9.835 -9.834 0.001 + [13C]O2[18O]-2 8.576e-011 6.193e-011 -10.067 -10.208 -0.141 + [13C][18O]2 6.763e-011 6.772e-011 -10.170 -10.169 0.001 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -134.724 -134.724 0.001 +[14C](4) 4.061e-015 + H[14C]O3- 2.922e-015 2.694e-015 -14.534 -14.570 -0.035 + [14C]O2 1.062e-015 1.063e-015 -14.974 -14.973 0.001 + CaH[14C]O3+ 5.238e-017 4.840e-017 -16.281 -16.315 -0.034 + H[14C][18O]O2- 5.831e-018 5.375e-018 -17.234 -17.270 -0.035 + H[14C]O[18O]O- 5.831e-018 5.375e-018 -17.234 -17.270 -0.035 + H[14C]O2[18O]- 5.831e-018 5.375e-018 -17.234 -17.270 -0.035 + [14C]O[18O] 4.414e-018 4.420e-018 -17.355 -17.355 0.001 + Ca[14C]O3 1.670e-018 1.673e-018 -17.777 -17.777 0.001 + [14C]O3-2 9.793e-019 7.072e-019 -18.009 -18.150 -0.141 + CaH[14C]O2[18O]+ 1.045e-019 9.657e-020 -18.981 -19.015 -0.034 + CaH[14C][18O]O2+ 1.045e-019 9.657e-020 -18.981 -19.015 -0.034 + CaH[14C]O[18O]O+ 1.045e-019 9.657e-020 -18.981 -19.015 -0.034 + H[14C][18O]O[18O]- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 + H[14C][18O]2O- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 + H[14C]O[18O]2- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 + Ca[14C]O2[18O] 9.997e-021 1.001e-020 -20.000 -20.000 0.001 + [14C]O2[18O]-2 5.862e-021 4.233e-021 -20.232 -20.373 -0.141 + [14C][18O]2 4.589e-021 4.595e-021 -20.338 -20.338 0.001 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 + HC[18O]O2- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 + HCO[18O]O- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 + CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 + CaHCO2[18O]+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + CaHCO[18O]O+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 + CaHC[18O]O2+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 +[18O](0) 3.896e-017 + O[18O] 3.888e-017 3.893e-017 -16.410 -16.410 0.001 + [18O]2 3.879e-020 3.884e-020 -19.411 -19.411 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 + [13C]H4(g) -121.70 -124.56 -2.86 [13C]H4 + [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 + [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 + [14C]H4(g) -131.86 -134.72 -2.86 [14C]H4 + [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 + [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] + [18O]2(g) -17.12 -19.41 -2.29 [18O]2 + C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -2.36 5.84 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -7.25 0.44 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.58 -12.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3 + CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] + CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 + Calcite -0.40 -8.88 -8.48 CaCO3 + CH4(g) -119.73 -122.59 -2.86 CH4 + CO2(g) -1.38 -2.84 -1.47 CO2 + CO[18O](g) -3.76 -5.54 -1.79 CO[18O] + H2(g) -36.04 -39.19 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.12 -14.01 -2.89 O2 + O[18O](g) -13.82 -16.71 -2.89 O[18O] + + +Reaction step 5. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 5 2.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.63e-005 + Calcite 5.54e-005 5.54e-005 9.83e-001 + CaCO2[18O](s) 3.41e-007 3.41e-007 6.05e-003 + CaCO[18O]2(s) 7.00e-010 7.00e-010 1.24e-005 + CaC[18O]3(s) 4.79e-013 4.79e-013 8.50e-009 + Ca[13C]O3(s) 6.13e-007 6.13e-007 1.09e-002 + Ca[13C]O2[18O](s) 3.77e-009 3.77e-009 6.70e-005 + Ca[13C]O[18O]2(s) 7.74e-012 7.74e-012 1.37e-007 + Ca[13C][18O]3(s) 5.30e-015 5.30e-015 9.41e-011 + Ca[14C]O3(s) 3.84e-017 3.84e-017 6.82e-013 + Ca[14C]O2[18O](s) 2.36e-019 2.36e-019 4.20e-015 + Ca[14C]O[18O]2(s) 4.85e-022 4.85e-022 8.62e-018 + Ca[14C][18O]3(s) 3.32e-025 3.31e-025 5.90e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9955 permil + R(13C) 1.10276e-002 -13.648 permil + R(14C) 6.88761e-013 58.574 pmc + R(18O) H2O(l) 1.99518e-003 -4.997 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.997 permil + R(13C) CO2(aq) 1.09487e-002 -20.706 permil + R(14C) CO2(aq) 6.78932e-013 57.738 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.997 permil + R(13C) HCO3- 1.10440e-002 -12.186 permil + R(14C) HCO3- 6.90796e-013 58.747 pmc + R(18O) CO3-2 1.99518e-003 -4.997 permil + R(13C) CO3-2 1.10281e-002 -13.604 permil + R(14C) CO3-2 6.88815e-013 58.578 pmc + R(18O) Calcite 2.05262e-003 23.649 permil + R(13C) Calcite 1.10658e-002 -10.23 permil + R(14C) Calcite 6.93536e-013 58.98 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2904e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7035e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.440e-005 6.422e-005 + [14C] 4.023e-015 4.011e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 10.984 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.382 -122.381 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.304e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.979e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.936e-005 9.115e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.936e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.097e-006 1.007e-006 -5.960 -5.997 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.612e-039 + H2 8.058e-040 8.072e-040 -39.094 -39.093 0.001 +O(0) 1.278e-014 + O2 6.362e-015 6.373e-015 -14.196 -14.196 0.001 + O[18O] 2.539e-017 2.543e-017 -16.595 -16.595 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.342 -124.342 0.001 +[13C](4) 6.440e-005 + H[13C]O3- 5.194e-005 4.753e-005 -4.284 -4.323 -0.039 + [13C]O2 1.091e-005 1.093e-005 -4.962 -4.962 0.001 + CaH[13C]O3+ 1.097e-006 1.007e-006 -5.960 -5.997 -0.037 + H[13C][18O]O2- 1.036e-007 9.483e-008 -6.984 -7.023 -0.039 + H[13C]O[18O]O- 1.036e-007 9.483e-008 -6.984 -7.023 -0.039 + H[13C]O2[18O]- 1.036e-007 9.483e-008 -6.984 -7.023 -0.039 + Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 + [13C]O[18O] 4.536e-008 4.543e-008 -7.343 -7.343 0.001 + [13C]O3-2 3.087e-008 2.164e-008 -7.510 -7.665 -0.154 + CaH[13C][18O]O2+ 2.189e-009 2.009e-009 -8.660 -8.697 -0.037 + CaH[13C]O2[18O]+ 2.189e-009 2.009e-009 -8.660 -8.697 -0.037 + CaH[13C]O[18O]O+ 2.189e-009 2.009e-009 -8.660 -8.697 -0.037 + Ca[13C]O2[18O] 3.605e-010 3.611e-010 -9.443 -9.442 0.001 + H[13C][18O]O[18O]- 2.068e-010 1.892e-010 -9.685 -9.723 -0.039 + H[13C][18O]2O- 2.068e-010 1.892e-010 -9.685 -9.723 -0.039 + H[13C]O[18O]2- 2.068e-010 1.892e-010 -9.685 -9.723 -0.039 + [13C]O2[18O]-2 1.848e-010 1.295e-010 -9.733 -9.888 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -134.550 -134.549 0.001 +[14C](4) 4.023e-015 + H[14C]O3- 3.249e-015 2.973e-015 -14.488 -14.527 -0.039 + [14C]O2 6.764e-016 6.775e-016 -15.170 -15.169 0.001 + CaH[14C]O3+ 6.863e-017 6.297e-017 -16.163 -16.201 -0.037 + H[14C][18O]O2- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 + H[14C]O[18O]O- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 + H[14C]O2[18O]- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 + Ca[14C]O3 3.762e-018 3.768e-018 -17.425 -17.424 0.001 + [14C]O[18O] 2.813e-018 2.817e-018 -17.551 -17.550 0.001 + [14C]O3-2 1.928e-018 1.351e-018 -17.715 -17.869 -0.154 + CaH[14C]O2[18O]+ 1.369e-019 1.256e-019 -18.863 -18.901 -0.037 + CaH[14C][18O]O2+ 1.369e-019 1.256e-019 -18.863 -18.901 -0.037 + CaH[14C]O[18O]O+ 1.369e-019 1.256e-019 -18.863 -18.901 -0.037 + Ca[14C]O2[18O] 2.252e-020 2.255e-020 -19.648 -19.647 0.001 + H[14C]O[18O]2- 1.293e-020 1.183e-020 -19.888 -19.927 -0.039 + H[14C][18O]2O- 1.293e-020 1.183e-020 -19.888 -19.927 -0.039 + H[14C][18O]O[18O]- 1.293e-020 1.183e-020 -19.888 -19.927 -0.039 + [14C]O2[18O]-2 1.154e-020 8.089e-021 -19.938 -20.092 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 2.544e-017 + O[18O] 2.539e-017 2.543e-017 -16.595 -16.595 0.001 + [18O]2 2.533e-020 2.537e-020 -19.596 -19.596 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.48 -124.34 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 + [14C]H4(g) -131.69 -134.55 -2.86 [14C]H4 + [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 + [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] + [18O]2(g) -17.31 -19.60 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.52 -122.38 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.94 -39.09 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.30 -14.20 -2.89 O2 + O[18O](g) -14.00 -16.90 -2.89 O[18O] + + +Reaction step 6. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 6 3.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.56e-004 + Calcite 5.47e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.37e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.91e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.73e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 6.06e-006 5.44e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.73e-008 3.35e-008 6.70e-005 + Ca[13C]O[18O]2(s) 7.66e-011 6.88e-011 1.38e-007 + Ca[13C][18O]3(s) 5.24e-014 4.71e-014 9.42e-011 + Ca[14C]O3(s) 3.50e-016 3.11e-016 6.29e-013 + Ca[14C]O2[18O](s) 2.15e-018 1.92e-018 3.87e-015 + Ca[14C]O[18O]2(s) 4.42e-021 3.93e-021 7.94e-018 + Ca[14C][18O]3(s) 3.02e-024 2.69e-024 5.44e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9954 permil + R(13C) 1.10383e-002 -12.693 permil + R(14C) 6.34987e-013 54.001 pmc + R(18O) H2O(l) 1.99518e-003 -4.9969 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9969 permil + R(13C) CO2(aq) 1.09593e-002 -19.759 permil + R(14C) CO2(aq) 6.25925e-013 53.23 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9969 permil + R(13C) HCO3- 1.10546e-002 -11.231 permil + R(14C) HCO3- 6.36863e-013 54.16 pmc + R(18O) CO3-2 1.99518e-003 -4.9969 permil + R(13C) CO3-2 1.10388e-002 -12.65 permil + R(14C) CO3-2 6.35037e-013 54.005 pmc + R(18O) Calcite 2.05262e-003 23.649 permil + R(13C) Calcite 1.10765e-002 -9.2723 permil + R(14C) Calcite 6.39389e-013 54.375 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2621e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7006e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.447e-005 6.428e-005 + [14C] 3.708e-015 3.698e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.072 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.086 -123.085 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.304e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.979e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.098e-006 1.008e-006 -5.959 -5.997 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.074e-039 + H2 5.372e-040 5.381e-040 -39.270 -39.269 0.001 +O(0) 2.874e-014 + O2 1.431e-014 1.434e-014 -13.844 -13.844 0.001 + O[18O] 5.712e-017 5.721e-017 -16.243 -16.243 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.046 -125.046 0.001 +[13C](4) 6.447e-005 + H[13C]O3- 5.199e-005 4.757e-005 -4.284 -4.323 -0.039 + [13C]O2 1.092e-005 1.094e-005 -4.962 -4.961 0.001 + CaH[13C]O3+ 1.098e-006 1.008e-006 -5.959 -5.997 -0.037 + H[13C]O[18O]O- 1.037e-007 9.492e-008 -6.984 -7.023 -0.039 + H[13C]O2[18O]- 1.037e-007 9.492e-008 -6.984 -7.023 -0.039 + H[13C][18O]O2- 1.037e-007 9.492e-008 -6.984 -7.023 -0.039 + Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 + [13C]O[18O] 4.540e-008 4.547e-008 -7.343 -7.342 0.001 + [13C]O3-2 3.090e-008 2.166e-008 -7.510 -7.664 -0.154 + CaH[13C]O2[18O]+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 + CaH[13C]O[18O]O+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 + CaH[13C][18O]O2+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 + Ca[13C]O2[18O] 3.608e-010 3.614e-010 -9.443 -9.442 0.001 + H[13C][18O]O[18O]- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 + H[13C][18O]2O- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 + H[13C]O[18O]2- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 + [13C]O2[18O]-2 1.849e-010 1.296e-010 -9.733 -9.887 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.290 -135.289 0.001 +[14C](4) 3.708e-015 + H[14C]O3- 2.995e-015 2.741e-015 -14.524 -14.562 -0.039 + [14C]O2 6.236e-016 6.246e-016 -15.205 -15.204 0.001 + CaH[14C]O3+ 6.328e-017 5.805e-017 -16.199 -16.236 -0.037 + H[14C][18O]O2- 5.976e-018 5.468e-018 -17.224 -17.262 -0.039 + H[14C]O[18O]O- 5.976e-018 5.468e-018 -17.224 -17.262 -0.039 + H[14C]O2[18O]- 5.976e-018 5.468e-018 -17.224 -17.262 -0.039 + Ca[14C]O3 3.468e-018 3.474e-018 -17.460 -17.459 0.001 + [14C]O[18O] 2.593e-018 2.597e-018 -17.586 -17.585 0.001 + [14C]O3-2 1.777e-018 1.246e-018 -17.750 -17.905 -0.154 + CaH[14C]O2[18O]+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 + CaH[14C][18O]O2+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 + CaH[14C]O[18O]O+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 + Ca[14C]O2[18O] 2.076e-020 2.079e-020 -19.683 -19.682 0.001 + H[14C][18O]2O- 1.192e-020 1.091e-020 -19.924 -19.962 -0.039 + H[14C][18O]O[18O]- 1.192e-020 1.091e-020 -19.924 -19.962 -0.039 + H[14C]O[18O]2- 1.192e-020 1.091e-020 -19.924 -19.962 -0.039 + [14C]O2[18O]-2 1.064e-020 7.457e-021 -19.973 -20.127 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 5.723e-017 + O[18O] 5.712e-017 5.721e-017 -16.243 -16.243 0.001 + [18O]2 5.698e-020 5.708e-020 -19.244 -19.244 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.19 -125.05 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 + [14C]H4(g) -132.43 -135.29 -2.86 [14C]H4 + [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 + [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] + [18O]2(g) -16.95 -19.24 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.26 -12.11 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.41 -6.71 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.23 -123.09 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.12 -39.27 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.95 -13.84 -2.89 O2 + O[18O](g) -13.65 -16.54 -2.89 O[18O] + + +Reaction step 7. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 7 3.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.06e-003 + Calcite 1.04e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 6.39e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.31e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 8.98e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.15e-005 5.45e-006 1.09e-002 + Ca[13C]O2[18O](s) 7.09e-008 3.36e-008 6.71e-005 + Ca[13C]O[18O]2(s) 1.45e-010 6.89e-011 1.38e-007 + Ca[13C][18O]3(s) 9.95e-014 4.72e-014 9.42e-011 + Ca[14C]O3(s) 6.16e-016 2.66e-016 5.83e-013 + Ca[14C]O2[18O](s) 3.79e-018 1.64e-018 3.59e-015 + Ca[14C]O[18O]2(s) 7.78e-021 3.36e-021 7.37e-018 + Ca[14C][18O]3(s) 5.33e-024 2.30e-024 5.04e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9952 permil + R(13C) 1.10474e-002 -11.877 permil + R(14C) 5.89001e-013 50.09 pmc + R(18O) H2O(l) 1.99518e-003 -4.9968 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9968 permil + R(13C) CO2(aq) 1.09684e-002 -18.948 permil + R(14C) CO2(aq) 5.80596e-013 49.375 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9968 permil + R(13C) HCO3- 1.10638e-002 -10.413 permil + R(14C) HCO3- 5.90742e-013 50.238 pmc + R(18O) CO3-2 1.99518e-003 -4.9968 permil + R(13C) CO3-2 1.10479e-002 -11.833 permil + R(14C) CO3-2 5.89047e-013 50.094 pmc + R(18O) Calcite 2.05262e-003 23.649 permil + R(13C) Calcite 1.10857e-002 -8.4532 permil + R(14C) Calcite 5.93084e-013 50.437 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2702e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7267e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.452e-005 6.433e-005 + [14C] 3.440e-015 3.430e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.034 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.782 -122.782 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.979e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.033e-008 6.043e-008 -7.219 -7.219 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.280e-039 + H2 6.399e-040 6.409e-040 -39.194 -39.193 0.001 +O(0) 2.026e-014 + O2 1.009e-014 1.011e-014 -13.996 -13.995 0.001 + O[18O] 4.026e-017 4.033e-017 -16.395 -16.394 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.742 -124.741 0.001 +[13C](4) 6.452e-005 + H[13C]O3- 5.204e-005 4.761e-005 -4.284 -4.322 -0.039 + [13C]O2 1.093e-005 1.094e-005 -4.962 -4.961 0.001 + CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 + H[13C]O2[18O]- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 + H[13C][18O]O2- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 + H[13C]O[18O]O- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 + Ca[13C]O3 6.033e-008 6.043e-008 -7.219 -7.219 0.001 + [13C]O[18O] 4.544e-008 4.551e-008 -7.343 -7.342 0.001 + [13C]O3-2 3.092e-008 2.167e-008 -7.510 -7.664 -0.154 + CaH[13C]O[18O]O+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 + CaH[13C][18O]O2+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 + CaH[13C]O2[18O]+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 + Ca[13C]O2[18O] 3.611e-010 3.617e-010 -9.442 -9.442 0.001 + H[13C][18O]O[18O]- 2.071e-010 1.895e-010 -9.684 -9.722 -0.039 + H[13C][18O]2O- 2.071e-010 1.895e-010 -9.684 -9.722 -0.039 + H[13C]O[18O]2- 2.071e-010 1.895e-010 -9.684 -9.722 -0.039 + [13C]O2[18O]-2 1.851e-010 1.297e-010 -9.733 -9.887 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.018 -135.018 0.001 +[14C](4) 3.440e-015 + H[14C]O3- 2.778e-015 2.542e-015 -14.556 -14.595 -0.039 + [14C]O2 5.784e-016 5.794e-016 -15.238 -15.237 0.001 + CaH[14C]O3+ 5.869e-017 5.385e-017 -16.231 -16.269 -0.037 + H[14C][18O]O2- 5.543e-018 5.072e-018 -17.256 -17.295 -0.039 + H[14C]O[18O]O- 5.543e-018 5.072e-018 -17.256 -17.295 -0.039 + H[14C]O2[18O]- 5.543e-018 5.072e-018 -17.256 -17.295 -0.039 + Ca[14C]O3 3.217e-018 3.222e-018 -17.493 -17.492 0.001 + [14C]O[18O] 2.405e-018 2.409e-018 -17.619 -17.618 0.001 + [14C]O3-2 1.649e-018 1.156e-018 -17.783 -17.937 -0.154 + CaH[14C]O2[18O]+ 1.171e-019 1.074e-019 -18.931 -18.969 -0.037 + CaH[14C][18O]O2+ 1.171e-019 1.074e-019 -18.931 -18.969 -0.037 + CaH[14C]O[18O]O+ 1.171e-019 1.074e-019 -18.931 -18.969 -0.037 + Ca[14C]O2[18O] 1.925e-020 1.929e-020 -19.715 -19.715 0.001 + H[14C][18O]O[18O]- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 + H[14C]O[18O]2- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 + H[14C][18O]2O- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 + [14C]O2[18O]-2 9.869e-021 6.917e-021 -20.006 -20.160 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 4.034e-017 + O[18O] 4.026e-017 4.033e-017 -16.395 -16.394 0.001 + [18O]2 4.017e-020 4.023e-020 -19.396 -19.395 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.88 -124.74 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.13 -20.64 -1.50 [14C][18O]2 + [14C]H4(g) -132.16 -135.02 -2.86 [14C]H4 + [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 + [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] + [18O]2(g) -17.11 -19.40 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.30 -12.14 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.44 -6.74 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.23 -4.04 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.13 -9.44 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.92 -122.78 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.04 -39.19 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.10 -14.00 -2.89 O2 + O[18O](g) -13.80 -16.70 -2.89 O[18O] + + +Reaction step 8. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 8 4.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.56e-003 + Calcite 1.53e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 9.42e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.93e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.32e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.70e-005 5.46e-006 1.09e-002 + Ca[13C]O2[18O](s) 1.05e-007 3.36e-008 6.71e-005 + Ca[13C]O[18O]2(s) 2.15e-010 6.90e-011 1.38e-007 + Ca[13C][18O]3(s) 1.47e-013 4.72e-014 9.43e-011 + Ca[14C]O3(s) 8.46e-016 2.30e-016 5.44e-013 + Ca[14C]O2[18O](s) 5.21e-018 1.42e-018 3.35e-015 + Ca[14C]O[18O]2(s) 1.07e-020 2.91e-021 6.87e-018 + Ca[14C][18O]3(s) 7.32e-024 1.99e-024 4.70e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9951 permil + R(13C) 1.10553e-002 -11.171 permil + R(14C) 5.49226e-013 46.707 pmc + R(18O) H2O(l) 1.99518e-003 -4.9966 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9966 permil + R(13C) CO2(aq) 1.09762e-002 -18.247 permil + R(14C) CO2(aq) 5.41388e-013 46.041 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9966 permil + R(13C) HCO3- 1.10717e-002 -9.7058 permil + R(14C) HCO3- 5.50849e-013 46.845 pmc + R(18O) CO3-2 1.99518e-003 -4.9966 permil + R(13C) CO3-2 1.10558e-002 -11.127 permil + R(14C) CO3-2 5.49269e-013 46.711 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.10936e-002 -7.7444 permil + R(14C) Calcite 5.53034e-013 47.031 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2836e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7195e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.456e-005 6.438e-005 + [14C] 3.208e-015 3.198e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.072 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.088 -123.087 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.979e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.038e-008 6.048e-008 -7.219 -7.218 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.074e-039 + H2 5.368e-040 5.376e-040 -39.270 -39.270 0.001 +O(0) 2.879e-014 + O2 1.434e-014 1.436e-014 -13.843 -13.843 0.001 + O[18O] 5.722e-017 5.732e-017 -16.242 -16.242 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.047 -125.046 0.001 +[13C](4) 6.456e-005 + H[13C]O3- 5.207e-005 4.765e-005 -4.283 -4.322 -0.039 + [13C]O2 1.093e-005 1.095e-005 -4.961 -4.960 0.001 + CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 + H[13C][18O]O2- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 + H[13C]O[18O]O- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 + H[13C]O2[18O]- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 + Ca[13C]O3 6.038e-008 6.048e-008 -7.219 -7.218 0.001 + [13C]O[18O] 4.547e-008 4.554e-008 -7.342 -7.342 0.001 + [13C]O3-2 3.095e-008 2.169e-008 -7.509 -7.664 -0.154 + CaH[13C][18O]O2+ 2.195e-009 2.014e-009 -8.659 -8.696 -0.037 + CaH[13C]O2[18O]+ 2.195e-009 2.014e-009 -8.659 -8.696 -0.037 + CaH[13C]O[18O]O+ 2.195e-009 2.014e-009 -8.659 -8.696 -0.037 + Ca[13C]O2[18O] 3.614e-010 3.620e-010 -9.442 -9.441 0.001 + H[13C][18O]O[18O]- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 + H[13C][18O]2O- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 + H[13C]O[18O]2- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 + [13C]O2[18O]-2 1.852e-010 1.298e-010 -9.732 -9.887 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.354 -135.353 0.001 +[14C](4) 3.208e-015 + H[14C]O3- 2.591e-015 2.371e-015 -14.587 -14.625 -0.039 + [14C]O2 5.393e-016 5.402e-016 -15.268 -15.267 0.001 + CaH[14C]O3+ 5.473e-017 5.021e-017 -16.262 -16.299 -0.037 + H[14C][18O]O2- 5.169e-018 4.730e-018 -17.287 -17.325 -0.039 + H[14C]O[18O]O- 5.169e-018 4.730e-018 -17.287 -17.325 -0.039 + H[14C]O2[18O]- 5.169e-018 4.730e-018 -17.287 -17.325 -0.039 + Ca[14C]O3 3.000e-018 3.005e-018 -17.523 -17.522 0.001 + [14C]O[18O] 2.243e-018 2.246e-018 -17.649 -17.649 0.001 + [14C]O3-2 1.537e-018 1.078e-018 -17.813 -17.968 -0.154 + CaH[14C]O2[18O]+ 1.092e-019 1.002e-019 -18.962 -18.999 -0.037 + CaH[14C][18O]O2+ 1.092e-019 1.002e-019 -18.962 -18.999 -0.037 + CaH[14C]O[18O]O+ 1.092e-019 1.002e-019 -18.962 -18.999 -0.037 + Ca[14C]O2[18O] 1.795e-020 1.798e-020 -19.746 -19.745 0.001 + H[14C]O[18O]2- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 + H[14C][18O]2O- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 + H[14C][18O]O[18O]- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 + [14C]O2[18O]-2 9.202e-021 6.450e-021 -20.036 -20.190 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 5.734e-017 + O[18O] 5.722e-017 5.732e-017 -16.242 -16.242 0.001 + [18O]2 5.708e-020 5.718e-020 -19.243 -19.243 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.19 -125.05 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.16 -20.67 -1.50 [14C][18O]2 + [14C]H4(g) -132.49 -135.35 -2.86 [14C]H4 + [14C]O2(g) -13.80 -15.27 -1.47 [14C]O2 + [14C]O[18O](g) -16.18 -17.97 -1.79 [14C]O[18O] + [18O]2(g) -16.95 -19.24 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.33 -12.17 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.48 -6.77 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.26 -4.07 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.16 -9.47 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.23 -123.09 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.12 -39.27 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.95 -13.84 -2.89 O2 + O[18O](g) -13.65 -16.54 -2.89 O[18O] + + +Reaction step 9. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 9 4.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.06e-003 + Calcite 2.02e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.24e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.55e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.75e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.24e-005 5.47e-006 1.09e-002 + Ca[13C]O2[18O](s) 1.38e-007 3.37e-008 6.72e-005 + Ca[13C]O[18O]2(s) 2.84e-010 6.91e-011 1.38e-007 + Ca[13C][18O]3(s) 1.94e-013 4.73e-014 9.44e-011 + Ca[14C]O3(s) 1.05e-015 2.01e-016 5.09e-013 + Ca[14C]O2[18O](s) 6.45e-018 1.24e-018 3.14e-015 + Ca[14C]O[18O]2(s) 1.32e-020 2.54e-021 6.44e-018 + Ca[14C][18O]3(s) 9.06e-024 1.74e-024 4.40e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.995 permil + R(13C) 1.10622e-002 -10.554 permil + R(14C) 5.14484e-013 43.753 pmc + R(18O) H2O(l) 1.99518e-003 -4.9965 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9965 permil + R(13C) CO2(aq) 1.09830e-002 -17.634 permil + R(14C) CO2(aq) 5.07141e-013 43.128 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9965 permil + R(13C) HCO3- 1.10786e-002 -9.0877 permil + R(14C) HCO3- 5.16004e-013 43.882 pmc + R(18O) CO3-2 1.99518e-003 -4.9965 permil + R(13C) CO3-2 1.10627e-002 -10.51 permil + R(14C) CO3-2 5.14524e-013 43.756 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11005e-002 -7.125 permil + R(14C) Calcite 5.18050e-013 44.056 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5967e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.460e-005 6.442e-005 + [14C] 3.005e-015 2.996e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.081 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.156 -123.155 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.041e-008 6.051e-008 -7.219 -7.218 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.032e-039 + H2 5.161e-040 5.170e-040 -39.287 -39.287 0.001 +O(0) 3.114e-014 + O2 1.551e-014 1.553e-014 -13.809 -13.809 0.001 + O[18O] 6.189e-017 6.199e-017 -16.208 -16.208 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.115 -125.114 0.001 +[13C](4) 6.460e-005 + H[13C]O3- 5.211e-005 4.768e-005 -4.283 -4.322 -0.039 + [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 + CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 + H[13C]O[18O]O- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 + H[13C]O2[18O]- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 + H[13C][18O]O2- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 + Ca[13C]O3 6.041e-008 6.051e-008 -7.219 -7.218 0.001 + [13C]O[18O] 4.550e-008 4.557e-008 -7.342 -7.341 0.001 + [13C]O3-2 3.096e-008 2.170e-008 -7.509 -7.663 -0.154 + CaH[13C]O2[18O]+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 + CaH[13C]O[18O]O+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 + CaH[13C][18O]O2+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 + Ca[13C]O2[18O] 3.616e-010 3.622e-010 -9.442 -9.441 0.001 + H[13C][18O]O[18O]- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 + H[13C][18O]2O- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 + H[13C]O[18O]2- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 + [13C]O2[18O]-2 1.853e-010 1.299e-010 -9.732 -9.886 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.451 -135.450 0.001 +[14C](4) 3.005e-015 + H[14C]O3- 2.427e-015 2.221e-015 -14.615 -14.654 -0.039 + [14C]O2 5.052e-016 5.060e-016 -15.297 -15.296 0.001 + CaH[14C]O3+ 5.127e-017 4.703e-017 -16.290 -16.328 -0.037 + H[14C][18O]O2- 4.842e-018 4.430e-018 -17.315 -17.354 -0.039 + H[14C]O[18O]O- 4.842e-018 4.430e-018 -17.315 -17.354 -0.039 + H[14C]O2[18O]- 4.842e-018 4.430e-018 -17.315 -17.354 -0.039 + Ca[14C]O3 2.810e-018 2.814e-018 -17.551 -17.551 0.001 + [14C]O[18O] 2.101e-018 2.104e-018 -17.678 -17.677 0.001 + [14C]O3-2 1.440e-018 1.009e-018 -17.842 -17.996 -0.154 + CaH[14C]O2[18O]+ 1.023e-019 9.384e-020 -18.990 -19.028 -0.037 + CaH[14C][18O]O2+ 1.023e-019 9.384e-020 -18.990 -19.028 -0.037 + CaH[14C]O[18O]O+ 1.023e-019 9.384e-020 -18.990 -19.028 -0.037 + Ca[14C]O2[18O] 1.682e-020 1.685e-020 -19.774 -19.774 0.001 + H[14C][18O]2O- 9.661e-021 8.840e-021 -20.015 -20.054 -0.039 + H[14C][18O]O[18O]- 9.661e-021 8.840e-021 -20.015 -20.054 -0.039 + H[14C]O[18O]2- 9.661e-021 8.840e-021 -20.015 -20.054 -0.039 + [14C]O2[18O]-2 8.620e-021 6.042e-021 -20.064 -20.219 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 6.201e-017 + O[18O] 6.189e-017 6.199e-017 -16.208 -16.208 0.001 + [18O]2 6.174e-020 6.184e-020 -19.209 -19.209 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.25 -125.11 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.19 -20.70 -1.50 [14C][18O]2 + [14C]H4(g) -132.59 -135.45 -2.86 [14C]H4 + [14C]O2(g) -13.83 -15.30 -1.47 [14C]O2 + [14C]O[18O](g) -16.21 -18.00 -1.79 [14C]O[18O] + [18O]2(g) -16.92 -19.21 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.36 -12.20 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.50 -6.80 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.29 -4.10 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.19 -9.50 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.30 -123.16 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.14 -39.29 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.92 -13.81 -2.89 O2 + O[18O](g) -13.62 -16.51 -2.89 O[18O] + + +Reaction step 10. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 10 5.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.56e-003 + Calcite 2.51e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.55e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.18e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.17e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.79e-005 5.47e-006 1.09e-002 + Ca[13C]O2[18O](s) 1.72e-007 3.37e-008 6.72e-005 + Ca[13C]O[18O]2(s) 3.53e-010 6.92e-011 1.38e-007 + Ca[13C][18O]3(s) 2.41e-013 4.73e-014 9.44e-011 + Ca[14C]O3(s) 1.22e-015 1.77e-016 4.79e-013 + Ca[14C]O2[18O](s) 7.54e-018 1.09e-018 2.95e-015 + Ca[14C]O[18O]2(s) 1.55e-020 2.24e-021 6.05e-018 + Ca[14C][18O]3(s) 1.06e-023 1.53e-024 4.14e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9948 permil + R(13C) 1.10683e-002 -10.01 permil + R(14C) 4.83875e-013 41.15 pmc + R(18O) H2O(l) 1.99518e-003 -4.9964 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9964 permil + R(13C) CO2(aq) 1.09891e-002 -17.094 permil + R(14C) CO2(aq) 4.76969e-013 40.563 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9964 permil + R(13C) HCO3- 1.10847e-002 -8.5429 permil + R(14C) HCO3- 4.85305e-013 41.271 pmc + R(18O) CO3-2 1.99518e-003 -4.9964 permil + R(13C) CO3-2 1.10688e-002 -9.9657 permil + R(14C) CO3-2 4.83913e-013 41.153 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11066e-002 -6.5792 permil + R(14C) Calcite 4.87229e-013 41.435 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2434e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.667e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.464e-005 6.445e-005 + [14C] 2.826e-015 2.818e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.075 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.109 -123.108 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.045e-008 6.055e-008 -7.219 -7.218 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.061e-039 + H2 5.303e-040 5.312e-040 -39.275 -39.275 0.001 +O(0) 2.950e-014 + O2 1.469e-014 1.472e-014 -13.833 -13.832 0.001 + O[18O] 5.863e-017 5.872e-017 -16.232 -16.231 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.068 -125.067 0.001 +[13C](4) 6.464e-005 + H[13C]O3- 5.213e-005 4.770e-005 -4.283 -4.321 -0.039 + [13C]O2 1.095e-005 1.097e-005 -4.961 -4.960 0.001 + CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 + H[13C]O2[18O]- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 + H[13C][18O]O2- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 + H[13C]O[18O]O- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 + Ca[13C]O3 6.045e-008 6.055e-008 -7.219 -7.218 0.001 + [13C]O[18O] 4.552e-008 4.560e-008 -7.342 -7.341 0.001 + [13C]O3-2 3.098e-008 2.172e-008 -7.509 -7.663 -0.154 + CaH[13C]O[18O]O+ 2.197e-009 2.016e-009 -8.658 -8.696 -0.037 + CaH[13C][18O]O2+ 2.197e-009 2.016e-009 -8.658 -8.696 -0.037 + CaH[13C]O2[18O]+ 2.197e-009 2.016e-009 -8.658 -8.696 -0.037 + Ca[13C]O2[18O] 3.618e-010 3.624e-010 -9.442 -9.441 0.001 + H[13C][18O]O[18O]- 2.075e-010 1.899e-010 -9.683 -9.722 -0.039 + H[13C][18O]2O- 2.075e-010 1.899e-010 -9.683 -9.722 -0.039 + H[13C]O[18O]2- 2.075e-010 1.899e-010 -9.683 -9.722 -0.039 + [13C]O2[18O]-2 1.854e-010 1.300e-010 -9.732 -9.886 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.430 -135.430 0.001 +[14C](4) 2.826e-015 + H[14C]O3- 2.282e-015 2.088e-015 -14.642 -14.680 -0.039 + [14C]O2 4.752e-016 4.759e-016 -15.323 -15.322 0.001 + CaH[14C]O3+ 4.822e-017 4.424e-017 -16.317 -16.354 -0.037 + H[14C][18O]O2- 4.554e-018 4.167e-018 -17.342 -17.380 -0.039 + H[14C]O[18O]O- 4.554e-018 4.167e-018 -17.342 -17.380 -0.039 + H[14C]O2[18O]- 4.554e-018 4.167e-018 -17.342 -17.380 -0.039 + Ca[14C]O3 2.643e-018 2.647e-018 -17.578 -17.577 0.001 + [14C]O[18O] 1.976e-018 1.979e-018 -17.704 -17.704 0.001 + [14C]O3-2 1.354e-018 9.494e-019 -17.868 -18.023 -0.154 + CaH[14C]O2[18O]+ 9.620e-020 8.826e-020 -19.017 -19.054 -0.037 + CaH[14C][18O]O2+ 9.620e-020 8.826e-020 -19.017 -19.054 -0.037 + CaH[14C]O[18O]O+ 9.620e-020 8.826e-020 -19.017 -19.054 -0.037 + Ca[14C]O2[18O] 1.582e-020 1.584e-020 -19.801 -19.800 0.001 + H[14C][18O]O[18O]- 9.086e-021 8.314e-021 -20.042 -20.080 -0.039 + H[14C]O[18O]2- 9.086e-021 8.314e-021 -20.042 -20.080 -0.039 + H[14C][18O]2O- 9.086e-021 8.314e-021 -20.042 -20.080 -0.039 + [14C]O2[18O]-2 8.107e-021 5.682e-021 -20.091 -20.245 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 5.874e-017 + O[18O] 5.863e-017 5.872e-017 -16.232 -16.231 0.001 + [18O]2 5.849e-020 5.858e-020 -19.233 -19.232 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.21 -125.07 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.22 -20.72 -1.50 [14C][18O]2 + [14C]H4(g) -132.57 -135.43 -2.86 [14C]H4 + [14C]O2(g) -13.85 -15.32 -1.47 [14C]O2 + [14C]O[18O](g) -16.24 -18.02 -1.79 [14C]O[18O] + [18O]2(g) -16.94 -19.23 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.38 -12.23 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.53 -6.83 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.32 -4.13 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.22 -9.53 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.25 -123.11 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.12 -39.27 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.94 -13.83 -2.89 O2 + O[18O](g) -13.64 -16.53 -2.89 O[18O] + + +Reaction step 11. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 11 5.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.06e-003 + Calcite 3.00e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.85e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.80e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.60e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.34e-005 5.47e-006 1.09e-002 + Ca[13C]O2[18O](s) 2.06e-007 3.37e-008 6.73e-005 + Ca[13C]O[18O]2(s) 4.22e-010 6.92e-011 1.38e-007 + Ca[13C][18O]3(s) 2.89e-013 4.73e-014 9.45e-011 + Ca[14C]O3(s) 1.38e-015 1.57e-016 4.52e-013 + Ca[14C]O2[18O](s) 8.51e-018 9.68e-019 2.78e-015 + Ca[14C]O[18O]2(s) 1.75e-020 1.99e-021 5.71e-018 + Ca[14C][18O]3(s) 1.19e-023 1.36e-024 3.91e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9947 permil + R(13C) 1.10737e-002 -9.5267 permil + R(14C) 4.56704e-013 38.839 pmc + R(18O) H2O(l) 1.99518e-003 -4.9962 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9962 permil + R(13C) CO2(aq) 1.09944e-002 -16.615 permil + R(14C) CO2(aq) 4.50186e-013 38.285 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9962 permil + R(13C) HCO3- 1.10901e-002 -8.0592 permil + R(14C) HCO3- 4.58053e-013 38.954 pmc + R(18O) CO3-2 1.99518e-003 -4.9962 permil + R(13C) CO3-2 1.10742e-002 -9.4827 permil + R(14C) CO3-2 4.56739e-013 38.842 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11121e-002 -6.0945 permil + R(14C) Calcite 4.59870e-013 39.108 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2597e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7376e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.467e-005 6.448e-005 + [14C] 2.667e-015 2.659e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.172 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.889 -123.888 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.048e-008 6.058e-008 -7.218 -7.218 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.768e-040 + H2 3.384e-040 3.390e-040 -39.471 -39.470 0.001 +O(0) 7.244e-014 + O2 3.608e-014 3.613e-014 -13.443 -13.442 0.001 + O[18O] 1.440e-016 1.442e-016 -15.842 -15.841 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.848 -125.847 0.001 +[13C](4) 6.467e-005 + H[13C]O3- 5.216e-005 4.772e-005 -4.283 -4.321 -0.039 + [13C]O2 1.095e-005 1.097e-005 -4.960 -4.960 0.001 + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 + H[13C][18O]O2- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 + H[13C]O[18O]O- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 + H[13C]O2[18O]- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 + Ca[13C]O3 6.048e-008 6.058e-008 -7.218 -7.218 0.001 + [13C]O[18O] 4.554e-008 4.562e-008 -7.342 -7.341 0.001 + [13C]O3-2 3.100e-008 2.173e-008 -7.509 -7.663 -0.154 + CaH[13C][18O]O2+ 2.198e-009 2.017e-009 -8.658 -8.695 -0.037 + CaH[13C]O2[18O]+ 2.198e-009 2.017e-009 -8.658 -8.695 -0.037 + CaH[13C]O[18O]O+ 2.198e-009 2.017e-009 -8.658 -8.695 -0.037 + Ca[13C]O2[18O] 3.620e-010 3.626e-010 -9.441 -9.441 0.001 + H[13C][18O]O[18O]- 2.076e-010 1.900e-010 -9.683 -9.721 -0.039 + H[13C][18O]2O- 2.076e-010 1.900e-010 -9.683 -9.721 -0.039 + H[13C]O[18O]2- 2.076e-010 1.900e-010 -9.683 -9.721 -0.039 + [13C]O2[18O]-2 1.855e-010 1.300e-010 -9.732 -9.886 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.236 -136.235 0.001 +[14C](4) 2.667e-015 + H[14C]O3- 2.154e-015 1.971e-015 -14.667 -14.705 -0.039 + [14C]O2 4.485e-016 4.492e-016 -15.348 -15.348 0.001 + CaH[14C]O3+ 4.551e-017 4.175e-017 -16.342 -16.379 -0.037 + H[14C][18O]O2- 4.298e-018 3.933e-018 -17.367 -17.405 -0.039 + H[14C]O[18O]O- 4.298e-018 3.933e-018 -17.367 -17.405 -0.039 + H[14C]O2[18O]- 4.298e-018 3.933e-018 -17.367 -17.405 -0.039 + Ca[14C]O3 2.494e-018 2.498e-018 -17.603 -17.602 0.001 + [14C]O[18O] 1.865e-018 1.868e-018 -17.729 -17.729 0.001 + [14C]O3-2 1.278e-018 8.960e-019 -17.893 -18.048 -0.154 + CaH[14C]O2[18O]+ 9.080e-020 8.330e-020 -19.042 -19.079 -0.037 + CaH[14C][18O]O2+ 9.080e-020 8.330e-020 -19.042 -19.079 -0.037 + CaH[14C]O[18O]O+ 9.080e-020 8.330e-020 -19.042 -19.079 -0.037 + Ca[14C]O2[18O] 1.493e-020 1.495e-020 -19.826 -19.825 0.001 + H[14C]O[18O]2- 8.576e-021 7.847e-021 -20.067 -20.105 -0.039 + H[14C][18O]2O- 8.576e-021 7.847e-021 -20.067 -20.105 -0.039 + H[14C][18O]O[18O]- 8.576e-021 7.847e-021 -20.067 -20.105 -0.039 + [14C]O2[18O]-2 7.652e-021 5.363e-021 -20.116 -20.271 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 1.442e-016 + O[18O] 1.440e-016 1.442e-016 -15.842 -15.841 0.001 + [18O]2 1.436e-019 1.438e-019 -18.843 -18.842 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.99 -125.85 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 + [14C]H4(g) -133.37 -136.23 -2.86 [14C]H4 + [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 + [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] + [18O]2(g) -16.55 -18.84 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.56 -6.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.03 -123.89 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.32 -39.47 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.55 -13.44 -2.89 O2 + O[18O](g) -13.25 -16.14 -2.89 O[18O] + + +Reaction step 12. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 12 6.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.56e-003 + Calcite 3.50e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.15e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.42e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.02e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.89e-005 5.48e-006 1.09e-002 + Ca[13C]O2[18O](s) 2.39e-007 3.37e-008 6.73e-005 + Ca[13C]O[18O]2(s) 4.91e-010 6.92e-011 1.38e-007 + Ca[13C][18O]3(s) 3.36e-013 4.74e-014 9.45e-011 + Ca[14C]O3(s) 1.52e-015 1.41e-016 4.28e-013 + Ca[14C]O2[18O](s) 9.37e-018 8.65e-019 2.64e-015 + Ca[14C]O[18O]2(s) 1.92e-020 1.78e-021 5.41e-018 + Ca[14C][18O]3(s) 1.32e-023 1.22e-024 3.70e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9946 permil + R(13C) 1.10785e-002 -9.0949 permil + R(14C) 4.32422e-013 36.774 pmc + R(18O) H2O(l) 1.99518e-003 -4.9961 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9961 permil + R(13C) CO2(aq) 1.09992e-002 -16.186 permil + R(14C) CO2(aq) 4.26251e-013 36.249 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9961 permil + R(13C) HCO3- 1.10949e-002 -7.6268 permil + R(14C) HCO3- 4.33700e-013 36.883 pmc + R(18O) CO3-2 1.99518e-003 -4.9961 permil + R(13C) CO3-2 1.10790e-002 -9.0509 permil + R(14C) CO3-2 4.32456e-013 36.777 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11169e-002 -5.6612 permil + R(14C) Calcite 4.35419e-013 37.029 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2589e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5687e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.470e-005 6.451e-005 + [14C] 2.525e-015 2.518e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.162 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.809 -123.809 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.050e-008 6.060e-008 -7.218 -7.218 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 7.086e-040 + H2 3.543e-040 3.549e-040 -39.451 -39.450 0.001 +O(0) 6.609e-014 + O2 3.291e-014 3.297e-014 -13.483 -13.482 0.001 + O[18O] 1.313e-016 1.316e-016 -15.882 -15.881 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.768 -125.767 0.001 +[13C](4) 6.470e-005 + H[13C]O3- 5.218e-005 4.775e-005 -4.282 -4.321 -0.039 + [13C]O2 1.096e-005 1.098e-005 -4.960 -4.960 0.001 + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 + H[13C]O[18O]O- 1.041e-007 9.526e-008 -6.983 -7.021 -0.039 + H[13C]O2[18O]- 1.041e-007 9.526e-008 -6.983 -7.021 -0.039 + H[13C][18O]O2- 1.041e-007 9.526e-008 -6.983 -7.021 -0.039 + Ca[13C]O3 6.050e-008 6.060e-008 -7.218 -7.218 0.001 + [13C]O[18O] 4.556e-008 4.564e-008 -7.341 -7.341 0.001 + [13C]O3-2 3.101e-008 2.174e-008 -7.509 -7.663 -0.154 + CaH[13C]O2[18O]+ 2.199e-009 2.018e-009 -8.658 -8.695 -0.037 + CaH[13C]O[18O]O+ 2.199e-009 2.018e-009 -8.658 -8.695 -0.037 + CaH[13C][18O]O2+ 2.199e-009 2.018e-009 -8.658 -8.695 -0.037 + Ca[13C]O2[18O] 3.621e-010 3.627e-010 -9.441 -9.440 0.001 + H[13C][18O]O[18O]- 2.077e-010 1.901e-010 -9.683 -9.721 -0.039 + H[13C][18O]2O- 2.077e-010 1.901e-010 -9.683 -9.721 -0.039 + H[13C]O[18O]2- 2.077e-010 1.901e-010 -9.683 -9.721 -0.039 + [13C]O2[18O]-2 1.856e-010 1.301e-010 -9.731 -9.886 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.180 -136.179 0.001 +[14C](4) 2.525e-015 + H[14C]O3- 2.040e-015 1.866e-015 -14.690 -14.729 -0.039 + [14C]O2 4.246e-016 4.253e-016 -15.372 -15.371 0.001 + CaH[14C]O3+ 4.309e-017 3.953e-017 -16.366 -16.403 -0.037 + H[14C][18O]O2- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 + H[14C]O[18O]O- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 + H[14C]O2[18O]- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 + Ca[14C]O3 2.362e-018 2.365e-018 -17.627 -17.626 0.001 + [14C]O[18O] 1.766e-018 1.769e-018 -17.753 -17.752 0.001 + [14C]O3-2 1.210e-018 8.484e-019 -17.917 -18.071 -0.154 + CaH[14C]O2[18O]+ 8.597e-020 7.887e-020 -19.066 -19.103 -0.037 + CaH[14C][18O]O2+ 8.597e-020 7.887e-020 -19.066 -19.103 -0.037 + CaH[14C]O[18O]O+ 8.597e-020 7.887e-020 -19.066 -19.103 -0.037 + Ca[14C]O2[18O] 1.414e-020 1.416e-020 -19.850 -19.849 0.001 + H[14C][18O]2O- 8.120e-021 7.429e-021 -20.090 -20.129 -0.039 + H[14C][18O]O[18O]- 8.120e-021 7.429e-021 -20.090 -20.129 -0.039 + H[14C]O[18O]2- 8.120e-021 7.429e-021 -20.090 -20.129 -0.039 + [14C]O2[18O]-2 7.245e-021 5.078e-021 -20.140 -20.294 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 1.316e-016 + O[18O] 1.313e-016 1.316e-016 -15.882 -15.881 0.001 + [18O]2 1.310e-019 1.312e-019 -18.883 -18.882 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.91 -125.77 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.27 -20.77 -1.50 [14C][18O]2 + [14C]H4(g) -133.32 -136.18 -2.86 [14C]H4 + [14C]O2(g) -13.90 -15.37 -1.47 [14C]O2 + [14C]O[18O](g) -16.28 -18.07 -1.79 [14C]O[18O] + [18O]2(g) -16.59 -18.88 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.43 -12.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.58 -6.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.37 -4.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.27 -9.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.95 -123.81 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.30 -39.45 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.59 -13.48 -2.89 O2 + O[18O](g) -13.29 -16.18 -2.89 O[18O] + + +Reaction step 13. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 13 6.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.06e-003 + Calcite 3.99e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.46e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.04e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.45e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.43e-005 5.48e-006 1.09e-002 + Ca[13C]O2[18O](s) 2.73e-007 3.38e-008 6.73e-005 + Ca[13C]O[18O]2(s) 5.60e-010 6.93e-011 1.38e-007 + Ca[13C][18O]3(s) 3.83e-013 4.74e-014 9.45e-011 + Ca[14C]O3(s) 1.65e-015 1.26e-016 4.06e-013 + Ca[14C]O2[18O](s) 1.02e-017 7.78e-019 2.50e-015 + Ca[14C]O[18O]2(s) 2.08e-020 1.60e-021 5.14e-018 + Ca[14C][18O]3(s) 1.43e-023 1.09e-024 3.51e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9944 permil + R(13C) 1.10829e-002 -8.7067 permil + R(14C) 4.10592e-013 34.918 pmc + R(18O) H2O(l) 1.99518e-003 -4.9959 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9959 permil + R(13C) CO2(aq) 1.10035e-002 -15.8 permil + R(14C) CO2(aq) 4.04732e-013 34.419 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9959 permil + R(13C) HCO3- 1.10993e-002 -7.238 permil + R(14C) HCO3- 4.11805e-013 35.021 pmc + R(18O) CO3-2 1.99518e-003 -4.9959 permil + R(13C) CO3-2 1.10833e-002 -8.6627 permil + R(14C) CO3-2 4.10624e-013 34.92 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11213e-002 -5.2717 permil + R(14C) Calcite 4.13438e-013 35.16 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2403e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6368e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.472e-005 6.453e-005 + [14C] 2.398e-015 2.391e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.211 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.199 -124.199 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.103e-006 1.012e-006 -5.958 -5.995 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.053e-008 6.062e-008 -7.218 -7.217 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.661e-040 + H2 2.830e-040 2.835e-040 -39.548 -39.547 0.001 +O(0) 1.035e-013 + O2 5.157e-014 5.165e-014 -13.288 -13.287 0.001 + O[18O] 2.058e-016 2.061e-016 -15.687 -15.686 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.158 -126.157 0.001 +[13C](4) 6.472e-005 + H[13C]O3- 5.220e-005 4.776e-005 -4.282 -4.321 -0.039 + [13C]O2 1.096e-005 1.098e-005 -4.960 -4.959 0.001 + CaH[13C]O3+ 1.103e-006 1.012e-006 -5.958 -5.995 -0.037 + H[13C]O2[18O]- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 + H[13C][18O]O2- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 + H[13C]O[18O]O- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 + Ca[13C]O3 6.053e-008 6.062e-008 -7.218 -7.217 0.001 + [13C]O[18O] 4.558e-008 4.566e-008 -7.341 -7.340 0.001 + [13C]O3-2 3.102e-008 2.174e-008 -7.508 -7.663 -0.154 + CaH[13C]O[18O]O+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 + CaH[13C][18O]O2+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 + CaH[13C]O2[18O]+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 + Ca[13C]O2[18O] 3.623e-010 3.629e-010 -9.441 -9.440 0.001 + H[13C][18O]O[18O]- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 + H[13C][18O]2O- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 + H[13C]O[18O]2- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 + [13C]O2[18O]-2 1.857e-010 1.301e-010 -9.731 -9.886 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.592 -136.591 0.001 +[14C](4) 2.398e-015 + H[14C]O3- 1.937e-015 1.772e-015 -14.713 -14.752 -0.039 + [14C]O2 4.032e-016 4.039e-016 -15.394 -15.394 0.001 + CaH[14C]O3+ 4.091e-017 3.754e-017 -16.388 -16.426 -0.037 + H[14C][18O]O2- 3.864e-018 3.536e-018 -17.413 -17.452 -0.039 + H[14C]O[18O]O- 3.864e-018 3.536e-018 -17.413 -17.452 -0.039 + H[14C]O2[18O]- 3.864e-018 3.536e-018 -17.413 -17.452 -0.039 + Ca[14C]O3 2.242e-018 2.246e-018 -17.649 -17.649 0.001 + [14C]O[18O] 1.677e-018 1.679e-018 -17.776 -17.775 0.001 + [14C]O3-2 1.149e-018 8.056e-019 -17.940 -18.094 -0.154 + CaH[14C]O2[18O]+ 8.163e-020 7.489e-020 -19.088 -19.126 -0.037 + CaH[14C][18O]O2+ 8.163e-020 7.489e-020 -19.088 -19.126 -0.037 + CaH[14C]O[18O]O+ 8.163e-020 7.489e-020 -19.088 -19.126 -0.037 + Ca[14C]O2[18O] 1.342e-020 1.344e-020 -19.872 -19.871 0.001 + H[14C][18O]O[18O]- 7.710e-021 7.054e-021 -20.113 -20.152 -0.039 + H[14C]O[18O]2- 7.710e-021 7.054e-021 -20.113 -20.152 -0.039 + H[14C][18O]2O- 7.710e-021 7.054e-021 -20.113 -20.152 -0.039 + [14C]O2[18O]-2 6.879e-021 4.822e-021 -20.162 -20.317 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 2.062e-016 + O[18O] 2.058e-016 2.061e-016 -15.687 -15.686 0.001 + [18O]2 2.053e-019 2.056e-019 -18.688 -18.687 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.30 -126.16 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.29 -20.79 -1.50 [14C][18O]2 + [14C]H4(g) -133.73 -136.59 -2.86 [14C]H4 + [14C]O2(g) -13.93 -15.39 -1.47 [14C]O2 + [14C]O[18O](g) -16.31 -18.09 -1.79 [14C]O[18O] + [18O]2(g) -16.40 -18.69 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.45 -12.30 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.60 -6.90 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.39 -4.20 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.29 -9.60 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.34 -124.20 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.40 -39.55 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.39 -13.29 -2.89 O2 + O[18O](g) -13.09 -15.99 -2.89 O[18O] + + +Reaction step 14. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 14 7.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.56e-003 + Calcite 4.48e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.76e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.66e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.87e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.98e-005 5.48e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.07e-007 3.38e-008 6.73e-005 + Ca[13C]O[18O]2(s) 6.30e-010 6.93e-011 1.38e-007 + Ca[13C][18O]3(s) 4.31e-013 4.74e-014 9.46e-011 + Ca[14C]O3(s) 1.76e-015 1.14e-016 3.87e-013 + Ca[14C]O2[18O](s) 1.09e-017 7.03e-019 2.38e-015 + Ca[14C]O[18O]2(s) 2.23e-020 1.44e-021 4.89e-018 + Ca[14C][18O]3(s) 1.52e-023 9.88e-025 3.35e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9943 permil + R(13C) 1.10868e-002 -8.3557 permil + R(14C) 3.90860e-013 33.24 pmc + R(18O) H2O(l) 1.99518e-003 -4.9958 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9958 permil + R(13C) CO2(aq) 1.10074e-002 -15.452 permil + R(14C) CO2(aq) 3.85282e-013 32.765 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9958 permil + R(13C) HCO3- 1.11032e-002 -6.8864 permil + R(14C) HCO3- 3.92014e-013 33.338 pmc + R(18O) CO3-2 1.99518e-003 -4.9958 permil + R(13C) CO3-2 1.10873e-002 -8.3116 permil + R(14C) CO3-2 3.90890e-013 33.242 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11252e-002 -4.9194 permil + R(14C) Calcite 3.93569e-013 33.47 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2423e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6654e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.475e-005 6.456e-005 + [14C] 2.283e-015 2.276e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.207 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.167 -124.166 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.767e-040 + H2 2.884e-040 2.888e-040 -39.540 -39.539 0.001 +O(0) 9.977e-014 + O2 4.969e-014 4.977e-014 -13.304 -13.303 0.001 + O[18O] 1.983e-016 1.986e-016 -15.703 -15.702 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.125 -126.125 0.001 +[13C](4) 6.475e-005 + H[13C]O3- 5.222e-005 4.778e-005 -4.282 -4.321 -0.039 + [13C]O2 1.097e-005 1.098e-005 -4.960 -4.959 0.001 + CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 + H[13C][18O]O2- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 + H[13C]O[18O]O- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 + H[13C]O2[18O]- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 + Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 + [13C]O[18O] 4.560e-008 4.567e-008 -7.341 -7.340 0.001 + [13C]O3-2 3.103e-008 2.175e-008 -7.508 -7.663 -0.154 + CaH[13C][18O]O2+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 + CaH[13C]O2[18O]+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 + CaH[13C]O[18O]O+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 + Ca[13C]O2[18O] 3.624e-010 3.630e-010 -9.441 -9.440 0.001 + H[13C][18O]O[18O]- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 + H[13C][18O]2O- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 + H[13C]O[18O]2- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 + [13C]O2[18O]-2 1.857e-010 1.302e-010 -9.731 -9.885 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.581 -136.581 0.001 +[14C](4) 2.283e-015 + H[14C]O3- 1.844e-015 1.687e-015 -14.734 -14.773 -0.039 + [14C]O2 3.838e-016 3.844e-016 -15.416 -15.415 0.001 + CaH[14C]O3+ 3.895e-017 3.573e-017 -16.410 -16.447 -0.037 + H[14C][18O]O2- 3.678e-018 3.366e-018 -17.434 -17.473 -0.039 + H[14C]O[18O]O- 3.678e-018 3.366e-018 -17.434 -17.473 -0.039 + H[14C]O2[18O]- 3.678e-018 3.366e-018 -17.434 -17.473 -0.039 + Ca[14C]O3 2.135e-018 2.138e-018 -17.671 -17.670 0.001 + [14C]O[18O] 1.596e-018 1.599e-018 -17.797 -17.796 0.001 + [14C]O3-2 1.094e-018 7.669e-019 -17.961 -18.115 -0.154 + CaH[14C]O2[18O]+ 7.771e-020 7.129e-020 -19.110 -19.147 -0.037 + CaH[14C][18O]O2+ 7.771e-020 7.129e-020 -19.110 -19.147 -0.037 + CaH[14C]O[18O]O+ 7.771e-020 7.129e-020 -19.110 -19.147 -0.037 + Ca[14C]O2[18O] 1.278e-020 1.280e-020 -19.894 -19.893 0.001 + H[14C]O[18O]2- 7.339e-021 6.715e-021 -20.134 -20.173 -0.039 + H[14C][18O]2O- 7.339e-021 6.715e-021 -20.134 -20.173 -0.039 + H[14C][18O]O[18O]- 7.339e-021 6.715e-021 -20.134 -20.173 -0.039 + [14C]O2[18O]-2 6.549e-021 4.590e-021 -20.184 -20.338 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 1.987e-016 + O[18O] 1.983e-016 1.986e-016 -15.703 -15.702 0.001 + [18O]2 1.978e-019 1.981e-019 -18.704 -18.703 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.26 -126.12 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.31 -20.82 -1.50 [14C][18O]2 + [14C]H4(g) -133.72 -136.58 -2.86 [14C]H4 + [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 + [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] + [18O]2(g) -16.41 -18.70 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.48 -12.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.62 -6.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.41 -4.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.31 -9.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.31 -124.17 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.39 -39.54 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.41 -13.30 -2.89 O2 + O[18O](g) -13.11 -16.00 -2.89 O[18O] + + +Reaction step 15. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 15 7.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.06e-003 + Calcite 4.97e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.06e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.28e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.30e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.53e-005 5.49e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.41e-007 3.38e-008 6.74e-005 + Ca[13C]O[18O]2(s) 6.99e-010 6.93e-011 1.38e-007 + Ca[13C][18O]3(s) 4.78e-013 4.74e-014 9.46e-011 + Ca[14C]O3(s) 1.87e-015 1.04e-016 3.69e-013 + Ca[14C]O2[18O](s) 1.15e-017 6.39e-019 2.27e-015 + Ca[14C]O[18O]2(s) 2.36e-020 1.31e-021 4.67e-018 + Ca[14C][18O]3(s) 1.61e-023 8.97e-025 3.19e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9941 permil + R(13C) 1.10903e-002 -8.0368 permil + R(14C) 3.72937e-013 31.715 pmc + R(18O) H2O(l) 1.99518e-003 -4.9957 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9957 permil + R(13C) CO2(aq) 1.10110e-002 -15.135 permil + R(14C) CO2(aq) 3.67615e-013 31.263 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9957 permil + R(13C) HCO3- 1.11068e-002 -6.5671 permil + R(14C) HCO3- 3.74039e-013 31.809 pmc + R(18O) CO3-2 1.99518e-003 -4.9957 permil + R(13C) CO3-2 1.10908e-002 -7.9928 permil + R(14C) CO3-2 3.72966e-013 31.718 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11288e-002 -4.5994 permil + R(14C) Calcite 3.75522e-013 31.935 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2954e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6784e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.477e-005 6.458e-005 + [14C] 2.178e-015 2.172e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.173 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.895 -123.895 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.057e-008 6.067e-008 -7.218 -7.217 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.744e-040 + H2 3.372e-040 3.377e-040 -39.472 -39.471 0.001 +O(0) 7.297e-014 + O2 3.634e-014 3.640e-014 -13.440 -13.439 0.001 + O[18O] 1.450e-016 1.452e-016 -15.839 -15.838 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.853 -125.853 0.001 +[13C](4) 6.477e-005 + H[13C]O3- 5.224e-005 4.780e-005 -4.282 -4.321 -0.039 + [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 + CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 + H[13C]O[18O]O- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 + H[13C]O2[18O]- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 + H[13C][18O]O2- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 + Ca[13C]O3 6.057e-008 6.067e-008 -7.218 -7.217 0.001 + [13C]O[18O] 4.561e-008 4.569e-008 -7.341 -7.340 0.001 + [13C]O3-2 3.104e-008 2.176e-008 -7.508 -7.662 -0.154 + CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 + CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 + CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 + Ca[13C]O2[18O] 3.625e-010 3.631e-010 -9.441 -9.440 0.001 + H[13C][18O]O[18O]- 2.079e-010 1.903e-010 -9.682 -9.721 -0.039 + H[13C][18O]2O- 2.079e-010 1.903e-010 -9.682 -9.721 -0.039 + H[13C]O[18O]2- 2.079e-010 1.903e-010 -9.682 -9.721 -0.039 + [13C]O2[18O]-2 1.858e-010 1.302e-010 -9.731 -9.885 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.330 -136.329 0.001 +[14C](4) 2.178e-015 + H[14C]O3- 1.759e-015 1.610e-015 -14.755 -14.793 -0.039 + [14C]O2 3.662e-016 3.668e-016 -15.436 -15.436 0.001 + CaH[14C]O3+ 3.716e-017 3.409e-017 -16.430 -16.467 -0.037 + H[14C][18O]O2- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 + H[14C]O[18O]O- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 + H[14C]O2[18O]- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 + Ca[14C]O3 2.037e-018 2.040e-018 -17.691 -17.690 0.001 + [14C]O[18O] 1.523e-018 1.525e-018 -17.817 -17.817 0.001 + [14C]O3-2 1.044e-018 7.317e-019 -17.981 -18.136 -0.154 + CaH[14C]O2[18O]+ 7.414e-020 6.802e-020 -19.130 -19.167 -0.037 + CaH[14C][18O]O2+ 7.414e-020 6.802e-020 -19.130 -19.167 -0.037 + CaH[14C]O[18O]O+ 7.414e-020 6.802e-020 -19.130 -19.167 -0.037 + Ca[14C]O2[18O] 1.219e-020 1.221e-020 -19.914 -19.913 0.001 + H[14C][18O]2O- 7.003e-021 6.407e-021 -20.155 -20.193 -0.039 + H[14C][18O]O[18O]- 7.003e-021 6.407e-021 -20.155 -20.193 -0.039 + H[14C]O[18O]2- 7.003e-021 6.407e-021 -20.155 -20.193 -0.039 + [14C]O2[18O]-2 6.248e-021 4.380e-021 -20.204 -20.359 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 1.453e-016 + O[18O] 1.450e-016 1.452e-016 -15.839 -15.838 0.001 + [18O]2 1.447e-019 1.449e-019 -18.840 -18.839 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.99 -125.85 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.33 -20.84 -1.50 [14C][18O]2 + [14C]H4(g) -133.47 -136.33 -2.86 [14C]H4 + [14C]O2(g) -13.97 -15.44 -1.47 [14C]O2 + [14C]O[18O](g) -16.35 -18.14 -1.79 [14C]O[18O] + [18O]2(g) -16.55 -18.84 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.50 -12.34 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.64 -6.94 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.43 -4.24 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.33 -9.64 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.03 -123.89 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.32 -39.47 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.55 -13.44 -2.89 O2 + O[18O](g) -13.25 -16.14 -2.89 O[18O] + + +Reaction step 16. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 16 8.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.56e-003 + Calcite 5.46e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.36e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.90e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.72e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 6.08e-005 5.49e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.74e-007 3.38e-008 6.74e-005 + Ca[13C]O[18O]2(s) 7.68e-010 6.94e-011 1.38e-007 + Ca[13C][18O]3(s) 5.26e-013 4.75e-014 9.46e-011 + Ca[14C]O3(s) 1.96e-015 9.46e-017 3.53e-013 + Ca[14C]O2[18O](s) 1.21e-017 5.83e-019 2.17e-015 + Ca[14C]O[18O]2(s) 2.48e-020 1.20e-021 4.46e-018 + Ca[14C][18O]3(s) 1.70e-023 8.18e-025 3.05e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.994 permil + R(13C) 1.10936e-002 -7.7458 permil + R(14C) 3.56586e-013 30.325 pmc + R(18O) H2O(l) 1.99518e-003 -4.9955 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9955 permil + R(13C) CO2(aq) 1.10142e-002 -14.846 permil + R(14C) CO2(aq) 3.51497e-013 29.892 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9955 permil + R(13C) HCO3- 1.11100e-002 -6.2757 permil + R(14C) HCO3- 3.57640e-013 30.414 pmc + R(18O) CO3-2 1.99518e-003 -4.9955 permil + R(13C) CO3-2 1.10941e-002 -7.7018 permil + R(14C) CO3-2 3.56614e-013 30.327 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11320e-002 -4.3075 permil + R(14C) Calcite 3.59058e-013 30.535 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5826e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.479e-005 6.460e-005 + [14C] 2.082e-015 2.076e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.137 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.605 -123.604 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 7.969e-040 + H2 3.985e-040 3.991e-040 -39.400 -39.399 0.001 +O(0) 5.225e-014 + O2 2.602e-014 2.606e-014 -13.585 -13.584 0.001 + O[18O] 1.038e-016 1.040e-016 -15.984 -15.983 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.563 -125.563 0.001 +[13C](4) 6.479e-005 + H[13C]O3- 5.225e-005 4.781e-005 -4.282 -4.320 -0.039 + [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 + H[13C]O2[18O]- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 + H[13C][18O]O2- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 + H[13C]O[18O]O- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 + Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 + [13C]O[18O] 4.563e-008 4.570e-008 -7.341 -7.340 0.001 + [13C]O3-2 3.105e-008 2.176e-008 -7.508 -7.662 -0.154 + CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 + CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 + CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 + Ca[13C]O2[18O] 3.626e-010 3.632e-010 -9.441 -9.440 0.001 + H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 + H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 + H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 + [13C]O2[18O]-2 1.859e-010 1.303e-010 -9.731 -9.885 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.059 -136.059 0.001 +[14C](4) 2.082e-015 + H[14C]O3- 1.682e-015 1.539e-015 -14.774 -14.813 -0.039 + [14C]O2 3.502e-016 3.507e-016 -15.456 -15.455 0.001 + CaH[14C]O3+ 3.553e-017 3.260e-017 -16.449 -16.487 -0.037 + H[14C][18O]O2- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 + H[14C]O[18O]O- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 + H[14C]O2[18O]- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 + Ca[14C]O3 1.947e-018 1.951e-018 -17.711 -17.710 0.001 + [14C]O[18O] 1.456e-018 1.458e-018 -17.837 -17.836 0.001 + [14C]O3-2 9.981e-019 6.996e-019 -18.001 -18.155 -0.154 + CaH[14C]O2[18O]+ 7.089e-020 6.504e-020 -19.149 -19.187 -0.037 + CaH[14C][18O]O2+ 7.089e-020 6.504e-020 -19.149 -19.187 -0.037 + CaH[14C]O[18O]O+ 7.089e-020 6.504e-020 -19.149 -19.187 -0.037 + Ca[14C]O2[18O] 1.166e-020 1.168e-020 -19.933 -19.933 0.001 + H[14C][18O]O[18O]- 6.696e-021 6.126e-021 -20.174 -20.213 -0.039 + H[14C]O[18O]2- 6.696e-021 6.126e-021 -20.174 -20.213 -0.039 + H[14C][18O]2O- 6.696e-021 6.126e-021 -20.174 -20.213 -0.039 + [14C]O2[18O]-2 5.974e-021 4.188e-021 -20.224 -20.378 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 1.040e-016 + O[18O] 1.038e-016 1.040e-016 -15.984 -15.983 0.001 + [18O]2 1.036e-019 1.037e-019 -18.985 -18.984 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.70 -125.56 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.35 -20.86 -1.50 [14C][18O]2 + [14C]H4(g) -133.20 -136.06 -2.86 [14C]H4 + [14C]O2(g) -13.99 -15.46 -1.47 [14C]O2 + [14C]O[18O](g) -16.37 -18.16 -1.79 [14C]O[18O] + [18O]2(g) -16.69 -18.98 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.52 -12.36 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.66 -6.96 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.45 -4.26 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.35 -9.66 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.74 -123.60 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.25 -39.40 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.69 -13.58 -2.89 O2 + O[18O](g) -13.39 -16.28 -2.89 O[18O] + + +Reaction step 17. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 17 8.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 6.06e-003 + Calcite 5.95e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.67e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 7.52e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 5.15e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 6.63e-005 5.49e-006 1.09e-002 + Ca[13C]O2[18O](s) 4.08e-007 3.38e-008 6.74e-005 + Ca[13C]O[18O]2(s) 8.38e-010 6.94e-011 1.38e-007 + Ca[13C][18O]3(s) 5.73e-013 4.75e-014 9.47e-011 + Ca[14C]O3(s) 2.05e-015 8.67e-017 3.38e-013 + Ca[14C]O2[18O](s) 1.26e-017 5.34e-019 2.08e-015 + Ca[14C]O[18O]2(s) 2.59e-020 1.10e-021 4.27e-018 + Ca[14C][18O]3(s) 1.77e-023 7.50e-025 2.92e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9939 permil + R(13C) 1.10966e-002 -7.4793 permil + R(14C) 3.41609e-013 29.051 pmc + R(18O) H2O(l) 1.99518e-003 -4.9954 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9954 permil + R(13C) CO2(aq) 1.10172e-002 -14.582 permil + R(14C) CO2(aq) 3.36734e-013 28.637 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9954 permil + R(13C) HCO3- 1.11130e-002 -6.0087 permil + R(14C) HCO3- 3.42618e-013 29.137 pmc + R(18O) CO3-2 1.99518e-003 -4.9954 permil + R(13C) CO3-2 1.10971e-002 -7.4352 permil + R(14C) CO3-2 3.41636e-013 29.053 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11350e-002 -4.04 permil + R(14C) Calcite 3.43977e-013 29.253 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2339e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6289e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.480e-005 6.461e-005 + [14C] 1.995e-015 1.989e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.137 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.610 -123.609 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.060e-008 6.070e-008 -7.218 -7.217 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 7.949e-040 + H2 3.974e-040 3.981e-040 -39.401 -39.400 0.001 +O(0) 5.252e-014 + O2 2.616e-014 2.620e-014 -13.582 -13.582 0.001 + O[18O] 1.044e-016 1.045e-016 -15.981 -15.981 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.568 -125.567 0.001 +[13C](4) 6.480e-005 + H[13C]O3- 5.227e-005 4.782e-005 -4.282 -4.320 -0.039 + [13C]O2 1.098e-005 1.099e-005 -4.960 -4.959 0.001 + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 + H[13C][18O]O2- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 + H[13C]O[18O]O- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 + H[13C]O2[18O]- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 + Ca[13C]O3 6.060e-008 6.070e-008 -7.218 -7.217 0.001 + [13C]O[18O] 4.564e-008 4.571e-008 -7.341 -7.340 0.001 + [13C]O3-2 3.106e-008 2.177e-008 -7.508 -7.662 -0.154 + CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 + CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 + CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 + Ca[13C]O2[18O] 3.627e-010 3.633e-010 -9.440 -9.440 0.001 + H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 + H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 + H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 + [13C]O2[18O]-2 1.859e-010 1.303e-010 -9.731 -9.885 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.082 -136.082 0.001 +[14C](4) 1.995e-015 + H[14C]O3- 1.611e-015 1.474e-015 -14.793 -14.831 -0.039 + [14C]O2 3.354e-016 3.360e-016 -15.474 -15.474 0.001 + CaH[14C]O3+ 3.404e-017 3.123e-017 -16.468 -16.505 -0.037 + H[14C][18O]O2- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 + H[14C]O[18O]O- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 + H[14C]O2[18O]- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 + Ca[14C]O3 1.866e-018 1.869e-018 -17.729 -17.728 0.001 + [14C]O[18O] 1.395e-018 1.397e-018 -17.855 -17.855 0.001 + [14C]O3-2 9.562e-019 6.702e-019 -18.019 -18.174 -0.154 + CaH[14C]O2[18O]+ 6.791e-020 6.231e-020 -19.168 -19.205 -0.037 + CaH[14C][18O]O2+ 6.791e-020 6.231e-020 -19.168 -19.205 -0.037 + CaH[14C]O[18O]O+ 6.791e-020 6.231e-020 -19.168 -19.205 -0.037 + Ca[14C]O2[18O] 1.117e-020 1.119e-020 -19.952 -19.951 0.001 + H[14C]O[18O]2- 6.414e-021 5.869e-021 -20.193 -20.231 -0.039 + H[14C][18O]2O- 6.414e-021 5.869e-021 -20.193 -20.231 -0.039 + H[14C][18O]O[18O]- 6.414e-021 5.869e-021 -20.193 -20.231 -0.039 + [14C]O2[18O]-2 5.723e-021 4.012e-021 -20.242 -20.397 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 1.046e-016 + O[18O] 1.044e-016 1.045e-016 -15.981 -15.981 0.001 + [18O]2 1.041e-019 1.043e-019 -18.982 -18.982 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.71 -125.57 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.37 -20.87 -1.50 [14C][18O]2 + [14C]H4(g) -133.22 -136.08 -2.86 [14C]H4 + [14C]O2(g) -14.00 -15.47 -1.47 [14C]O2 + [14C]O[18O](g) -16.39 -18.17 -1.79 [14C]O[18O] + [18O]2(g) -16.69 -18.98 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.53 -12.38 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.68 -6.98 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.47 -4.28 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.37 -9.68 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.75 -123.61 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.25 -39.40 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.69 -13.58 -2.89 O2 + O[18O](g) -13.39 -16.28 -2.89 O[18O] + + +Reaction step 18. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 18 9.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 6.56e-003 + Calcite 6.44e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.97e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 8.15e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 5.57e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 7.18e-005 5.49e-006 1.09e-002 + Ca[13C]O2[18O](s) 4.42e-007 3.38e-008 6.74e-005 + Ca[13C]O[18O]2(s) 9.07e-010 6.94e-011 1.38e-007 + Ca[13C][18O]3(s) 6.21e-013 4.75e-014 9.47e-011 + Ca[14C]O3(s) 2.13e-015 7.97e-017 3.24e-013 + Ca[14C]O2[18O](s) 1.31e-017 4.91e-019 2.00e-015 + Ca[14C]O[18O]2(s) 2.69e-020 1.01e-021 4.10e-018 + Ca[14C][18O]3(s) 1.84e-023 6.89e-025 2.81e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9937 permil + R(13C) 1.10993e-002 -7.2342 permil + R(14C) 3.27839e-013 27.88 pmc + R(18O) H2O(l) 1.99518e-003 -4.9952 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9952 permil + R(13C) CO2(aq) 1.10199e-002 -14.338 permil + R(14C) CO2(aq) 3.23160e-013 27.482 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9952 permil + R(13C) HCO3- 1.11158e-002 -5.7633 permil + R(14C) HCO3- 3.28808e-013 27.963 pmc + R(18O) CO3-2 1.99518e-003 -4.9952 permil + R(13C) CO3-2 1.10998e-002 -7.1901 permil + R(14C) CO3-2 3.27865e-013 27.882 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11378e-002 -3.794 permil + R(14C) Calcite 3.30111e-013 28.073 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2858e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5967e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.482e-005 6.463e-005 + [14C] 1.915e-015 1.909e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.155 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.750 -123.749 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 7.331e-040 + H2 3.666e-040 3.672e-040 -39.436 -39.435 0.001 +O(0) 6.174e-014 + O2 3.075e-014 3.080e-014 -13.512 -13.511 0.001 + O[18O] 1.227e-016 1.229e-016 -15.911 -15.910 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.708 -125.707 0.001 +[13C](4) 6.482e-005 + H[13C]O3- 5.228e-005 4.783e-005 -4.282 -4.320 -0.039 + [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 + H[13C]O[18O]O- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 + H[13C]O2[18O]- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 + H[13C][18O]O2- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 + Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 + [13C]O[18O] 4.565e-008 4.572e-008 -7.341 -7.340 0.001 + [13C]O3-2 3.107e-008 2.178e-008 -7.508 -7.662 -0.154 + CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 + CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 + CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 + Ca[13C]O2[18O] 3.628e-010 3.634e-010 -9.440 -9.440 0.001 + H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 + H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 + H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 + [13C]O2[18O]-2 1.860e-010 1.303e-010 -9.731 -9.885 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.241 -136.240 0.001 +[14C](4) 1.915e-015 + H[14C]O3- 1.546e-015 1.415e-015 -14.811 -14.849 -0.039 + [14C]O2 3.219e-016 3.225e-016 -15.492 -15.492 0.001 + CaH[14C]O3+ 3.267e-017 2.997e-017 -16.486 -16.523 -0.037 + H[14C][18O]O2- 3.085e-018 2.823e-018 -17.511 -17.549 -0.039 + H[14C]O[18O]O- 3.085e-018 2.823e-018 -17.511 -17.549 -0.039 + H[14C]O2[18O]- 3.085e-018 2.823e-018 -17.511 -17.549 -0.039 + Ca[14C]O3 1.790e-018 1.793e-018 -17.747 -17.746 0.001 + [14C]O[18O] 1.339e-018 1.341e-018 -17.873 -17.873 0.001 + [14C]O3-2 9.177e-019 6.432e-019 -18.037 -18.192 -0.154 + CaH[14C]O2[18O]+ 6.518e-020 5.979e-020 -19.186 -19.223 -0.037 + CaH[14C][18O]O2+ 6.518e-020 5.979e-020 -19.186 -19.223 -0.037 + CaH[14C]O[18O]O+ 6.518e-020 5.979e-020 -19.186 -19.223 -0.037 + Ca[14C]O2[18O] 1.072e-020 1.073e-020 -19.970 -19.969 0.001 + H[14C][18O]2O- 6.156e-021 5.633e-021 -20.211 -20.249 -0.039 + H[14C][18O]O[18O]- 6.156e-021 5.633e-021 -20.211 -20.249 -0.039 + H[14C]O[18O]2- 6.156e-021 5.633e-021 -20.211 -20.249 -0.039 + [14C]O2[18O]-2 5.493e-021 3.850e-021 -20.260 -20.415 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 1.229e-016 + O[18O] 1.227e-016 1.229e-016 -15.911 -15.910 0.001 + [18O]2 1.224e-019 1.226e-019 -18.912 -18.912 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.85 -125.71 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 + [14C]H4(g) -133.38 -136.24 -2.86 [14C]H4 + [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 + [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] + [18O]2(g) -16.62 -18.91 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.55 -12.40 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.70 -7.00 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.49 -4.30 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.39 -9.70 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.89 -123.75 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.29 -39.44 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.62 -13.51 -2.89 O2 + O[18O](g) -13.32 -16.21 -2.89 O[18O] + + +Reaction step 19. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 19 9.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 7.06e-003 + Calcite 6.94e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 4.27e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 8.77e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 6.00e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 7.73e-005 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 4.76e-007 3.38e-008 6.74e-005 + Ca[13C]O[18O]2(s) 9.77e-010 6.94e-011 1.38e-007 + Ca[13C][18O]3(s) 6.68e-013 4.75e-014 9.47e-011 + Ca[14C]O3(s) 2.20e-015 7.35e-017 3.12e-013 + Ca[14C]O2[18O](s) 1.36e-017 4.53e-019 1.92e-015 + Ca[14C]O[18O]2(s) 2.78e-020 9.29e-022 3.94e-018 + Ca[14C][18O]3(s) 1.90e-023 6.36e-025 2.70e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9936 permil + R(13C) 1.11018e-002 -7.008 permil + R(14C) 3.15136e-013 26.8 pmc + R(18O) H2O(l) 1.99518e-003 -4.9951 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9951 permil + R(13C) CO2(aq) 1.10224e-002 -14.114 permil + R(14C) CO2(aq) 3.10639e-013 26.417 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9951 permil + R(13C) HCO3- 1.11183e-002 -5.5368 permil + R(14C) HCO3- 3.16067e-013 26.879 pmc + R(18O) CO3-2 1.99518e-003 -4.9951 permil + R(13C) CO3-2 1.11023e-002 -6.9639 permil + R(14C) CO3-2 3.15161e-013 26.802 pmc + R(18O) Calcite 2.05263e-003 23.651 permil + R(13C) Calcite 1.11403e-002 -3.5671 permil + R(14C) Calcite 3.17321e-013 26.986 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2614e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7226e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.483e-005 6.464e-005 + [14C] 1.840e-015 1.835e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.196 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.078 -124.077 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.063e-008 6.073e-008 -7.217 -7.217 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.072e-040 + H2 3.036e-040 3.041e-040 -39.518 -39.517 0.001 +O(0) 9.001e-014 + O2 4.483e-014 4.490e-014 -13.348 -13.348 0.001 + O[18O] 1.789e-016 1.792e-016 -15.747 -15.747 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.035 -126.035 0.001 +[13C](4) 6.483e-005 + H[13C]O3- 5.229e-005 4.784e-005 -4.282 -4.320 -0.039 + [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 + CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 + H[13C]O2[18O]- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 + H[13C][18O]O2- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 + H[13C]O[18O]O- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 + Ca[13C]O3 6.063e-008 6.073e-008 -7.217 -7.217 0.001 + [13C]O[18O] 4.566e-008 4.573e-008 -7.340 -7.340 0.001 + [13C]O3-2 3.107e-008 2.178e-008 -7.508 -7.662 -0.154 + CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 + CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 + CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 + Ca[13C]O2[18O] 3.629e-010 3.635e-010 -9.440 -9.440 0.001 + H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 + H[13C][18O]2O- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 + H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 + [13C]O2[18O]-2 1.860e-010 1.304e-010 -9.730 -9.885 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.585 -136.585 0.001 +[14C](4) 1.840e-015 + H[14C]O3- 1.486e-015 1.360e-015 -14.828 -14.866 -0.039 + [14C]O2 3.094e-016 3.100e-016 -15.509 -15.509 0.001 + CaH[14C]O3+ 3.140e-017 2.881e-017 -16.503 -16.540 -0.037 + H[14C][18O]O2- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 + H[14C]O[18O]O- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 + H[14C]O2[18O]- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 + Ca[14C]O3 1.721e-018 1.724e-018 -17.764 -17.763 0.001 + [14C]O[18O] 1.287e-018 1.289e-018 -17.890 -17.890 0.001 + [14C]O3-2 8.821e-019 6.183e-019 -18.054 -18.209 -0.154 + CaH[14C]O2[18O]+ 6.265e-020 5.748e-020 -19.203 -19.240 -0.037 + CaH[14C][18O]O2+ 6.265e-020 5.748e-020 -19.203 -19.240 -0.037 + CaH[14C]O[18O]O+ 6.265e-020 5.748e-020 -19.203 -19.240 -0.037 + Ca[14C]O2[18O] 1.030e-020 1.032e-020 -19.987 -19.986 0.001 + H[14C][18O]O[18O]- 5.917e-021 5.414e-021 -20.228 -20.266 -0.039 + H[14C]O[18O]2- 5.917e-021 5.414e-021 -20.228 -20.266 -0.039 + H[14C][18O]2O- 5.917e-021 5.414e-021 -20.228 -20.266 -0.039 + [14C]O2[18O]-2 5.280e-021 3.701e-021 -20.277 -20.432 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 1.792e-016 + O[18O] 1.789e-016 1.792e-016 -15.747 -15.747 0.001 + [18O]2 1.784e-019 1.787e-019 -18.749 -18.748 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.17 -126.03 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.41 -20.91 -1.50 [14C][18O]2 + [14C]H4(g) -133.72 -136.58 -2.86 [14C]H4 + [14C]O2(g) -14.04 -15.51 -1.47 [14C]O2 + [14C]O[18O](g) -16.42 -18.21 -1.79 [14C]O[18O] + [18O]2(g) -16.46 -18.75 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.57 -12.41 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.72 -7.01 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.51 -4.31 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.40 -9.71 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.22 -124.08 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.37 -39.52 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.46 -13.35 -2.89 O2 + O[18O](g) -13.16 -16.05 -2.89 O[18O] + + +Reaction step 20. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 20 1.0000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 7.56e-003 + Calcite 7.43e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 4.57e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 9.39e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 6.42e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 8.28e-005 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 5.10e-007 3.38e-008 6.74e-005 + Ca[13C]O[18O]2(s) 1.05e-009 6.94e-011 1.38e-007 + Ca[13C][18O]3(s) 7.16e-013 4.75e-014 9.47e-011 + Ca[14C]O3(s) 2.27e-015 6.80e-017 3.00e-013 + Ca[14C]O2[18O](s) 1.40e-017 4.19e-019 1.85e-015 + Ca[14C]O[18O]2(s) 2.87e-020 8.60e-022 3.80e-018 + Ca[14C][18O]3(s) 1.96e-023 5.88e-025 2.60e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9934 permil + R(13C) 1.11042e-002 -6.7987 permil + R(14C) 3.03381e-013 25.8 pmc + R(18O) H2O(l) 1.99518e-003 -4.995 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.995 permil + R(13C) CO2(aq) 1.10247e-002 -13.906 permil + R(14C) CO2(aq) 2.99051e-013 25.432 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.995 permil + R(13C) HCO3- 1.11206e-002 -5.3272 permil + R(14C) HCO3- 3.04277e-013 25.876 pmc + R(18O) CO3-2 1.99518e-003 -4.995 permil + R(13C) CO3-2 1.11047e-002 -6.7546 permil + R(14C) CO3-2 3.03405e-013 25.802 pmc + R(18O) Calcite 2.05263e-003 23.651 permil + R(13C) Calcite 1.11427e-002 -3.3571 permil + R(14C) Calcite 3.05484e-013 25.979 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2305e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6843e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.485e-005 6.466e-005 + [14C] 1.772e-015 1.767e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.174 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.902 -123.901 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.719e-040 + H2 3.360e-040 3.365e-040 -39.474 -39.473 0.001 +O(0) 7.350e-014 + O2 3.660e-014 3.666e-014 -13.436 -13.436 0.001 + O[18O] 1.461e-016 1.463e-016 -15.835 -15.835 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.859 -125.859 0.001 +[13C](4) 6.485e-005 + H[13C]O3- 5.230e-005 4.785e-005 -4.281 -4.320 -0.039 + [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 + H[13C][18O]O2- 1.043e-007 9.548e-008 -6.982 -7.020 -0.039 + H[13C]O[18O]O- 1.043e-007 9.548e-008 -6.982 -7.020 -0.039 + H[13C]O2[18O]- 1.043e-007 9.548e-008 -6.982 -7.020 -0.039 + Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 + [13C]O[18O] 4.567e-008 4.574e-008 -7.340 -7.340 0.001 + [13C]O3-2 3.108e-008 2.178e-008 -7.508 -7.662 -0.154 + CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 + CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 + CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 + Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 + H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 + H[13C][18O]2O- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 + H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 + [13C]O2[18O]-2 1.860e-010 1.304e-010 -9.730 -9.885 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.426 -136.425 0.001 +[14C](4) 1.772e-015 + H[14C]O3- 1.431e-015 1.309e-015 -14.844 -14.883 -0.039 + [14C]O2 2.979e-016 2.984e-016 -15.526 -15.525 0.001 + CaH[14C]O3+ 3.023e-017 2.773e-017 -16.520 -16.557 -0.037 + H[14C][18O]O2- 2.855e-018 2.612e-018 -17.544 -17.583 -0.039 + H[14C]O[18O]O- 2.855e-018 2.612e-018 -17.544 -17.583 -0.039 + H[14C]O2[18O]- 2.855e-018 2.612e-018 -17.544 -17.583 -0.039 + Ca[14C]O3 1.657e-018 1.660e-018 -17.781 -17.780 0.001 + [14C]O[18O] 1.239e-018 1.241e-018 -17.907 -17.906 0.001 + [14C]O3-2 8.492e-019 5.952e-019 -18.071 -18.225 -0.154 + CaH[14C]O2[18O]+ 6.031e-020 5.533e-020 -19.220 -19.257 -0.037 + CaH[14C][18O]O2+ 6.031e-020 5.533e-020 -19.220 -19.257 -0.037 + CaH[14C]O[18O]O+ 6.031e-020 5.533e-020 -19.220 -19.257 -0.037 + Ca[14C]O2[18O] 9.917e-021 9.933e-021 -20.004 -20.003 0.001 + H[14C]O[18O]2- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 + H[14C][18O]2O- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 + H[14C][18O]O[18O]- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 + [14C]O2[18O]-2 5.083e-021 3.563e-021 -20.294 -20.448 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 1.464e-016 + O[18O] 1.461e-016 1.463e-016 -15.835 -15.835 0.001 + [18O]2 1.457e-019 1.460e-019 -18.836 -18.836 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.00 -125.86 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 + [14C]H4(g) -133.57 -136.43 -2.86 [14C]H4 + [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 + [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] + [18O]2(g) -16.55 -18.84 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.59 -12.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.04 -123.90 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.32 -39.47 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.54 -13.44 -2.89 O2 + O[18O](g) -13.24 -16.14 -2.89 O[18O] + + +Reaction step 21. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 21 1.0500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 8.06e-003 + Calcite 7.92e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 4.88e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.00e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 6.85e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 8.83e-005 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 5.43e-007 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.12e-009 6.94e-011 1.38e-007 + Ca[13C][18O]3(s) 7.63e-013 4.75e-014 9.47e-011 + Ca[14C]O3(s) 2.33e-015 6.31e-017 2.89e-013 + Ca[14C]O2[18O](s) 1.44e-017 3.89e-019 1.78e-015 + Ca[14C]O[18O]2(s) 2.95e-020 7.98e-022 3.66e-018 + Ca[14C][18O]3(s) 2.02e-023 5.46e-025 2.50e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9933 permil + R(13C) 1.11064e-002 -6.6044 permil + R(14C) 2.92471e-013 24.872 pmc + R(18O) H2O(l) 1.99518e-003 -4.9948 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9948 permil + R(13C) CO2(aq) 1.10269e-002 -13.713 permil + R(14C) CO2(aq) 2.88297e-013 24.517 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9948 permil + R(13C) HCO3- 1.11228e-002 -5.1326 permil + R(14C) HCO3- 2.93336e-013 24.946 pmc + R(18O) CO3-2 1.99518e-003 -4.9948 permil + R(13C) CO3-2 1.11069e-002 -6.5603 permil + R(14C) CO3-2 2.92494e-013 24.874 pmc + R(18O) Calcite 2.05263e-003 23.651 permil + R(13C) Calcite 1.11448e-002 -3.1621 permil + R(14C) Calcite 2.94499e-013 25.045 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2888e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5556e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.486e-005 6.467e-005 + [14C] 1.708e-015 1.703e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.222 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.290 -124.290 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.065e-008 6.075e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.372e-040 + H2 2.686e-040 2.690e-040 -39.571 -39.570 0.001 +O(0) 1.150e-013 + O2 5.726e-014 5.736e-014 -13.242 -13.241 0.001 + O[18O] 2.285e-016 2.289e-016 -15.641 -15.640 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.248 -126.247 0.001 +[13C](4) 6.486e-005 + H[13C]O3- 5.231e-005 4.786e-005 -4.281 -4.320 -0.039 + [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 + H[13C]O[18O]O- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 + H[13C]O2[18O]- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 + H[13C][18O]O2- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 + Ca[13C]O3 6.065e-008 6.075e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.568e-008 4.575e-008 -7.340 -7.340 0.001 + [13C]O3-2 3.109e-008 2.179e-008 -7.507 -7.662 -0.154 + CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 + CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 + CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 + Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 + H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 + H[13C][18O]2O- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 + H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 + [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.830 -136.830 0.001 +[14C](4) 1.708e-015 + H[14C]O3- 1.380e-015 1.262e-015 -14.860 -14.899 -0.039 + [14C]O2 2.872e-016 2.877e-016 -15.542 -15.541 0.001 + CaH[14C]O3+ 2.914e-017 2.674e-017 -16.535 -16.573 -0.037 + H[14C][18O]O2- 2.752e-018 2.518e-018 -17.560 -17.599 -0.039 + H[14C]O[18O]O- 2.752e-018 2.518e-018 -17.560 -17.599 -0.039 + H[14C]O2[18O]- 2.752e-018 2.518e-018 -17.560 -17.599 -0.039 + Ca[14C]O3 1.597e-018 1.600e-018 -17.797 -17.796 0.001 + [14C]O[18O] 1.194e-018 1.196e-018 -17.923 -17.922 0.001 + [14C]O3-2 8.187e-019 5.738e-019 -18.087 -18.241 -0.154 + CaH[14C]O2[18O]+ 5.814e-020 5.334e-020 -19.235 -19.273 -0.037 + CaH[14C][18O]O2+ 5.814e-020 5.334e-020 -19.235 -19.273 -0.037 + CaH[14C]O[18O]O+ 5.814e-020 5.334e-020 -19.235 -19.273 -0.037 + Ca[14C]O2[18O] 9.560e-021 9.576e-021 -20.020 -20.019 0.001 + H[14C][18O]2O- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 + H[14C][18O]O[18O]- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 + H[14C]O[18O]2- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 + [14C]O2[18O]-2 4.900e-021 3.435e-021 -20.310 -20.464 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 2.290e-016 + O[18O] 2.285e-016 2.289e-016 -15.641 -15.640 0.001 + [18O]2 2.279e-019 2.283e-019 -18.642 -18.641 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.39 -126.25 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.44 -20.94 -1.50 [14C][18O]2 + [14C]H4(g) -133.97 -136.83 -2.86 [14C]H4 + [14C]O2(g) -14.07 -15.54 -1.47 [14C]O2 + [14C]O[18O](g) -16.45 -18.24 -1.79 [14C]O[18O] + [18O]2(g) -16.35 -18.64 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.60 -12.45 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.75 -7.05 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.54 -4.35 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.44 -9.75 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.43 -124.29 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.42 -39.57 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.35 -13.24 -2.89 O2 + O[18O](g) -13.05 -15.94 -2.89 O[18O] + + +Reaction step 22. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 22 1.1000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 8.56e-003 + Calcite 8.41e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 5.18e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.06e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 7.27e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 9.37e-005 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 5.77e-007 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.18e-009 6.94e-011 1.38e-007 + Ca[13C][18O]3(s) 8.11e-013 4.75e-014 9.48e-011 + Ca[14C]O3(s) 2.39e-015 5.88e-017 2.79e-013 + Ca[14C]O2[18O](s) 1.47e-017 3.62e-019 1.72e-015 + Ca[14C]O[18O]2(s) 3.02e-020 7.43e-022 3.53e-018 + Ca[14C][18O]3(s) 2.07e-023 5.08e-025 2.42e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9932 permil + R(13C) 1.11084e-002 -6.4236 permil + R(14C) 2.82319e-013 24.009 pmc + R(18O) H2O(l) 1.99518e-003 -4.9947 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9947 permil + R(13C) CO2(aq) 1.10289e-002 -13.534 permil + R(14C) CO2(aq) 2.78290e-013 23.666 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9947 permil + R(13C) HCO3- 1.11248e-002 -4.9516 permil + R(14C) HCO3- 2.83153e-013 24.08 pmc + R(18O) CO3-2 1.99518e-003 -4.9947 permil + R(13C) CO3-2 1.11089e-002 -6.3795 permil + R(14C) CO3-2 2.82341e-013 24.011 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11469e-002 -2.9807 permil + R(14C) Calcite 2.84276e-013 24.175 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2423e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6948e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.487e-005 6.468e-005 + [14C] 1.649e-015 1.644e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.206 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.158 -124.157 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.066e-008 6.076e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.797e-040 + H2 2.899e-040 2.903e-040 -39.538 -39.537 0.001 +O(0) 9.874e-014 + O2 4.917e-014 4.925e-014 -13.308 -13.308 0.001 + O[18O] 1.962e-016 1.965e-016 -15.707 -15.707 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.115 -126.115 0.001 +[13C](4) 6.487e-005 + H[13C]O3- 5.232e-005 4.787e-005 -4.281 -4.320 -0.039 + [13C]O2 1.099e-005 1.100e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 + H[13C]O2[18O]- 1.044e-007 9.551e-008 -6.981 -7.020 -0.039 + H[13C][18O]O2- 1.044e-007 9.551e-008 -6.981 -7.020 -0.039 + H[13C]O[18O]O- 1.044e-007 9.551e-008 -6.981 -7.020 -0.039 + Ca[13C]O3 6.066e-008 6.076e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.569e-008 4.576e-008 -7.340 -7.340 0.001 + [13C]O3-2 3.109e-008 2.179e-008 -7.507 -7.662 -0.154 + CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 + CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 + CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 + Ca[13C]O2[18O] 3.631e-010 3.637e-010 -9.440 -9.439 0.001 + H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 + H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 + H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 + [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.714 -136.713 0.001 +[14C](4) 1.649e-015 + H[14C]O3- 1.332e-015 1.218e-015 -14.876 -14.914 -0.039 + [14C]O2 2.772e-016 2.777e-016 -15.557 -15.556 0.001 + CaH[14C]O3+ 2.813e-017 2.581e-017 -16.551 -16.588 -0.037 + H[14C][18O]O2- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 + H[14C]O[18O]O- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 + H[14C]O2[18O]- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 + Ca[14C]O3 1.542e-018 1.544e-018 -17.812 -17.811 0.001 + [14C]O[18O] 1.153e-018 1.155e-018 -17.938 -17.938 0.001 + [14C]O3-2 7.902e-019 5.539e-019 -18.102 -18.257 -0.154 + CaH[14C]O2[18O]+ 5.613e-020 5.149e-020 -19.251 -19.288 -0.037 + CaH[14C][18O]O2+ 5.613e-020 5.149e-020 -19.251 -19.288 -0.037 + CaH[14C]O[18O]O+ 5.613e-020 5.149e-020 -19.251 -19.288 -0.037 + Ca[14C]O2[18O] 9.229e-021 9.244e-021 -20.035 -20.034 0.001 + H[14C][18O]O[18O]- 5.301e-021 4.850e-021 -20.276 -20.314 -0.039 + H[14C]O[18O]2- 5.301e-021 4.850e-021 -20.276 -20.314 -0.039 + H[14C][18O]2O- 5.301e-021 4.850e-021 -20.276 -20.314 -0.039 + [14C]O2[18O]-2 4.730e-021 3.315e-021 -20.325 -20.479 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 1.966e-016 + O[18O] 1.962e-016 1.965e-016 -15.707 -15.707 0.001 + [18O]2 1.957e-019 1.961e-019 -18.708 -18.708 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.25 -126.11 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.45 -20.96 -1.50 [14C][18O]2 + [14C]H4(g) -133.85 -136.71 -2.86 [14C]H4 + [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 + [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] + [18O]2(g) -16.42 -18.71 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.62 -12.46 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.76 -7.06 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.55 -4.36 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.45 -9.76 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.30 -124.16 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.39 -39.54 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.42 -13.31 -2.89 O2 + O[18O](g) -13.12 -16.01 -2.89 O[18O] + + +Reaction step 23. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 23 1.1500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 9.06e-003 + Calcite 8.90e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 5.48e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.13e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 7.70e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 9.92e-005 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 6.11e-007 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.25e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 8.58e-013 4.75e-014 9.48e-011 + Ca[14C]O3(s) 2.45e-015 5.48e-017 2.70e-013 + Ca[14C]O2[18O](s) 1.51e-017 3.38e-019 1.66e-015 + Ca[14C]O[18O]2(s) 3.09e-020 6.93e-022 3.41e-018 + Ca[14C][18O]3(s) 2.12e-023 4.74e-025 2.34e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.993 permil + R(13C) 1.11103e-002 -6.255 permil + R(14C) 2.72848e-013 23.204 pmc + R(18O) H2O(l) 1.99518e-003 -4.9945 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9945 permil + R(13C) CO2(aq) 1.10308e-002 -13.366 permil + R(14C) CO2(aq) 2.68954e-013 22.872 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9945 permil + R(13C) HCO3- 1.11267e-002 -4.7826 permil + R(14C) HCO3- 2.73654e-013 23.272 pmc + R(18O) CO3-2 1.99518e-003 -4.9945 permil + R(13C) CO3-2 1.11108e-002 -6.2108 permil + R(14C) CO3-2 2.72869e-013 23.205 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11488e-002 -2.8114 permil + R(14C) Calcite 2.74739e-013 23.364 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2552e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6174e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.488e-005 6.469e-005 + [14C] 1.593e-015 1.589e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.214 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.223 -124.222 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.956 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.586e-040 + H2 2.793e-040 2.798e-040 -39.554 -39.553 0.001 +O(0) 1.063e-013 + O2 5.296e-014 5.305e-014 -13.276 -13.275 0.001 + O[18O] 2.113e-016 2.117e-016 -15.675 -15.674 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.180 -126.179 0.001 +[13C](4) 6.488e-005 + H[13C]O3- 5.233e-005 4.788e-005 -4.281 -4.320 -0.039 + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.956 -5.994 -0.037 + H[13C][18O]O2- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 + H[13C]O[18O]O- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 + H[13C]O2[18O]- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 + Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.569e-008 4.577e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.110e-008 2.180e-008 -7.507 -7.662 -0.154 + CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.656 -8.694 -0.037 + CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.656 -8.694 -0.037 + CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.656 -8.694 -0.037 + Ca[13C]O2[18O] 3.632e-010 3.638e-010 -9.440 -9.439 0.001 + H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 + H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 + H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 + [13C]O2[18O]-2 1.861e-010 1.305e-010 -9.730 -9.885 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.793 -136.792 0.001 +[14C](4) 1.593e-015 + H[14C]O3- 1.287e-015 1.178e-015 -14.890 -14.929 -0.039 + [14C]O2 2.679e-016 2.684e-016 -15.572 -15.571 0.001 + CaH[14C]O3+ 2.719e-017 2.494e-017 -16.566 -16.603 -0.037 + H[14C][18O]O2- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 + H[14C]O[18O]O- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 + H[14C]O2[18O]- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 + Ca[14C]O3 1.490e-018 1.493e-018 -17.827 -17.826 0.001 + [14C]O[18O] 1.114e-018 1.116e-018 -17.953 -17.952 0.001 + [14C]O3-2 7.637e-019 5.353e-019 -18.117 -18.271 -0.154 + CaH[14C]O2[18O]+ 5.424e-020 4.976e-020 -19.266 -19.303 -0.037 + CaH[14C][18O]O2+ 5.424e-020 4.976e-020 -19.266 -19.303 -0.037 + CaH[14C]O[18O]O+ 5.424e-020 4.976e-020 -19.266 -19.303 -0.037 + Ca[14C]O2[18O] 8.919e-021 8.934e-021 -20.050 -20.049 0.001 + H[14C]O[18O]2- 5.123e-021 4.688e-021 -20.290 -20.329 -0.039 + H[14C][18O]2O- 5.123e-021 4.688e-021 -20.290 -20.329 -0.039 + H[14C][18O]O[18O]- 5.123e-021 4.688e-021 -20.290 -20.329 -0.039 + [14C]O2[18O]-2 4.571e-021 3.204e-021 -20.340 -20.494 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 2.118e-016 + O[18O] 2.113e-016 2.117e-016 -15.675 -15.674 0.001 + [18O]2 2.108e-019 2.112e-019 -18.676 -18.675 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.32 -126.18 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.47 -20.97 -1.50 [14C][18O]2 + [14C]H4(g) -133.93 -136.79 -2.86 [14C]H4 + [14C]O2(g) -14.10 -15.57 -1.47 [14C]O2 + [14C]O[18O](g) -16.48 -18.27 -1.79 [14C]O[18O] + [18O]2(g) -16.39 -18.68 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.63 -12.48 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.78 -7.08 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.57 -4.38 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.47 -9.78 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.36 -124.22 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.40 -39.55 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.38 -13.28 -2.89 O2 + O[18O](g) -13.08 -15.98 -2.89 O[18O] + + +Reaction step 24. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 24 1.2000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 9.56e-003 + Calcite 9.39e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 5.78e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.19e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 8.12e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.05e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 6.45e-007 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.32e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 9.06e-013 4.75e-014 9.48e-011 + Ca[14C]O3(s) 2.50e-015 5.13e-017 2.61e-013 + Ca[14C]O2[18O](s) 1.54e-017 3.16e-019 1.61e-015 + Ca[14C]O[18O]2(s) 3.16e-020 6.48e-022 3.30e-018 + Ca[14C][18O]3(s) 2.16e-023 4.43e-025 2.26e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9929 permil + R(13C) 1.11120e-002 -6.0972 permil + R(14C) 2.63992e-013 22.45 pmc + R(18O) H2O(l) 1.99519e-003 -4.9944 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99519e-003 -4.9944 permil + R(13C) CO2(aq) 1.10325e-002 -13.21 permil + R(14C) CO2(aq) 2.60224e-013 22.13 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99519e-003 -4.9944 permil + R(13C) HCO3- 1.11285e-002 -4.6246 permil + R(14C) HCO3- 2.64772e-013 22.517 pmc + R(18O) CO3-2 1.99519e-003 -4.9944 permil + R(13C) CO3-2 1.11125e-002 -6.0531 permil + R(14C) CO3-2 2.64012e-013 22.452 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11505e-002 -2.6531 permil + R(14C) Calcite 2.65822e-013 22.606 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2619e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6689e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.489e-005 6.470e-005 + [14C] 1.542e-015 1.537e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.179 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.940 -123.939 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.068e-008 6.078e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.572e-040 + H2 3.286e-040 3.291e-040 -39.483 -39.483 0.001 +O(0) 7.683e-014 + O2 3.826e-014 3.833e-014 -13.417 -13.416 0.001 + O[18O] 1.527e-016 1.529e-016 -15.816 -15.815 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.897 -125.897 0.001 +[13C](4) 6.489e-005 + H[13C]O3- 5.234e-005 4.789e-005 -4.281 -4.320 -0.039 + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 + H[13C]O[18O]O- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 + H[13C]O2[18O]- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 + H[13C][18O]O2- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 + Ca[13C]O3 6.068e-008 6.078e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.570e-008 4.578e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.110e-008 2.180e-008 -7.507 -7.662 -0.154 + CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 + CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 + CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 + Ca[13C]O2[18O] 3.632e-010 3.638e-010 -9.440 -9.439 0.001 + H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 + H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 + H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 + [13C]O2[18O]-2 1.862e-010 1.305e-010 -9.730 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.525 -136.524 0.001 +[14C](4) 1.542e-015 + H[14C]O3- 1.245e-015 1.139e-015 -14.905 -14.943 -0.039 + [14C]O2 2.592e-016 2.597e-016 -15.586 -15.586 0.001 + CaH[14C]O3+ 2.630e-017 2.413e-017 -16.580 -16.617 -0.037 + H[14C][18O]O2- 2.484e-018 2.273e-018 -17.605 -17.643 -0.039 + H[14C]O[18O]O- 2.484e-018 2.273e-018 -17.605 -17.643 -0.039 + H[14C]O2[18O]- 2.484e-018 2.273e-018 -17.605 -17.643 -0.039 + Ca[14C]O3 1.442e-018 1.444e-018 -17.841 -17.840 0.001 + [14C]O[18O] 1.078e-018 1.080e-018 -17.967 -17.967 0.001 + [14C]O3-2 7.389e-019 5.179e-019 -18.131 -18.286 -0.154 + CaH[14C]O2[18O]+ 5.248e-020 4.815e-020 -19.280 -19.317 -0.037 + CaH[14C][18O]O2+ 5.248e-020 4.815e-020 -19.280 -19.317 -0.037 + CaH[14C]O[18O]O+ 5.248e-020 4.815e-020 -19.280 -19.317 -0.037 + Ca[14C]O2[18O] 8.629e-021 8.644e-021 -20.064 -20.063 0.001 + H[14C][18O]2O- 4.957e-021 4.536e-021 -20.305 -20.343 -0.039 + H[14C][18O]O[18O]- 4.957e-021 4.536e-021 -20.305 -20.343 -0.039 + H[14C]O[18O]2- 4.957e-021 4.536e-021 -20.305 -20.343 -0.039 + [14C]O2[18O]-2 4.423e-021 3.100e-021 -20.354 -20.509 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 1.530e-016 + O[18O] 1.527e-016 1.529e-016 -15.816 -15.815 0.001 + [18O]2 1.523e-019 1.526e-019 -18.817 -18.817 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.04 -125.90 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.48 -20.99 -1.50 [14C][18O]2 + [14C]H4(g) -133.66 -136.52 -2.86 [14C]H4 + [14C]O2(g) -14.12 -15.59 -1.47 [14C]O2 + [14C]O[18O](g) -16.50 -18.29 -1.79 [14C]O[18O] + [18O]2(g) -16.53 -18.82 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.65 -12.49 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.79 -7.09 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.58 -4.39 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.48 -9.79 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.08 -123.94 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.33 -39.48 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.52 -13.42 -2.89 O2 + O[18O](g) -13.22 -16.12 -2.89 O[18O] + + +Reaction step 25. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 25 1.2500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.01e-002 + Calcite 9.88e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 6.09e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.25e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 8.55e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.10e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 6.79e-007 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.39e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 9.53e-013 4.75e-014 9.48e-011 + Ca[14C]O3(s) 2.54e-015 4.80e-017 2.53e-013 + Ca[14C]O2[18O](s) 1.57e-017 2.96e-019 1.56e-015 + Ca[14C]O[18O]2(s) 3.22e-020 6.07e-022 3.20e-018 + Ca[14C][18O]3(s) 2.20e-023 4.15e-025 2.19e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9927 permil + R(13C) 1.11137e-002 -5.9494 permil + R(14C) 2.55692e-013 21.745 pmc + R(18O) H2O(l) 1.99519e-003 -4.9943 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9943 permil + R(13C) CO2(aq) 1.10342e-002 -13.063 permil + R(14C) CO2(aq) 2.52043e-013 21.434 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9943 permil + R(13C) HCO3- 1.11302e-002 -4.4766 permil + R(14C) HCO3- 2.56448e-013 21.809 pmc + R(18O) CO3-2 1.99519e-003 -4.9943 permil + R(13C) CO3-2 1.11142e-002 -5.9052 permil + R(14C) CO3-2 2.55712e-013 21.746 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11522e-002 -2.5048 permil + R(14C) Calcite 2.57465e-013 21.895 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2654e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6473e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.490e-005 6.471e-005 + [14C] 1.493e-015 1.489e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.139 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.619 -123.618 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 7.906e-040 + H2 3.953e-040 3.960e-040 -39.403 -39.402 0.001 +O(0) 5.308e-014 + O2 2.644e-014 2.648e-014 -13.578 -13.577 0.001 + O[18O] 1.055e-016 1.057e-016 -15.977 -15.976 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.576 -125.576 0.001 +[13C](4) 6.490e-005 + H[13C]O3- 5.234e-005 4.790e-005 -4.281 -4.320 -0.039 + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 + H[13C]O2[18O]- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 + H[13C][18O]O2- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 + H[13C]O[18O]O- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 + Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.571e-008 4.578e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.111e-008 2.180e-008 -7.507 -7.661 -0.154 + CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 + CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 + CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 + Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 + H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + [13C]O2[18O]-2 1.862e-010 1.305e-010 -9.730 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.218 -136.217 0.001 +[14C](4) 1.493e-015 + H[14C]O3- 1.206e-015 1.104e-015 -14.919 -14.957 -0.039 + [14C]O2 2.511e-016 2.515e-016 -15.600 -15.599 0.001 + CaH[14C]O3+ 2.548e-017 2.337e-017 -16.594 -16.631 -0.037 + H[14C][18O]O2- 2.406e-018 2.202e-018 -17.619 -17.657 -0.039 + H[14C]O[18O]O- 2.406e-018 2.202e-018 -17.619 -17.657 -0.039 + H[14C]O2[18O]- 2.406e-018 2.202e-018 -17.619 -17.657 -0.039 + Ca[14C]O3 1.396e-018 1.399e-018 -17.855 -17.854 0.001 + [14C]O[18O] 1.044e-018 1.046e-018 -17.981 -17.981 0.001 + [14C]O3-2 7.157e-019 5.016e-019 -18.145 -18.300 -0.154 + CaH[14C]O2[18O]+ 5.083e-020 4.664e-020 -19.294 -19.331 -0.037 + CaH[14C][18O]O2+ 5.083e-020 4.664e-020 -19.294 -19.331 -0.037 + CaH[14C]O[18O]O+ 5.083e-020 4.664e-020 -19.294 -19.331 -0.037 + Ca[14C]O2[18O] 8.358e-021 8.372e-021 -20.078 -20.077 0.001 + H[14C][18O]O[18O]- 4.801e-021 4.393e-021 -20.319 -20.357 -0.039 + H[14C]O[18O]2- 4.801e-021 4.393e-021 -20.319 -20.357 -0.039 + H[14C][18O]2O- 4.801e-021 4.393e-021 -20.319 -20.357 -0.039 + [14C]O2[18O]-2 4.284e-021 3.003e-021 -20.368 -20.522 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 1.057e-016 + O[18O] 1.055e-016 1.057e-016 -15.977 -15.976 0.001 + [18O]2 1.052e-019 1.054e-019 -18.978 -18.977 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.72 -125.58 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.50 -21.00 -1.50 [14C][18O]2 + [14C]H4(g) -133.36 -136.22 -2.86 [14C]H4 + [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 + [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] + [18O]2(g) -16.69 -18.98 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.66 -12.51 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.81 -7.11 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.60 -4.41 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.50 -9.81 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.76 -123.62 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.25 -39.40 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.68 -13.58 -2.89 O2 + O[18O](g) -13.38 -16.28 -2.89 O[18O] + + +Reaction step 26. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 26 1.3000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.06e-002 + Calcite 1.04e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 6.39e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.31e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 8.97e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.16e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 7.13e-007 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.46e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.00e-012 4.75e-014 9.48e-011 + Ca[14C]O3(s) 2.59e-015 4.51e-017 2.45e-013 + Ca[14C]O2[18O](s) 1.59e-017 2.78e-019 1.51e-015 + Ca[14C]O[18O]2(s) 3.27e-020 5.70e-022 3.10e-018 + Ca[14C][18O]3(s) 2.24e-023 3.90e-025 2.12e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9926 permil + R(13C) 1.11152e-002 -5.8105 permil + R(14C) 2.47899e-013 21.082 pmc + R(18O) H2O(l) 1.99519e-003 -4.9941 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9941 permil + R(13C) CO2(aq) 1.10357e-002 -12.925 permil + R(14C) CO2(aq) 2.44361e-013 20.781 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9941 permil + R(13C) HCO3- 1.11317e-002 -4.3375 permil + R(14C) HCO3- 2.48631e-013 21.144 pmc + R(18O) CO3-2 1.99519e-003 -4.9941 permil + R(13C) CO3-2 1.11157e-002 -5.7664 permil + R(14C) CO3-2 2.47918e-013 21.083 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11538e-002 -2.3655 permil + R(14C) Calcite 2.49617e-013 21.228 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2643e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7283e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.491e-005 6.472e-005 + [14C] 1.448e-015 1.443e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.115 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.434 -123.433 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.070e-008 6.080e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 8.794e-040 + H2 4.397e-040 4.404e-040 -39.357 -39.356 0.001 +O(0) 4.291e-014 + O2 2.137e-014 2.141e-014 -13.670 -13.669 0.001 + O[18O] 8.527e-017 8.541e-017 -16.069 -16.068 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.391 -125.391 0.001 +[13C](4) 6.491e-005 + H[13C]O3- 5.235e-005 4.790e-005 -4.281 -4.320 -0.039 + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 + H[13C][18O]O2- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 + H[13C]O[18O]O- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 + H[13C]O2[18O]- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 + Ca[13C]O3 6.070e-008 6.080e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.571e-008 4.579e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.111e-008 2.181e-008 -7.507 -7.661 -0.154 + CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 + CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 + CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 + Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 + H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + [13C]O2[18O]-2 1.862e-010 1.305e-010 -9.730 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.046 -136.045 0.001 +[14C](4) 1.448e-015 + H[14C]O3- 1.169e-015 1.070e-015 -14.932 -14.971 -0.039 + [14C]O2 2.434e-016 2.438e-016 -15.614 -15.613 0.001 + CaH[14C]O3+ 2.470e-017 2.266e-017 -16.607 -16.645 -0.037 + H[14C][18O]O2- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 + H[14C]O[18O]O- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 + H[14C]O2[18O]- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 + Ca[14C]O3 1.354e-018 1.356e-018 -17.868 -17.868 0.001 + [14C]O[18O] 1.012e-018 1.014e-018 -17.995 -17.994 0.001 + [14C]O3-2 6.939e-019 4.864e-019 -18.159 -18.313 -0.154 + CaH[14C]O2[18O]+ 4.928e-020 4.521e-020 -19.307 -19.345 -0.037 + CaH[14C][18O]O2+ 4.928e-020 4.521e-020 -19.307 -19.345 -0.037 + CaH[14C]O[18O]O+ 4.928e-020 4.521e-020 -19.307 -19.345 -0.037 + Ca[14C]O2[18O] 8.103e-021 8.117e-021 -20.091 -20.091 0.001 + H[14C]O[18O]2- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 + H[14C][18O]2O- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 + H[14C][18O]O[18O]- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 + [14C]O2[18O]-2 4.153e-021 2.911e-021 -20.382 -20.536 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 8.544e-017 + O[18O] 8.527e-017 8.541e-017 -16.069 -16.068 0.001 + [18O]2 8.507e-020 8.521e-020 -19.070 -19.070 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.53 -125.39 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.51 -21.01 -1.50 [14C][18O]2 + [14C]H4(g) -133.19 -136.05 -2.86 [14C]H4 + [14C]O2(g) -14.14 -15.61 -1.47 [14C]O2 + [14C]O[18O](g) -16.53 -18.31 -1.79 [14C]O[18O] + [18O]2(g) -16.78 -19.07 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.67 -12.52 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.82 -7.12 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.61 -4.42 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.51 -9.82 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.57 -123.43 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.21 -39.36 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.78 -13.67 -2.89 O2 + O[18O](g) -13.48 -16.37 -2.89 O[18O] + + +Reaction step 27. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 27 1.3500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.11e-002 + Calcite 1.09e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 6.69e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.37e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 9.40e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.21e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 7.47e-007 3.39e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.53e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.05e-012 4.75e-014 9.48e-011 + Ca[14C]O3(s) 2.63e-015 4.24e-017 2.38e-013 + Ca[14C]O2[18O](s) 1.62e-017 2.61e-019 1.47e-015 + Ca[14C]O[18O]2(s) 3.33e-020 5.36e-022 3.01e-018 + Ca[14C][18O]3(s) 2.28e-023 3.67e-025 2.06e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9925 permil + R(13C) 1.11167e-002 -5.6799 permil + R(14C) 2.40566e-013 20.458 pmc + R(18O) H2O(l) 1.99519e-003 -4.994 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.994 permil + R(13C) CO2(aq) 1.10371e-002 -12.795 permil + R(14C) CO2(aq) 2.37133e-013 20.166 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.994 permil + R(13C) HCO3- 1.11332e-002 -4.2067 permil + R(14C) HCO3- 2.41277e-013 20.519 pmc + R(18O) CO3-2 1.99519e-003 -4.994 permil + R(13C) CO3-2 1.11172e-002 -5.6357 permil + R(14C) CO3-2 2.40585e-013 20.46 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11552e-002 -2.2344 permil + R(14C) Calcite 2.42234e-013 20.6 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2604e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7015e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.492e-005 6.473e-005 + [14C] 1.405e-015 1.401e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.123 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.494 -123.493 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 8.495e-040 + H2 4.248e-040 4.255e-040 -39.372 -39.371 0.001 +O(0) 4.598e-014 + O2 2.290e-014 2.294e-014 -13.640 -13.639 0.001 + O[18O] 9.137e-017 9.152e-017 -16.039 -16.038 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.451 -125.451 0.001 +[13C](4) 6.492e-005 + H[13C]O3- 5.236e-005 4.791e-005 -4.281 -4.320 -0.039 + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 + H[13C]O[18O]O- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 + H[13C]O2[18O]- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 + H[13C][18O]O2- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 + Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.572e-008 4.579e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.112e-008 2.181e-008 -7.507 -7.661 -0.154 + CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 + CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 + CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 + Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 + H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 + [13C]O2[18O]-2 1.862e-010 1.305e-010 -9.730 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.119 -136.118 0.001 +[14C](4) 1.405e-015 + H[14C]O3- 1.135e-015 1.038e-015 -14.945 -14.984 -0.039 + [14C]O2 2.362e-016 2.366e-016 -15.627 -15.626 0.001 + CaH[14C]O3+ 2.397e-017 2.199e-017 -16.620 -16.658 -0.037 + H[14C][18O]O2- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 + H[14C]O[18O]O- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 + H[14C]O2[18O]- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 + Ca[14C]O3 1.314e-018 1.316e-018 -17.881 -17.881 0.001 + [14C]O[18O] 9.823e-019 9.839e-019 -18.008 -18.007 0.001 + [14C]O3-2 6.734e-019 4.720e-019 -18.172 -18.326 -0.154 + CaH[14C]O2[18O]+ 4.782e-020 4.388e-020 -19.320 -19.358 -0.037 + CaH[14C][18O]O2+ 4.782e-020 4.388e-020 -19.320 -19.358 -0.037 + CaH[14C]O[18O]O+ 4.782e-020 4.388e-020 -19.320 -19.358 -0.037 + Ca[14C]O2[18O] 7.864e-021 7.877e-021 -20.104 -20.104 0.001 + H[14C][18O]2O- 4.517e-021 4.133e-021 -20.345 -20.384 -0.039 + H[14C][18O]O[18O]- 4.517e-021 4.133e-021 -20.345 -20.384 -0.039 + H[14C]O[18O]2- 4.517e-021 4.133e-021 -20.345 -20.384 -0.039 + [14C]O2[18O]-2 4.030e-021 2.825e-021 -20.395 -20.549 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 9.156e-017 + O[18O] 9.137e-017 9.152e-017 -16.039 -16.038 0.001 + [18O]2 9.115e-020 9.130e-020 -19.040 -19.040 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.59 -125.45 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.52 -21.03 -1.50 [14C][18O]2 + [14C]H4(g) -133.26 -136.12 -2.86 [14C]H4 + [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 + [14C]O[18O](g) -16.54 -18.33 -1.79 [14C]O[18O] + [18O]2(g) -16.75 -19.04 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.69 -12.53 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.83 -7.13 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.62 -4.43 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.52 -9.83 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.63 -123.49 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.22 -39.37 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.75 -13.64 -2.89 O2 + O[18O](g) -13.45 -16.34 -2.89 O[18O] + + +Reaction step 28. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 28 1.4000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.16e-002 + Calcite 1.14e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 6.99e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.44e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 9.82e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.27e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 7.80e-007 3.39e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.60e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.10e-012 4.75e-014 9.48e-011 + Ca[14C]O3(s) 2.67e-015 4.00e-017 2.31e-013 + Ca[14C]O2[18O](s) 1.65e-017 2.46e-019 1.42e-015 + Ca[14C]O[18O]2(s) 3.38e-020 5.06e-022 2.92e-018 + Ca[14C][18O]3(s) 2.31e-023 3.46e-025 2.00e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9923 permil + R(13C) 1.11181e-002 -5.5567 permil + R(14C) 2.33655e-013 19.871 pmc + R(18O) H2O(l) 1.99519e-003 -4.9939 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9939 permil + R(13C) CO2(aq) 1.10385e-002 -12.673 permil + R(14C) CO2(aq) 2.30321e-013 19.587 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9939 permil + R(13C) HCO3- 1.11345e-002 -4.0834 permil + R(14C) HCO3- 2.34345e-013 19.929 pmc + R(18O) CO3-2 1.99519e-003 -4.9939 permil + R(13C) CO3-2 1.11186e-002 -5.5126 permil + R(14C) CO3-2 2.33673e-013 19.872 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11566e-002 -2.1108 permil + R(14C) Calcite 2.35275e-013 20.008 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7083e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.493e-005 6.474e-005 + [14C] 1.364e-015 1.360e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.119 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.465 -123.464 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 8.641e-040 + H2 4.321e-040 4.328e-040 -39.364 -39.364 0.001 +O(0) 4.444e-014 + O2 2.213e-014 2.217e-014 -13.655 -13.654 0.001 + O[18O] 8.831e-017 8.846e-017 -16.054 -16.053 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.422 -125.421 0.001 +[13C](4) 6.493e-005 + H[13C]O3- 5.237e-005 4.791e-005 -4.281 -4.320 -0.039 + [13C]O2 1.100e-005 1.101e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 + H[13C]O2[18O]- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 + H[13C][18O]O2- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 + H[13C]O[18O]O- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 + Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.572e-008 4.580e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.112e-008 2.181e-008 -7.507 -7.661 -0.154 + CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 + CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 + CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 + Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 + H[13C][18O]O[18O]- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 + H[13C][18O]2O- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 + H[13C]O[18O]2- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 + [13C]O2[18O]-2 1.863e-010 1.306e-010 -9.730 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.102 -136.102 0.001 +[14C](4) 1.364e-015 + H[14C]O3- 1.102e-015 1.008e-015 -14.958 -14.996 -0.039 + [14C]O2 2.294e-016 2.298e-016 -15.639 -15.639 0.001 + CaH[14C]O3+ 2.328e-017 2.136e-017 -16.633 -16.670 -0.037 + H[14C][18O]O2- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 + H[14C]O[18O]O- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 + H[14C]O2[18O]- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 + Ca[14C]O3 1.276e-018 1.278e-018 -17.894 -17.893 0.001 + [14C]O[18O] 9.541e-019 9.556e-019 -18.020 -18.020 0.001 + [14C]O3-2 6.540e-019 4.584e-019 -18.184 -18.339 -0.154 + CaH[14C]O2[18O]+ 4.645e-020 4.262e-020 -19.333 -19.370 -0.037 + CaH[14C][18O]O2+ 4.645e-020 4.262e-020 -19.333 -19.370 -0.037 + CaH[14C]O[18O]O+ 4.645e-020 4.262e-020 -19.333 -19.370 -0.037 + Ca[14C]O2[18O] 7.638e-021 7.650e-021 -20.117 -20.116 0.001 + H[14C][18O]O[18O]- 4.387e-021 4.014e-021 -20.358 -20.396 -0.039 + H[14C]O[18O]2- 4.387e-021 4.014e-021 -20.358 -20.396 -0.039 + H[14C][18O]2O- 4.387e-021 4.014e-021 -20.358 -20.396 -0.039 + [14C]O2[18O]-2 3.915e-021 2.744e-021 -20.407 -20.562 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 8.849e-017 + O[18O] 8.831e-017 8.846e-017 -16.054 -16.053 0.001 + [18O]2 8.810e-020 8.824e-020 -19.055 -19.054 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.56 -125.42 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.54 -21.04 -1.50 [14C][18O]2 + [14C]H4(g) -133.24 -136.10 -2.86 [14C]H4 + [14C]O2(g) -14.17 -15.64 -1.47 [14C]O2 + [14C]O[18O](g) -16.55 -18.34 -1.79 [14C]O[18O] + [18O]2(g) -16.76 -19.05 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.70 -12.54 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.85 -7.14 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.64 -4.44 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.53 -9.84 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.60 -123.46 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.21 -39.36 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.76 -13.65 -2.89 O2 + O[18O](g) -13.46 -16.35 -2.89 O[18O] + + +Reaction step 29. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 29 1.4500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.21e-002 + Calcite 1.19e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 7.30e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.50e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.02e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.32e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 8.14e-007 3.39e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.67e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.14e-012 4.76e-014 9.48e-011 + Ca[14C]O3(s) 2.71e-015 3.78e-017 2.25e-013 + Ca[14C]O2[18O](s) 1.67e-017 2.33e-019 1.38e-015 + Ca[14C]O[18O]2(s) 3.43e-020 4.77e-022 2.84e-018 + Ca[14C][18O]3(s) 2.34e-023 3.27e-025 1.94e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9922 permil + R(13C) 1.11194e-002 -5.4405 permil + R(14C) 2.27130e-013 19.316 pmc + R(18O) H2O(l) 1.99519e-003 -4.9937 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9937 permil + R(13C) CO2(aq) 1.10398e-002 -12.558 permil + R(14C) CO2(aq) 2.23889e-013 19.04 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9937 permil + R(13C) HCO3- 1.11358e-002 -3.9669 permil + R(14C) HCO3- 2.27801e-013 19.373 pmc + R(18O) CO3-2 1.99519e-003 -4.9937 permil + R(13C) CO3-2 1.11199e-002 -5.3963 permil + R(14C) CO3-2 2.27148e-013 19.317 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11579e-002 -1.9941 permil + R(14C) Calcite 2.28704e-013 19.45 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2469e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7542e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.493e-005 6.474e-005 + [14C] 1.326e-015 1.323e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.118 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.458 -123.457 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 8.676e-040 + H2 4.338e-040 4.345e-040 -39.363 -39.362 0.001 +O(0) 4.408e-014 + O2 2.195e-014 2.199e-014 -13.659 -13.658 0.001 + O[18O] 8.760e-017 8.774e-017 -16.058 -16.057 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.415 -125.414 0.001 +[13C](4) 6.493e-005 + H[13C]O3- 5.237e-005 4.792e-005 -4.281 -4.319 -0.039 + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 + H[13C][18O]O2- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 + H[13C]O[18O]O- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 + H[13C]O2[18O]- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 + Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.573e-008 4.581e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.112e-008 2.181e-008 -7.507 -7.661 -0.154 + CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 + CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 + CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 + Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.440 -9.439 0.001 + H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 + H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 + H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 + [13C]O2[18O]-2 1.863e-010 1.306e-010 -9.730 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.107 -136.107 0.001 +[14C](4) 1.326e-015 + H[14C]O3- 1.071e-015 9.803e-016 -14.970 -15.009 -0.039 + [14C]O2 2.230e-016 2.234e-016 -15.652 -15.651 0.001 + CaH[14C]O3+ 2.263e-017 2.076e-017 -16.645 -16.683 -0.037 + H[14C][18O]O2- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 + H[14C]O[18O]O- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 + H[14C]O2[18O]- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 + Ca[14C]O3 1.240e-018 1.242e-018 -17.906 -17.906 0.001 + [14C]O[18O] 9.274e-019 9.289e-019 -18.033 -18.032 0.001 + [14C]O3-2 6.357e-019 4.456e-019 -18.197 -18.351 -0.154 + CaH[14C]O2[18O]+ 4.515e-020 4.143e-020 -19.345 -19.383 -0.037 + CaH[14C][18O]O2+ 4.515e-020 4.143e-020 -19.345 -19.383 -0.037 + CaH[14C]O[18O]O+ 4.515e-020 4.143e-020 -19.345 -19.383 -0.037 + Ca[14C]O2[18O] 7.424e-021 7.437e-021 -20.129 -20.129 0.001 + H[14C]O[18O]2- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 + H[14C][18O]2O- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 + H[14C][18O]O[18O]- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 + [14C]O2[18O]-2 3.805e-021 2.667e-021 -20.420 -20.574 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 +[18O](0) 8.777e-017 + O[18O] 8.760e-017 8.774e-017 -16.058 -16.057 0.001 + [18O]2 8.739e-020 8.753e-020 -19.059 -19.058 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.55 -125.41 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.55 -21.05 -1.50 [14C][18O]2 + [14C]H4(g) -133.25 -136.11 -2.86 [14C]H4 + [14C]O2(g) -14.18 -15.65 -1.47 [14C]O2 + [14C]O[18O](g) -16.56 -18.35 -1.79 [14C]O[18O] + [18O]2(g) -16.77 -19.06 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.71 -12.56 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.86 -7.16 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.65 -4.46 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.55 -9.86 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.60 -123.46 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.21 -39.36 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.77 -13.66 -2.89 O2 + O[18O](g) -13.47 -16.36 -2.89 O[18O] + + +Reaction step 30. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 30 1.5000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.26e-002 + Calcite 1.23e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 7.60e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.56e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.07e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.38e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 8.48e-007 3.39e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.74e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.19e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.75e-015 3.57e-017 2.19e-013 + Ca[14C]O2[18O](s) 1.69e-017 2.20e-019 1.35e-015 + Ca[14C]O[18O]2(s) 3.47e-020 4.51e-022 2.76e-018 + Ca[14C][18O]3(s) 2.37e-023 3.09e-025 1.89e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9921 permil + R(13C) 1.11206e-002 -5.3305 permil + R(14C) 2.20959e-013 18.791 pmc + R(18O) H2O(l) 1.99519e-003 -4.9936 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9936 permil + R(13C) CO2(aq) 1.10410e-002 -12.448 permil + R(14C) CO2(aq) 2.17806e-013 18.523 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9936 permil + R(13C) HCO3- 1.11371e-002 -3.8568 permil + R(14C) HCO3- 2.21612e-013 18.846 pmc + R(18O) CO3-2 1.99519e-003 -4.9936 permil + R(13C) CO3-2 1.11211e-002 -5.2863 permil + R(14C) CO3-2 2.20977e-013 18.792 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11591e-002 -1.8838 permil + R(14C) Calcite 2.22491e-013 18.921 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6961e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.494e-005 6.475e-005 + [14C] 1.290e-015 1.287e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.007 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.565 -122.564 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.450e-039 + H2 7.252e-040 7.264e-040 -39.140 -39.139 0.001 +O(0) 1.578e-014 + O2 7.856e-015 7.869e-015 -14.105 -14.104 0.001 + O[18O] 3.135e-017 3.140e-017 -16.504 -16.503 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.522 -124.521 0.001 +[13C](4) 6.494e-005 + H[13C]O3- 5.238e-005 4.792e-005 -4.281 -4.319 -0.039 + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.993 -0.037 + H[13C]O[18O]O- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 + H[13C]O2[18O]- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 + H[13C][18O]O2- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 + Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.574e-008 4.581e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.113e-008 2.182e-008 -7.507 -7.661 -0.154 + CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 + CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 + CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 + Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 + H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.863e-010 1.306e-010 -9.730 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.227 -135.226 0.001 +[14C](4) 1.290e-015 + H[14C]O3- 1.042e-015 9.536e-016 -14.982 -15.021 -0.039 + [14C]O2 2.170e-016 2.173e-016 -15.664 -15.663 0.001 + CaH[14C]O3+ 2.202e-017 2.020e-017 -16.657 -16.695 -0.037 + H[14C][18O]O2- 2.079e-018 1.903e-018 -17.682 -17.721 -0.039 + H[14C]O[18O]O- 2.079e-018 1.903e-018 -17.682 -17.721 -0.039 + H[14C]O2[18O]- 2.079e-018 1.903e-018 -17.682 -17.721 -0.039 + Ca[14C]O3 1.207e-018 1.209e-018 -17.918 -17.918 0.001 + [14C]O[18O] 9.022e-019 9.037e-019 -18.045 -18.044 0.001 + [14C]O3-2 6.185e-019 4.335e-019 -18.209 -18.363 -0.154 + CaH[14C]O2[18O]+ 4.393e-020 4.030e-020 -19.357 -19.395 -0.037 + CaH[14C][18O]O2+ 4.393e-020 4.030e-020 -19.357 -19.395 -0.037 + CaH[14C]O[18O]O+ 4.393e-020 4.030e-020 -19.357 -19.395 -0.037 + Ca[14C]O2[18O] 7.223e-021 7.235e-021 -20.141 -20.141 0.001 + H[14C][18O]2O- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 + H[14C][18O]O[18O]- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 + H[14C]O[18O]2- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 + [14C]O2[18O]-2 3.702e-021 2.595e-021 -20.432 -20.586 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 3.141e-017 + O[18O] 3.135e-017 3.140e-017 -16.504 -16.503 0.001 + [18O]2 3.127e-020 3.133e-020 -19.505 -19.504 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.66 -124.52 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.56 -21.06 -1.50 [14C][18O]2 + [14C]H4(g) -132.37 -135.23 -2.86 [14C]H4 + [14C]O2(g) -14.19 -15.66 -1.47 [14C]O2 + [14C]O[18O](g) -16.58 -18.36 -1.79 [14C]O[18O] + [18O]2(g) -17.21 -19.50 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.72 -12.57 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.87 -7.17 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.66 -4.47 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.70 -122.56 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.99 -39.14 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.21 -14.10 -2.89 O2 + O[18O](g) -13.91 -16.80 -2.89 O[18O] + + +Reaction step 31. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 31 1.5500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.31e-002 + Calcite 1.28e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 7.90e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.62e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.11e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.43e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 8.82e-007 3.39e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.81e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.24e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.78e-015 3.38e-017 2.13e-013 + Ca[14C]O2[18O](s) 1.71e-017 2.08e-019 1.31e-015 + Ca[14C]O[18O]2(s) 3.51e-020 4.28e-022 2.69e-018 + Ca[14C][18O]3(s) 2.40e-023 2.93e-025 1.84e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9919 permil + R(13C) 1.11218e-002 -5.2263 permil + R(14C) 2.15115e-013 18.294 pmc + R(18O) H2O(l) 1.99519e-003 -4.9934 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(13C) CO2(aq) 1.10422e-002 -12.345 permil + R(14C) CO2(aq) 2.12045e-013 18.033 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9934 permil + R(13C) HCO3- 1.11382e-002 -3.7525 permil + R(14C) HCO3- 2.15751e-013 18.348 pmc + R(18O) CO3-2 1.99519e-003 -4.9934 permil + R(13C) CO3-2 1.11223e-002 -5.1822 permil + R(14C) CO3-2 2.15132e-013 18.295 pmc + R(13C) CH4(aq) 1.10422e-002 -12.345 permil + R(14C) CH4(aq) 2.12045e-013 18.033 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11603e-002 -1.7793 permil + R(14C) Calcite 2.16606e-013 18.421 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6539e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.6431e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.9968e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.495e-005 6.476e-005 + [14C] 1.256e-015 1.253e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.732 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 20 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 2.220e-021 + CH4 2.220e-021 2.223e-021 -20.654 -20.653 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.358e-014 + H2 2.179e-014 2.183e-014 -13.662 -13.661 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.060 -65.060 0.001 + O[18O] 0.000e+000 0.000e+000 -67.459 -67.459 0.001 +[13C](-4) 2.451e-023 + [13C]H4 2.451e-023 2.455e-023 -22.611 -22.610 0.001 +[13C](4) 6.495e-005 + H[13C]O3- 5.238e-005 4.793e-005 -4.281 -4.319 -0.039 + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 + H[13C]O2[18O]- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 + H[13C][18O]O2- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 + H[13C]O[18O]O- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 + Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.574e-008 4.582e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.113e-008 2.182e-008 -7.507 -7.661 -0.154 + CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 + H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.863e-010 1.306e-010 -9.730 -9.884 -0.154 +[14C](-4) 4.707e-034 + [14C]H4 4.707e-034 4.715e-034 -33.327 -33.327 0.001 +[14C](4) 1.256e-015 + H[14C]O3- 1.015e-015 9.284e-016 -14.994 -15.032 -0.039 + [14C]O2 2.112e-016 2.116e-016 -15.675 -15.675 0.001 + CaH[14C]O3+ 2.143e-017 1.966e-017 -16.669 -16.706 -0.037 + H[14C][18O]O2- 2.024e-018 1.852e-018 -17.694 -17.732 -0.039 + H[14C]O[18O]O- 2.024e-018 1.852e-018 -17.694 -17.732 -0.039 + H[14C]O2[18O]- 2.024e-018 1.852e-018 -17.694 -17.732 -0.039 + Ca[14C]O3 1.175e-018 1.177e-018 -17.930 -17.929 0.001 + [14C]O[18O] 8.784e-019 8.798e-019 -18.056 -18.056 0.001 + [14C]O3-2 6.021e-019 4.220e-019 -18.220 -18.375 -0.154 + CaH[14C]O2[18O]+ 4.276e-020 3.923e-020 -19.369 -19.406 -0.037 + CaH[14C][18O]O2+ 4.276e-020 3.923e-020 -19.369 -19.406 -0.037 + CaH[14C]O[18O]O+ 4.276e-020 3.923e-020 -19.369 -19.406 -0.037 + Ca[14C]O2[18O] 7.032e-021 7.043e-021 -20.153 -20.152 0.001 + H[14C][18O]O[18O]- 4.039e-021 3.696e-021 -20.394 -20.432 -0.039 + H[14C]O[18O]2- 4.039e-021 3.696e-021 -20.394 -20.432 -0.039 + H[14C][18O]2O- 4.039e-021 3.696e-021 -20.394 -20.432 -0.039 + [14C]O2[18O]-2 3.604e-021 2.526e-021 -20.443 -20.598 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.459 -67.459 0.001 + [18O]2 0.000e+000 0.000e+000 -70.460 -70.460 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.75 -22.61 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.57 -21.07 -1.50 [14C][18O]2 + [14C]H4(g) -30.47 -33.33 -2.86 [14C]H4 + [14C]O2(g) -14.21 -15.67 -1.47 [14C]O2 + [14C]O[18O](g) -16.59 -18.37 -1.79 [14C]O[18O] + [18O]2(g) -68.17 -70.46 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.73 -12.58 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.88 -7.18 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.67 -4.48 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.57 -9.88 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.79 -20.65 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.51 -13.66 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.17 -65.06 -2.89 O2 + O[18O](g) -64.87 -67.76 -2.89 O[18O] + + +Reaction step 32. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 32 1.6000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.36e-002 + Calcite 1.33e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 8.21e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.68e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.15e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.49e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 9.16e-007 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 1.88e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.29e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.81e-015 3.21e-017 2.07e-013 + Ca[14C]O2[18O](s) 1.73e-017 1.98e-019 1.28e-015 + Ca[14C]O[18O]2(s) 3.55e-020 4.05e-022 2.62e-018 + Ca[14C][18O]3(s) 2.43e-023 2.77e-025 1.79e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9918 permil + R(13C) 1.11229e-002 -5.1276 permil + R(14C) 2.09572e-013 17.822 pmc + R(18O) H2O(l) 1.99519e-003 -4.9933 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(13C) CO2(aq) 1.10433e-002 -12.247 permil + R(14C) CO2(aq) 2.06581e-013 17.568 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9933 permil + R(13C) HCO3- 1.11394e-002 -3.6536 permil + R(14C) HCO3- 2.10191e-013 17.875 pmc + R(18O) CO3-2 1.99519e-003 -4.9933 permil + R(13C) CO3-2 1.11234e-002 -5.0834 permil + R(14C) CO3-2 2.09589e-013 17.824 pmc + R(13C) CH4(aq) 1.10433e-002 -12.247 permil + R(14C) CH4(aq) 2.06581e-013 17.568 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11614e-002 -1.6801 permil + R(14C) Calcite 2.11025e-013 17.946 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5822e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-013 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.9984e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.495e-005 6.476e-005 + [14C] 1.224e-015 1.220e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.835 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.474e-020 + CH4 1.474e-020 1.476e-020 -19.832 -19.831 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.996e-014 + H2 3.498e-014 3.504e-014 -13.456 -13.455 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.472 -65.471 0.001 + O[18O] 0.000e+000 0.000e+000 -67.870 -67.870 0.001 +[13C](-4) 1.628e-022 + [13C]H4 1.628e-022 1.630e-022 -21.788 -21.788 0.001 +[13C](4) 6.495e-005 + H[13C]O3- 5.239e-005 4.793e-005 -4.281 -4.319 -0.039 + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 + H[13C][18O]O2- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 + H[13C]O[18O]O- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 + H[13C]O2[18O]- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 + Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 + [13C]O[18O] 4.574e-008 4.582e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.113e-008 2.182e-008 -7.507 -7.661 -0.154 + CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 + H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.863e-010 1.306e-010 -9.730 -9.884 -0.154 +[14C](-4) 3.044e-033 + [14C]H4 3.044e-033 3.050e-033 -32.516 -32.516 0.001 +[14C](4) 1.224e-015 + H[14C]O3- 9.885e-016 9.045e-016 -15.005 -15.044 -0.039 + [14C]O2 2.058e-016 2.061e-016 -15.687 -15.686 0.001 + CaH[14C]O3+ 2.088e-017 1.916e-017 -16.680 -16.718 -0.037 + H[14C][18O]O2- 1.972e-018 1.805e-018 -17.705 -17.744 -0.039 + H[14C]O[18O]O- 1.972e-018 1.805e-018 -17.705 -17.744 -0.039 + H[14C]O2[18O]- 1.972e-018 1.805e-018 -17.705 -17.744 -0.039 + Ca[14C]O3 1.144e-018 1.146e-018 -17.941 -17.941 0.001 + [14C]O[18O] 8.557e-019 8.571e-019 -18.068 -18.067 0.001 + [14C]O3-2 5.866e-019 4.112e-019 -18.232 -18.386 -0.154 + CaH[14C]O2[18O]+ 4.166e-020 3.822e-020 -19.380 -19.418 -0.037 + CaH[14C][18O]O2+ 4.166e-020 3.822e-020 -19.380 -19.418 -0.037 + CaH[14C]O[18O]O+ 4.166e-020 3.822e-020 -19.380 -19.418 -0.037 + Ca[14C]O2[18O] 6.850e-021 6.862e-021 -20.164 -20.164 0.001 + H[14C]O[18O]2- 3.935e-021 3.601e-021 -20.405 -20.444 -0.039 + H[14C][18O]2O- 3.935e-021 3.601e-021 -20.405 -20.444 -0.039 + H[14C][18O]O[18O]- 3.935e-021 3.601e-021 -20.405 -20.444 -0.039 + [14C]O2[18O]-2 3.511e-021 2.461e-021 -20.455 -20.609 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.870 -67.870 0.001 + [18O]2 0.000e+000 0.000e+000 -70.872 -70.871 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.93 -21.79 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.58 -21.09 -1.50 [14C][18O]2 + [14C]H4(g) -29.66 -32.52 -2.86 [14C]H4 + [14C]O2(g) -14.22 -15.69 -1.47 [14C]O2 + [14C]O[18O](g) -16.60 -18.39 -1.79 [14C]O[18O] + [18O]2(g) -68.58 -70.87 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.75 -12.59 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.89 -7.19 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.68 -4.49 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.58 -9.89 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.97 -19.83 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.31 -13.46 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.58 -65.47 -2.89 O2 + O[18O](g) -65.28 -68.17 -2.89 O[18O] + + +Reaction step 33. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 33 1.6500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.41e-002 + Calcite 1.38e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 8.51e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.75e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.19e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.54e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 9.50e-007 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 1.95e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.33e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.84e-015 3.05e-017 2.02e-013 + Ca[14C]O2[18O](s) 1.75e-017 1.88e-019 1.25e-015 + Ca[14C]O[18O]2(s) 3.59e-020 3.85e-022 2.56e-018 + Ca[14C][18O]3(s) 2.46e-023 2.63e-025 1.75e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9916 permil + R(13C) 1.11239e-002 -5.0337 permil + R(14C) 2.04308e-013 17.375 pmc + R(18O) H2O(l) 1.99519e-003 -4.9932 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(13C) CO2(aq) 1.10443e-002 -12.154 permil + R(14C) CO2(aq) 2.01392e-013 17.127 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9932 permil + R(13C) HCO3- 1.11404e-002 -3.5596 permil + R(14C) HCO3- 2.04911e-013 17.426 pmc + R(18O) CO3-2 1.99519e-003 -4.9932 permil + R(13C) CO3-2 1.11244e-002 -4.9896 permil + R(14C) CO3-2 2.04324e-013 17.376 pmc + R(13C) CH4(aq) 1.10443e-002 -12.154 permil + R(14C) CH4(aq) 2.01392e-013 17.127 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11625e-002 -1.586 permil + R(14C) Calcite 2.05724e-013 17.495 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5413e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.6637e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.496e-005 6.477e-005 + [14C] 1.193e-015 1.190e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.868 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 2.690e-020 + CH4 2.690e-020 2.694e-020 -19.570 -19.570 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 8.131e-014 + H2 4.066e-014 4.072e-014 -13.391 -13.390 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.602 -65.601 0.001 + O[18O] 0.000e+000 0.000e+000 -68.001 -68.000 0.001 +[13C](-4) 2.971e-022 + [13C]H4 2.971e-022 2.976e-022 -21.527 -21.526 0.001 +[13C](4) 6.496e-005 + H[13C]O3- 5.239e-005 4.794e-005 -4.281 -4.319 -0.039 + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 + H[13C]O[18O]O- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 + H[13C]O2[18O]- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 + H[13C][18O]O2- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 + Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 + [13C]O[18O] 4.575e-008 4.582e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.114e-008 2.182e-008 -7.507 -7.661 -0.154 + CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 + H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.154 +[14C](-4) 5.417e-033 + [14C]H4 5.417e-033 5.426e-033 -32.266 -32.266 0.001 +[14C](4) 1.193e-015 + H[14C]O3- 9.637e-016 8.818e-016 -15.016 -15.055 -0.039 + [14C]O2 2.006e-016 2.009e-016 -15.698 -15.697 0.001 + CaH[14C]O3+ 2.036e-017 1.868e-017 -16.691 -16.729 -0.037 + H[14C][18O]O2- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 + H[14C]O[18O]O- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 + H[14C]O2[18O]- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 + Ca[14C]O3 1.116e-018 1.118e-018 -17.952 -17.952 0.001 + [14C]O[18O] 8.342e-019 8.356e-019 -18.079 -18.078 0.001 + [14C]O3-2 5.719e-019 4.008e-019 -18.243 -18.397 -0.154 + CaH[14C]O2[18O]+ 4.062e-020 3.726e-020 -19.391 -19.429 -0.037 + CaH[14C][18O]O2+ 4.062e-020 3.726e-020 -19.391 -19.429 -0.037 + CaH[14C]O[18O]O+ 4.062e-020 3.726e-020 -19.391 -19.429 -0.037 + Ca[14C]O2[18O] 6.678e-021 6.689e-021 -20.175 -20.175 0.001 + H[14C][18O]2O- 3.836e-021 3.510e-021 -20.416 -20.455 -0.039 + H[14C][18O]O[18O]- 3.836e-021 3.510e-021 -20.416 -20.455 -0.039 + H[14C]O[18O]2- 3.836e-021 3.510e-021 -20.416 -20.455 -0.039 + [14C]O2[18O]-2 3.423e-021 2.399e-021 -20.466 -20.620 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.001 -68.000 0.001 + [18O]2 0.000e+000 0.000e+000 -71.002 -71.001 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.67 -21.53 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.59 -21.10 -1.50 [14C][18O]2 + [14C]H4(g) -29.41 -32.27 -2.86 [14C]H4 + [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 + [14C]O[18O](g) -16.61 -18.40 -1.79 [14C]O[18O] + [18O]2(g) -68.71 -71.00 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.76 -12.60 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.90 -7.20 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.69 -4.50 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.59 -9.90 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.71 -19.57 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.24 -13.39 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.71 -65.60 -2.89 O2 + O[18O](g) -65.41 -68.30 -2.89 O[18O] + + +Reaction step 34. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 34 1.7000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.46e-002 + Calcite 1.43e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 8.81e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.81e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.24e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.60e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 9.84e-007 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.02e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.38e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.87e-015 2.90e-017 1.97e-013 + Ca[14C]O2[18O](s) 1.77e-017 1.78e-019 1.21e-015 + Ca[14C]O[18O]2(s) 3.63e-020 3.66e-022 2.49e-018 + Ca[14C][18O]3(s) 2.48e-023 2.51e-025 1.71e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9915 permil + R(13C) 1.11249e-002 -4.9445 permil + R(14C) 1.99301e-013 16.949 pmc + R(18O) H2O(l) 1.99519e-003 -4.993 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(13C) CO2(aq) 1.10453e-002 -12.065 permil + R(14C) CO2(aq) 1.96457e-013 16.707 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.993 permil + R(13C) HCO3- 1.11414e-002 -3.4702 permil + R(14C) HCO3- 1.99890e-013 16.999 pmc + R(18O) CO3-2 1.99519e-003 -4.993 permil + R(13C) CO3-2 1.11254e-002 -4.9003 permil + R(14C) CO3-2 1.99317e-013 16.95 pmc + R(13C) CH4(aq) 1.10453e-002 -12.065 permil + R(14C) CH4(aq) 1.96457e-013 16.707 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11635e-002 -1.4964 permil + R(14C) Calcite 2.00683e-013 17.066 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.692e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.107e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.497e-005 6.478e-005 + [14C] 1.164e-015 1.160e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.497 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 2.930e-023 + CH4 2.930e-023 2.935e-023 -22.533 -22.532 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.477e-014 + H2 7.386e-015 7.398e-015 -14.132 -14.131 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.121 -64.120 0.001 + O[18O] 0.000e+000 0.000e+000 -66.520 -66.519 0.001 +[13C](-4) 3.236e-025 + [13C]H4 3.236e-025 3.242e-025 -24.490 -24.489 0.001 +[13C](4) 6.497e-005 + H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 + [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 + H[13C]O2[18O]- 1.045e-007 9.566e-008 -6.981 -7.019 -0.039 + H[13C][18O]O2- 1.045e-007 9.566e-008 -6.981 -7.019 -0.039 + H[13C]O[18O]O- 1.045e-007 9.566e-008 -6.981 -7.019 -0.039 + Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 + [13C]O[18O] 4.575e-008 4.583e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.114e-008 2.183e-008 -7.507 -7.661 -0.154 + CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 + H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.154 +[14C](-4) 5.756e-036 + [14C]H4 5.756e-036 5.766e-036 -35.240 -35.239 0.001 +[14C](4) 1.164e-015 + H[14C]O3- 9.401e-016 8.602e-016 -15.027 -15.065 -0.039 + [14C]O2 1.957e-016 1.960e-016 -15.708 -15.708 0.001 + CaH[14C]O3+ 1.986e-017 1.822e-017 -16.702 -16.739 -0.037 + H[14C][18O]O2- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 + H[14C]O[18O]O- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 + H[14C]O2[18O]- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 + Ca[14C]O3 1.088e-018 1.090e-018 -17.963 -17.962 0.001 + [14C]O[18O] 8.138e-019 8.151e-019 -18.089 -18.089 0.001 + [14C]O3-2 5.578e-019 3.910e-019 -18.253 -18.408 -0.154 + CaH[14C]O2[18O]+ 3.962e-020 3.635e-020 -19.402 -19.439 -0.037 + CaH[14C][18O]O2+ 3.962e-020 3.635e-020 -19.402 -19.439 -0.037 + CaH[14C]O[18O]O+ 3.962e-020 3.635e-020 -19.402 -19.439 -0.037 + Ca[14C]O2[18O] 6.515e-021 6.525e-021 -20.186 -20.185 0.001 + H[14C][18O]O[18O]- 3.742e-021 3.424e-021 -20.427 -20.465 -0.039 + H[14C]O[18O]2- 3.742e-021 3.424e-021 -20.427 -20.465 -0.039 + H[14C][18O]2O- 3.742e-021 3.424e-021 -20.427 -20.465 -0.039 + [14C]O2[18O]-2 3.339e-021 2.340e-021 -20.476 -20.631 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -66.520 -66.519 0.001 + [18O]2 0.000e+000 0.000e+000 -69.521 -69.520 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -21.63 -24.49 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.60 -21.11 -1.50 [14C][18O]2 + [14C]H4(g) -32.38 -35.24 -2.86 [14C]H4 + [14C]O2(g) -14.24 -15.71 -1.47 [14C]O2 + [14C]O[18O](g) -16.62 -18.41 -1.79 [14C]O[18O] + [18O]2(g) -67.23 -69.52 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.77 -12.61 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.92 -7.21 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.70 -4.51 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.60 -9.91 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -19.67 -22.53 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.98 -14.13 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.23 -64.12 -2.89 O2 + O[18O](g) -63.93 -66.82 -2.89 O[18O] + + +Reaction step 35. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 35 1.7500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.51e-002 + Calcite 1.48e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 9.11e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.87e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.28e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.65e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.02e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.09e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.43e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.90e-015 2.76e-017 1.93e-013 + Ca[14C]O2[18O](s) 1.79e-017 1.70e-019 1.19e-015 + Ca[14C]O[18O]2(s) 3.66e-020 3.49e-022 2.43e-018 + Ca[14C][18O]3(s) 2.51e-023 2.39e-025 1.67e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9914 permil + R(13C) 1.11259e-002 -4.8595 permil + R(14C) 1.94534e-013 16.544 pmc + R(18O) H2O(l) 1.99519e-003 -4.9929 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(13C) CO2(aq) 1.10463e-002 -11.981 permil + R(14C) CO2(aq) 1.91758e-013 16.307 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9929 permil + R(13C) HCO3- 1.11424e-002 -3.3851 permil + R(14C) HCO3- 1.95109e-013 16.592 pmc + R(18O) CO3-2 1.99519e-003 -4.9929 permil + R(13C) CO3-2 1.11264e-002 -4.8153 permil + R(14C) CO3-2 1.94549e-013 16.545 pmc + R(13C) CH4(aq) 1.10463e-002 -11.981 permil + R(14C) CH4(aq) 0.00000e+000 0 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11644e-002 -1.4112 permil + R(14C) Calcite 1.95883e-013 16.658 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7571e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.497e-005 6.478e-005 + [14C] 1.136e-015 1.133e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -0.805 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 8.531e-029 + CH4 8.531e-029 8.545e-029 -28.069 -28.068 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.102e-016 + H2 3.051e-016 3.056e-016 -15.516 -15.515 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -61.353 -61.352 0.001 + O[18O] 0.000e+000 0.000e+000 -63.752 -63.751 0.001 +[13C](-4) 9.423e-031 + [13C]H4 9.423e-031 9.439e-031 -30.026 -30.025 0.001 +[13C](4) 6.497e-005 + H[13C]O3- 5.240e-005 4.795e-005 -4.281 -4.319 -0.039 + [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C][18O]O2- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 + H[13C]O[18O]O- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 + H[13C]O2[18O]- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 + Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 + [13C]O[18O] 4.576e-008 4.583e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.114e-008 2.183e-008 -7.507 -7.661 -0.154 + CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 + H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -40.786 -40.786 0.001 +[14C](4) 1.136e-015 + H[14C]O3- 9.176e-016 8.396e-016 -15.037 -15.076 -0.039 + [14C]O2 1.910e-016 1.913e-016 -15.719 -15.718 0.001 + CaH[14C]O3+ 1.938e-017 1.778e-017 -16.713 -16.750 -0.037 + H[14C][18O]O2- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 + H[14C]O[18O]O- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 + H[14C]O2[18O]- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 + Ca[14C]O3 1.062e-018 1.064e-018 -17.974 -17.973 0.001 + [14C]O[18O] 7.943e-019 7.956e-019 -18.100 -18.099 0.001 + [14C]O3-2 5.445e-019 3.817e-019 -18.264 -18.418 -0.154 + CaH[14C]O2[18O]+ 3.867e-020 3.548e-020 -19.413 -19.450 -0.037 + CaH[14C][18O]O2+ 3.867e-020 3.548e-020 -19.413 -19.450 -0.037 + CaH[14C]O[18O]O+ 3.867e-020 3.548e-020 -19.413 -19.450 -0.037 + Ca[14C]O2[18O] 6.359e-021 6.369e-021 -20.197 -20.196 0.001 + H[14C]O[18O]2- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 + H[14C][18O]2O- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 + H[14C][18O]O[18O]- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 + [14C]O2[18O]-2 3.259e-021 2.284e-021 -20.487 -20.641 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -63.752 -63.751 0.001 + [18O]2 0.000e+000 0.000e+000 -66.753 -66.752 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -27.17 -30.03 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.61 -21.12 -1.50 [14C][18O]2 + [14C]H4(g) -37.93 -40.79 -2.86 [14C]H4 + [14C]O2(g) -14.25 -15.72 -1.47 [14C]O2 + [14C]O[18O](g) -16.63 -18.42 -1.79 [14C]O[18O] + [18O]2(g) -64.46 -66.75 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.78 -12.62 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.93 -7.22 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.72 -4.52 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.61 -9.92 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -25.21 -28.07 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -12.36 -15.51 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -58.46 -61.35 -2.89 O2 + O[18O](g) -61.16 -64.05 -2.89 O[18O] + + +Reaction step 36. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 36 1.8000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.56e-002 + Calcite 1.53e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 9.42e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.93e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.32e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.71e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.05e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.16e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.48e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.93e-015 2.63e-017 1.88e-013 + Ca[14C]O2[18O](s) 1.80e-017 1.62e-019 1.16e-015 + Ca[14C]O[18O]2(s) 3.70e-020 3.32e-022 2.38e-018 + Ca[14C][18O]3(s) 2.53e-023 2.27e-025 1.63e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9912 permil + R(13C) 1.11268e-002 -4.7785 permil + R(14C) 1.89990e-013 16.157 pmc + R(18O) H2O(l) 1.99519e-003 -4.9927 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(13C) CO2(aq) 1.10472e-002 -11.9 permil + R(14C) CO2(aq) 1.87278e-013 15.927 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9927 permil + R(13C) HCO3- 1.11433e-002 -3.304 permil + R(14C) HCO3- 1.90551e-013 16.205 pmc + R(18O) CO3-2 1.99519e-003 -4.9927 permil + R(13C) CO3-2 1.11273e-002 -4.7343 permil + R(14C) CO3-2 1.90005e-013 16.158 pmc + R(13C) CH4(aq) 1.10472e-002 -11.9 permil + R(14C) CH4(aq) 1.87278e-013 15.927 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11653e-002 -1.3299 permil + R(14C) Calcite 1.91307e-013 16.269 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7504e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.3267e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.498e-005 6.479e-005 + [14C] 1.109e-015 1.106e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.571 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 1.144e-022 + CH4 1.144e-022 1.146e-022 -21.941 -21.941 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.077e-014 + H2 1.038e-014 1.040e-014 -13.984 -13.983 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.417 -64.416 0.001 + O[18O] 0.000e+000 0.000e+000 -66.816 -66.815 0.001 +[13C](-4) 1.264e-024 + [13C]H4 1.264e-024 1.266e-024 -23.898 -23.897 0.001 +[13C](4) 6.498e-005 + H[13C]O3- 5.241e-005 4.795e-005 -4.281 -4.319 -0.039 + [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C]O[18O]O- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 + H[13C]O2[18O]- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 + H[13C][18O]O2- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 + Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 + [13C]O[18O] 4.576e-008 4.584e-008 -7.340 -7.339 0.001 + [13C]O3-2 3.114e-008 2.183e-008 -7.507 -7.661 -0.154 + CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 + H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.864e-010 1.307e-010 -9.730 -9.884 -0.154 +[14C](-4) 2.143e-035 + [14C]H4 2.143e-035 2.147e-035 -34.669 -34.668 0.001 +[14C](4) 1.109e-015 + H[14C]O3- 8.961e-016 8.200e-016 -15.048 -15.086 -0.039 + [14C]O2 1.866e-016 1.869e-016 -15.729 -15.728 0.001 + CaH[14C]O3+ 1.893e-017 1.737e-017 -16.723 -16.760 -0.037 + H[14C][18O]O2- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 + H[14C]O[18O]O- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 + H[14C]O2[18O]- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 + Ca[14C]O3 1.038e-018 1.039e-018 -17.984 -17.983 0.001 + [14C]O[18O] 7.758e-019 7.770e-019 -18.110 -18.110 0.001 + [14C]O3-2 5.318e-019 3.727e-019 -18.274 -18.429 -0.154 + CaH[14C]O2[18O]+ 3.777e-020 3.465e-020 -19.423 -19.460 -0.037 + CaH[14C][18O]O2+ 3.777e-020 3.465e-020 -19.423 -19.460 -0.037 + CaH[14C]O[18O]O+ 3.777e-020 3.465e-020 -19.423 -19.460 -0.037 + Ca[14C]O2[18O] 6.210e-021 6.221e-021 -20.207 -20.206 0.001 + H[14C][18O]2O- 3.567e-021 3.264e-021 -20.448 -20.486 -0.039 + H[14C][18O]O[18O]- 3.567e-021 3.264e-021 -20.448 -20.486 -0.039 + H[14C]O[18O]2- 3.567e-021 3.264e-021 -20.448 -20.486 -0.039 + [14C]O2[18O]-2 3.183e-021 2.231e-021 -20.497 -20.651 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -66.816 -66.815 0.001 + [18O]2 0.000e+000 0.000e+000 -69.817 -69.816 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -21.04 -23.90 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.62 -21.13 -1.50 [14C][18O]2 + [14C]H4(g) -31.81 -34.67 -2.86 [14C]H4 + [14C]O2(g) -14.26 -15.73 -1.47 [14C]O2 + [14C]O[18O](g) -16.64 -18.43 -1.79 [14C]O[18O] + [18O]2(g) -67.53 -69.82 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.79 -12.63 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.94 -7.23 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.73 -4.53 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.62 -9.93 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -19.08 -21.94 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.83 -13.98 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.52 -64.42 -2.89 O2 + O[18O](g) -64.22 -67.12 -2.89 O[18O] + + +Reaction step 37. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 37 1.8500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.61e-002 + Calcite 1.58e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 9.72e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.99e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.36e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.76e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.09e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.23e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.52e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.95e-015 2.51e-017 1.84e-013 + Ca[14C]O2[18O](s) 1.82e-017 1.55e-019 1.13e-015 + Ca[14C]O[18O]2(s) 3.73e-020 3.17e-022 2.32e-018 + Ca[14C][18O]3(s) 2.55e-023 2.17e-025 1.59e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9911 permil + R(13C) 1.11276e-002 -4.7012 permil + R(14C) 1.85653e-013 15.788 pmc + R(18O) H2O(l) 1.99519e-003 -4.9926 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(13C) CO2(aq) 1.10480e-002 -11.824 permil + R(14C) CO2(aq) 1.83003e-013 15.563 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9926 permil + R(13C) HCO3- 1.11441e-002 -3.2266 permil + R(14C) HCO3- 1.86202e-013 15.835 pmc + R(18O) CO3-2 1.99519e-003 -4.9926 permil + R(13C) CO3-2 1.11281e-002 -4.657 permil + R(14C) CO3-2 1.85667e-013 15.79 pmc + R(13C) CH4(aq) 1.10480e-002 -11.824 permil + R(14C) CH4(aq) 1.83003e-013 15.563 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11662e-002 -1.2523 permil + R(14C) Calcite 1.86940e-013 15.898 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7093e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 7.3275e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-013 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.498e-005 6.479e-005 + [14C] 1.084e-015 1.081e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.918 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 6.822e-020 + CH4 6.822e-020 6.833e-020 -19.166 -19.165 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.026e-013 + H2 5.131e-014 5.139e-014 -13.290 -13.289 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.804 -65.804 0.001 + O[18O] 0.000e+000 0.000e+000 -68.203 -68.203 0.001 +[13C](-4) 7.537e-022 + [13C]H4 7.537e-022 7.549e-022 -21.123 -21.122 0.001 +[13C](4) 6.498e-005 + H[13C]O3- 5.241e-005 4.795e-005 -4.281 -4.319 -0.039 + [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C]O2[18O]- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 + H[13C][18O]O2- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 + H[13C]O[18O]O- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 + Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 + [13C]O[18O] 4.576e-008 4.584e-008 -7.339 -7.339 0.001 + [13C]O3-2 3.115e-008 2.183e-008 -7.507 -7.661 -0.154 + CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 + H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.864e-010 1.307e-010 -9.730 -9.884 -0.154 +[14C](-4) 1.248e-032 + [14C]H4 1.248e-032 1.251e-032 -31.904 -31.903 0.001 +[14C](4) 1.084e-015 + H[14C]O3- 8.757e-016 8.012e-016 -15.058 -15.096 -0.039 + [14C]O2 1.823e-016 1.826e-016 -15.739 -15.739 0.001 + CaH[14C]O3+ 1.850e-017 1.697e-017 -16.733 -16.770 -0.037 + H[14C][18O]O2- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 + H[14C]O[18O]O- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 + H[14C]O2[18O]- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 + Ca[14C]O3 1.014e-018 1.016e-018 -17.994 -17.993 0.001 + [14C]O[18O] 7.580e-019 7.593e-019 -18.120 -18.120 0.001 + [14C]O3-2 5.196e-019 3.642e-019 -18.284 -18.439 -0.154 + CaH[14C]O2[18O]+ 3.691e-020 3.386e-020 -19.433 -19.470 -0.037 + CaH[14C][18O]O2+ 3.691e-020 3.386e-020 -19.433 -19.470 -0.037 + CaH[14C]O[18O]O+ 3.691e-020 3.386e-020 -19.433 -19.470 -0.037 + Ca[14C]O2[18O] 6.069e-021 6.079e-021 -20.217 -20.216 0.001 + H[14C][18O]O[18O]- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 + H[14C]O[18O]2- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 + H[14C][18O]2O- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 + [14C]O2[18O]-2 3.110e-021 2.180e-021 -20.507 -20.662 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.203 -68.203 0.001 + [18O]2 0.000e+000 0.000e+000 -71.204 -71.204 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.26 -21.12 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.63 -21.14 -1.50 [14C][18O]2 + [14C]H4(g) -29.04 -31.90 -2.86 [14C]H4 + [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 + [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] + [18O]2(g) -68.91 -71.20 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.80 -12.64 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.95 -7.24 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.74 -4.54 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.63 -9.94 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.31 -19.17 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.14 -13.29 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.91 -65.80 -2.89 O2 + O[18O](g) -65.61 -68.50 -2.89 O[18O] + + +Reaction step 38. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 38 1.9000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.66e-002 + Calcite 1.63e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.00e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.06e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.41e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.82e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.12e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.30e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.57e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.97e-015 2.40e-017 1.80e-013 + Ca[14C]O2[18O](s) 1.83e-017 1.48e-019 1.11e-015 + Ca[14C]O[18O]2(s) 3.76e-020 3.03e-022 2.27e-018 + Ca[14C][18O]3(s) 2.57e-023 2.07e-025 1.55e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9909 permil + R(13C) 1.11285e-002 -4.6273 permil + R(14C) 1.81510e-013 15.436 pmc + R(18O) H2O(l) 1.99519e-003 -4.9925 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(13C) CO2(aq) 1.10488e-002 -11.75 permil + R(14C) CO2(aq) 1.78919e-013 15.216 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9925 permil + R(13C) HCO3- 1.11450e-002 -3.1526 permil + R(14C) HCO3- 1.82046e-013 15.482 pmc + R(18O) CO3-2 1.99519e-003 -4.9925 permil + R(13C) CO3-2 1.11290e-002 -4.5832 permil + R(14C) CO3-2 1.81524e-013 15.437 pmc + R(13C) CH4(aq) 1.10488e-002 -11.75 permil + R(14C) CH4(aq) 1.78919e-013 15.216 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11670e-002 -1.1782 permil + R(14C) Calcite 1.82768e-013 15.543 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7656e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.2212e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.9968e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.499e-005 6.480e-005 + [14C] 1.060e-015 1.057e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = -1.772 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 4.611e-021 + CH4 4.611e-021 4.619e-021 -20.336 -20.335 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.232e-014 + H2 2.616e-014 2.620e-014 -13.582 -13.582 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.219 -65.218 0.001 + O[18O] 0.000e+000 0.000e+000 -67.618 -67.617 0.001 +[13C](-4) 5.095e-023 + [13C]H4 5.095e-023 5.103e-023 -22.293 -22.292 0.001 +[13C](4) 6.499e-005 + H[13C]O3- 5.241e-005 4.796e-005 -4.281 -4.319 -0.039 + [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C][18O]O2- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 + H[13C]O[18O]O- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 + H[13C]O2[18O]- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 + Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 + [13C]O[18O] 4.577e-008 4.584e-008 -7.339 -7.339 0.001 + [13C]O3-2 3.115e-008 2.183e-008 -7.507 -7.661 -0.154 + CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.864e-010 1.307e-010 -9.729 -9.884 -0.154 +[14C](-4) 8.250e-034 + [14C]H4 8.250e-034 8.264e-034 -33.084 -33.083 0.001 +[14C](4) 1.060e-015 + H[14C]O3- 8.561e-016 7.834e-016 -15.067 -15.106 -0.039 + [14C]O2 1.782e-016 1.785e-016 -15.749 -15.748 0.001 + CaH[14C]O3+ 1.809e-017 1.659e-017 -16.743 -16.780 -0.037 + H[14C][18O]O2- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 + H[14C]O[18O]O- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 + H[14C]O2[18O]- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 + Ca[14C]O3 9.912e-019 9.929e-019 -18.004 -18.003 0.001 + [14C]O[18O] 7.411e-019 7.424e-019 -18.130 -18.129 0.001 + [14C]O3-2 5.080e-019 3.561e-019 -18.294 -18.448 -0.154 + CaH[14C]O2[18O]+ 3.608e-020 3.310e-020 -19.443 -19.480 -0.037 + CaH[14C][18O]O2+ 3.608e-020 3.310e-020 -19.443 -19.480 -0.037 + CaH[14C]O[18O]O+ 3.608e-020 3.310e-020 -19.443 -19.480 -0.037 + Ca[14C]O2[18O] 5.933e-021 5.943e-021 -20.227 -20.226 0.001 + H[14C]O[18O]2- 3.408e-021 3.118e-021 -20.467 -20.506 -0.039 + H[14C][18O]2O- 3.408e-021 3.118e-021 -20.467 -20.506 -0.039 + H[14C][18O]O[18O]- 3.408e-021 3.118e-021 -20.467 -20.506 -0.039 + [14C]O2[18O]-2 3.041e-021 2.131e-021 -20.517 -20.671 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.618 -67.617 0.001 + [18O]2 0.000e+000 0.000e+000 -70.619 -70.619 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.43 -22.29 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.64 -21.15 -1.50 [14C][18O]2 + [14C]H4(g) -30.22 -33.08 -2.86 [14C]H4 + [14C]O2(g) -14.28 -15.75 -1.47 [14C]O2 + [14C]O[18O](g) -16.66 -18.45 -1.79 [14C]O[18O] + [18O]2(g) -68.33 -70.62 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.81 -12.65 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.96 -7.25 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.75 -4.55 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.64 -9.95 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.48 -20.34 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.43 -13.58 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.33 -65.22 -2.89 O2 + O[18O](g) -65.03 -67.92 -2.89 O[18O] + + +Reaction step 39. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 39 1.9500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.71e-002 + Calcite 1.68e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.03e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.12e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.45e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.87e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.15e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.37e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.62e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 3.00e-015 2.29e-017 1.76e-013 + Ca[14C]O2[18O](s) 1.85e-017 1.41e-019 1.08e-015 + Ca[14C]O[18O]2(s) 3.79e-020 2.90e-022 2.22e-018 + Ca[14C][18O]3(s) 2.59e-023 1.98e-025 1.52e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9908 permil + R(13C) 1.11293e-002 -4.5567 permil + R(14C) 1.77547e-013 15.099 pmc + R(18O) H2O(l) 1.99519e-003 -4.9923 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9923 permil + R(13C) CO2(aq) 1.10496e-002 -11.68 permil + R(14C) CO2(aq) 1.75014e-013 14.884 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9923 permil + R(13C) HCO3- 1.11457e-002 -3.0818 permil + R(14C) HCO3- 1.78072e-013 15.144 pmc + R(18O) CO3-2 1.99519e-003 -4.9923 permil + R(13C) CO3-2 1.11297e-002 -4.5125 permil + R(14C) CO3-2 1.77561e-013 15.1 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11678e-002 -1.1073 permil + R(14C) Calcite 1.78778e-013 15.204 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2597e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.72e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.499e-005 6.480e-005 + [14C] 1.037e-015 1.034e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.116 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 16 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.436 -123.436 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 8.782e-040 + H2 4.391e-040 4.398e-040 -39.357 -39.357 0.001 +O(0) 4.302e-014 + O2 2.143e-014 2.146e-014 -13.669 -13.668 0.001 + O[18O] 8.550e-017 8.564e-017 -16.068 -16.067 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.393 -125.392 0.001 +[13C](4) 6.499e-005 + H[13C]O3- 5.242e-005 4.796e-005 -4.281 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C]O[18O]O- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 + H[13C]O2[18O]- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 + H[13C][18O]O2- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 + [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 + [13C]O3-2 3.115e-008 2.183e-008 -7.507 -7.661 -0.154 + CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.864e-010 1.307e-010 -9.729 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.193 -136.193 0.001 +[14C](4) 1.037e-015 + H[14C]O3- 8.375e-016 7.663e-016 -15.077 -15.116 -0.039 + [14C]O2 1.743e-016 1.746e-016 -15.759 -15.758 0.001 + CaH[14C]O3+ 1.769e-017 1.623e-017 -16.752 -16.790 -0.037 + H[14C][18O]O2- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 + H[14C]O[18O]O- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 + H[14C]O2[18O]- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 + Ca[14C]O3 9.696e-019 9.712e-019 -18.013 -18.013 0.001 + [14C]O[18O] 7.250e-019 7.261e-019 -18.140 -18.139 0.001 + [14C]O3-2 4.970e-019 3.483e-019 -18.304 -18.458 -0.154 + CaH[14C]O2[18O]+ 3.530e-020 3.238e-020 -19.452 -19.490 -0.037 + CaH[14C][18O]O2+ 3.530e-020 3.238e-020 -19.452 -19.490 -0.037 + CaH[14C]O[18O]O+ 3.530e-020 3.238e-020 -19.452 -19.490 -0.037 + Ca[14C]O2[18O] 5.804e-021 5.813e-021 -20.236 -20.236 0.001 + H[14C][18O]2O- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 + H[14C][18O]O[18O]- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 + H[14C]O[18O]2- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 + [14C]O2[18O]-2 2.975e-021 2.085e-021 -20.527 -20.681 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 8.567e-017 + O[18O] 8.550e-017 8.564e-017 -16.068 -16.067 0.001 + [18O]2 8.529e-020 8.543e-020 -19.069 -19.068 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.53 -125.39 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.65 -21.16 -1.50 [14C][18O]2 + [14C]H4(g) -133.33 -136.19 -2.86 [14C]H4 + [14C]O2(g) -14.29 -15.76 -1.47 [14C]O2 + [14C]O[18O](g) -16.67 -18.46 -1.79 [14C]O[18O] + [18O]2(g) -16.78 -19.07 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.82 -12.66 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.97 -7.26 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.76 -4.56 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.65 -9.96 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.58 -123.44 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.21 -39.36 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.78 -13.67 -2.89 O2 + O[18O](g) -13.48 -16.37 -2.89 O[18O] + + +Reaction step 40. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 40 2.0000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.76e-002 + Calcite 1.73e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.06e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.18e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.49e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.93e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.19e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.44e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.67e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 3.02e-015 2.20e-017 1.72e-013 + Ca[14C]O2[18O](s) 1.86e-017 1.35e-019 1.06e-015 + Ca[14C]O[18O]2(s) 3.82e-020 2.77e-022 2.17e-018 + Ca[14C][18O]3(s) 2.61e-023 1.90e-025 1.49e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9907 permil + R(13C) 1.11300e-002 -4.4891 permil + R(14C) 1.73754e-013 14.776 pmc + R(18O) H2O(l) 1.99519e-003 -4.9922 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9922 permil + R(13C) CO2(aq) 1.10504e-002 -11.613 permil + R(14C) CO2(aq) 1.71275e-013 14.566 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9922 permil + R(13C) HCO3- 1.11465e-002 -3.0141 permil + R(14C) HCO3- 1.74268e-013 14.82 pmc + R(18O) CO3-2 1.99519e-003 -4.9922 permil + R(13C) CO3-2 1.11305e-002 -4.4449 permil + R(14C) CO3-2 1.73768e-013 14.778 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11686e-002 -1.0394 permil + R(14C) Calcite 1.74959e-013 14.879 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2784e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6748e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.500e-005 6.481e-005 + [14C] 1.015e-015 1.012e-015 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.082 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.168 -123.167 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 1.025e-039 + H2 5.125e-040 5.133e-040 -39.290 -39.290 0.001 +O(0) 3.159e-014 + O2 1.573e-014 1.576e-014 -13.803 -13.803 0.001 + O[18O] 6.277e-017 6.288e-017 -16.202 -16.202 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.125 -125.124 0.001 +[13C](4) 6.500e-005 + H[13C]O3- 5.242e-005 4.796e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C]O2[18O]- 1.046e-007 9.570e-008 -6.981 -7.019 -0.039 + H[13C][18O]O2- 1.046e-007 9.570e-008 -6.981 -7.019 -0.039 + H[13C]O[18O]O- 1.046e-007 9.570e-008 -6.981 -7.019 -0.039 + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 + [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 + [13C]O3-2 3.115e-008 2.183e-008 -7.507 -7.661 -0.154 + CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 + H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 + [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.934 -135.934 0.001 +[14C](4) 1.015e-015 + H[14C]O3- 8.196e-016 7.499e-016 -15.086 -15.125 -0.039 + [14C]O2 1.706e-016 1.709e-016 -15.768 -15.767 0.001 + CaH[14C]O3+ 1.731e-017 1.588e-017 -16.762 -16.799 -0.037 + H[14C][18O]O2- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 + H[14C]O[18O]O- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 + H[14C]O2[18O]- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 + Ca[14C]O3 9.489e-019 9.504e-019 -18.023 -18.022 0.001 + [14C]O[18O] 7.095e-019 7.106e-019 -18.149 -18.148 0.001 + [14C]O3-2 4.863e-019 3.409e-019 -18.313 -18.467 -0.154 + CaH[14C]O2[18O]+ 3.454e-020 3.169e-020 -19.462 -19.499 -0.037 + CaH[14C][18O]O2+ 3.454e-020 3.169e-020 -19.462 -19.499 -0.037 + CaH[14C]O[18O]O+ 3.454e-020 3.169e-020 -19.462 -19.499 -0.037 + Ca[14C]O2[18O] 5.680e-021 5.689e-021 -20.246 -20.245 0.001 + H[14C][18O]O[18O]- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 + H[14C]O[18O]2- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 + H[14C][18O]2O- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 + [14C]O2[18O]-2 2.911e-021 2.040e-021 -20.536 -20.690 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 6.290e-017 + O[18O] 6.277e-017 6.288e-017 -16.202 -16.202 0.001 + [18O]2 6.262e-020 6.272e-020 -19.203 -19.203 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.26 -125.12 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.66 -21.17 -1.50 [14C][18O]2 + [14C]H4(g) -133.07 -135.93 -2.86 [14C]H4 + [14C]O2(g) -14.30 -15.77 -1.47 [14C]O2 + [14C]O[18O](g) -16.68 -18.47 -1.79 [14C]O[18O] + [18O]2(g) -16.91 -19.20 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.83 -12.67 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.98 -7.27 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.76 -4.57 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.66 -9.97 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.31 -123.17 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.14 -39.29 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.91 -13.80 -2.89 O2 + O[18O](g) -13.61 -16.50 -2.89 O[18O] + + +Reaction step 41. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 41 2.0500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.81e-002 + Calcite 1.77e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.09e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.24e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.53e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.98e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.22e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.51e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.71e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 3.04e-015 2.10e-017 1.68e-013 + Ca[14C]O2[18O](s) 1.87e-017 1.30e-019 1.04e-015 + Ca[14C]O[18O]2(s) 3.84e-020 2.66e-022 2.13e-018 + Ca[14C][18O]3(s) 2.63e-023 1.82e-025 1.46e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9905 permil + R(13C) 1.11307e-002 -4.4243 permil + R(14C) 1.70120e-013 14.467 pmc + R(18O) H2O(l) 1.99519e-003 -4.9921 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9921 permil + R(13C) CO2(aq) 1.10511e-002 -11.549 permil + R(14C) CO2(aq) 1.67692e-013 14.261 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9921 permil + R(13C) HCO3- 1.11472e-002 -2.9492 permil + R(14C) HCO3- 1.70623e-013 14.51 pmc + R(18O) CO3-2 1.99519e-003 -4.9921 permil + R(13C) CO3-2 1.11312e-002 -4.3801 permil + R(14C) CO3-2 1.70133e-013 14.468 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11693e-002 -0.97441 permil + R(14C) Calcite 1.71299e-013 14.568 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2718e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6008e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.500e-005 6.481e-005 + [14C] 9.934e-016 9.905e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.101 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.317 -123.316 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 9.408e-040 + H2 4.704e-040 4.712e-040 -39.328 -39.327 0.001 +O(0) 3.749e-014 + O2 1.867e-014 1.870e-014 -13.729 -13.728 0.001 + O[18O] 7.451e-017 7.463e-017 -16.128 -16.127 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.274 -125.273 0.001 +[13C](4) 6.500e-005 + H[13C]O3- 5.242e-005 4.797e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C][18O]O2- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.578e-008 4.585e-008 -7.339 -7.339 0.001 + [13C]O3-2 3.115e-008 2.184e-008 -7.506 -7.661 -0.154 + CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.092 -136.092 0.001 +[14C](4) 9.934e-016 + H[14C]O3- 8.024e-016 7.342e-016 -15.096 -15.134 -0.039 + [14C]O2 1.670e-016 1.673e-016 -15.777 -15.776 0.001 + CaH[14C]O3+ 1.695e-017 1.555e-017 -16.771 -16.808 -0.037 + H[14C][18O]O2- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 + H[14C]O[18O]O- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 + H[14C]O2[18O]- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 + Ca[14C]O3 9.290e-019 9.306e-019 -18.032 -18.031 0.001 + [14C]O[18O] 6.946e-019 6.958e-019 -18.158 -18.158 0.001 + [14C]O3-2 4.762e-019 3.338e-019 -18.322 -18.477 -0.154 + CaH[14C]O2[18O]+ 3.382e-020 3.103e-020 -19.471 -19.508 -0.037 + CaH[14C][18O]O2+ 3.382e-020 3.103e-020 -19.471 -19.508 -0.037 + CaH[14C]O[18O]O+ 3.382e-020 3.103e-020 -19.471 -19.508 -0.037 + Ca[14C]O2[18O] 5.561e-021 5.570e-021 -20.255 -20.254 0.001 + H[14C]O[18O]2- 3.194e-021 2.923e-021 -20.496 -20.534 -0.039 + H[14C][18O]2O- 3.194e-021 2.923e-021 -20.496 -20.534 -0.039 + H[14C][18O]O[18O]- 3.194e-021 2.923e-021 -20.496 -20.534 -0.039 + [14C]O2[18O]-2 2.850e-021 1.998e-021 -20.545 -20.699 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.466e-017 + O[18O] 7.451e-017 7.463e-017 -16.128 -16.127 0.001 + [18O]2 7.433e-020 7.445e-020 -19.129 -19.128 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.41 -125.27 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 + [14C]H4(g) -133.23 -136.09 -2.86 [14C]H4 + [14C]O2(g) -14.31 -15.78 -1.47 [14C]O2 + [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] + [18O]2(g) -16.84 -19.13 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.98 -7.28 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.46 -123.32 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.18 -39.33 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.84 -13.73 -2.89 O2 + O[18O](g) -13.54 -16.43 -2.89 O[18O] + + +Reaction step 42. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 42 2.1000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.86e-002 + Calcite 1.82e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.12e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.31e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.58e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.04e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.25e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.58e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.76e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 3.06e-015 2.02e-017 1.65e-013 + Ca[14C]O2[18O](s) 1.88e-017 1.24e-019 1.02e-015 + Ca[14C]O[18O]2(s) 3.87e-020 2.55e-022 2.08e-018 + Ca[14C][18O]3(s) 2.65e-023 1.74e-025 1.43e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9904 permil + R(13C) 1.11314e-002 -4.3621 permil + R(14C) 1.66634e-013 14.171 pmc + R(18O) H2O(l) 1.99519e-003 -4.9919 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9919 permil + R(13C) CO2(aq) 1.10518e-002 -11.487 permil + R(14C) CO2(aq) 1.64256e-013 13.969 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9919 permil + R(13C) HCO3- 1.11479e-002 -2.887 permil + R(14C) HCO3- 1.67127e-013 14.213 pmc + R(18O) CO3-2 1.99519e-003 -4.9919 permil + R(13C) CO3-2 1.11319e-002 -4.3179 permil + R(14C) CO3-2 1.66647e-013 14.172 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11700e-002 -0.91205 permil + R(14C) Calcite 1.67789e-013 14.269 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2716e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6217e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.500e-005 6.481e-005 + [14C] 9.731e-016 9.702e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.180 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.951 -123.950 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.531e-040 + H2 3.265e-040 3.271e-040 -39.486 -39.485 0.001 +O(0) 7.780e-014 + O2 3.874e-014 3.881e-014 -13.412 -13.411 0.001 + O[18O] 1.546e-016 1.549e-016 -15.811 -15.810 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.908 -125.907 0.001 +[13C](4) 6.500e-005 + H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C]O[18O]O- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.578e-008 4.585e-008 -7.339 -7.339 0.001 + [13C]O3-2 3.116e-008 2.184e-008 -7.506 -7.661 -0.154 + CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.735 -136.735 0.001 +[14C](4) 9.731e-016 + H[14C]O3- 7.860e-016 7.192e-016 -15.105 -15.143 -0.039 + [14C]O2 1.636e-016 1.639e-016 -15.786 -15.785 0.001 + CaH[14C]O3+ 1.660e-017 1.523e-017 -16.780 -16.817 -0.037 + H[14C][18O]O2- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 + H[14C]O[18O]O- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 + H[14C]O2[18O]- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 + Ca[14C]O3 9.100e-019 9.115e-019 -18.041 -18.040 0.001 + [14C]O[18O] 6.804e-019 6.815e-019 -18.167 -18.167 0.001 + [14C]O3-2 4.664e-019 3.269e-019 -18.331 -18.486 -0.154 + CaH[14C]O2[18O]+ 3.313e-020 3.039e-020 -19.480 -19.517 -0.037 + CaH[14C][18O]O2+ 3.313e-020 3.039e-020 -19.480 -19.517 -0.037 + CaH[14C]O[18O]O+ 3.313e-020 3.039e-020 -19.480 -19.517 -0.037 + Ca[14C]O2[18O] 5.447e-021 5.456e-021 -20.264 -20.263 0.001 + H[14C][18O]2O- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 + H[14C][18O]O[18O]- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 + H[14C]O[18O]2- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 + [14C]O2[18O]-2 2.792e-021 1.957e-021 -20.554 -20.708 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 1.549e-016 + O[18O] 1.546e-016 1.549e-016 -15.811 -15.810 0.001 + [18O]2 1.542e-019 1.545e-019 -18.812 -18.811 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.05 -125.91 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.68 -21.19 -1.50 [14C][18O]2 + [14C]H4(g) -133.87 -136.73 -2.86 [14C]H4 + [14C]O2(g) -14.32 -15.79 -1.47 [14C]O2 + [14C]O[18O](g) -16.70 -18.49 -1.79 [14C]O[18O] + [18O]2(g) -16.52 -18.81 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.85 -12.69 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.99 -7.29 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.78 -4.59 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.68 -9.99 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.09 -123.95 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.34 -39.49 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.52 -13.41 -2.89 O2 + O[18O](g) -13.22 -16.11 -2.89 O[18O] + + +Reaction step 43. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 43 2.1500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.91e-002 + Calcite 1.87e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.15e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.37e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.62e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.09e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.29e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.64e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.81e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.08e-015 1.94e-017 1.62e-013 + Ca[14C]O2[18O](s) 1.90e-017 1.19e-019 9.95e-016 + Ca[14C]O[18O]2(s) 3.89e-020 2.45e-022 2.04e-018 + Ca[14C][18O]3(s) 2.66e-023 1.67e-025 1.40e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9903 permil + R(13C) 1.11321e-002 -4.3025 permil + R(14C) 1.63289e-013 13.886 pmc + R(18O) H2O(l) 1.99519e-003 -4.9918 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9918 permil + R(13C) CO2(aq) 1.10524e-002 -11.428 permil + R(14C) CO2(aq) 1.60959e-013 13.688 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9918 permil + R(13C) HCO3- 1.11486e-002 -2.8272 permil + R(14C) HCO3- 1.63771e-013 13.927 pmc + R(18O) CO3-2 1.99519e-003 -4.9918 permil + R(13C) CO3-2 1.11326e-002 -4.2583 permil + R(14C) CO3-2 1.63302e-013 13.888 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11707e-002 -0.85219 permil + R(14C) Calcite 1.64421e-013 13.983 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2462e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7378e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.501e-005 6.482e-005 + [14C] 9.535e-016 9.508e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.169 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.861 -123.860 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.878e-040 + H2 3.439e-040 3.444e-040 -39.464 -39.463 0.001 +O(0) 7.015e-014 + O2 3.494e-014 3.499e-014 -13.457 -13.456 0.001 + O[18O] 1.394e-016 1.396e-016 -15.856 -15.855 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.818 -125.817 0.001 +[13C](4) 6.501e-005 + H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C]O2[18O]- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 + [13C]O3-2 3.116e-008 2.184e-008 -7.506 -7.661 -0.154 + CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.654 -136.654 0.001 +[14C](4) 9.535e-016 + H[14C]O3- 7.702e-016 7.047e-016 -15.113 -15.152 -0.039 + [14C]O2 1.603e-016 1.606e-016 -15.795 -15.794 0.001 + CaH[14C]O3+ 1.627e-017 1.493e-017 -16.789 -16.826 -0.037 + H[14C][18O]O2- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 + H[14C]O[18O]O- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 + H[14C]O2[18O]- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 + Ca[14C]O3 8.917e-019 8.932e-019 -18.050 -18.049 0.001 + [14C]O[18O] 6.667e-019 6.678e-019 -18.176 -18.175 0.001 + [14C]O3-2 4.570e-019 3.204e-019 -18.340 -18.494 -0.154 + CaH[14C]O2[18O]+ 3.246e-020 2.978e-020 -19.489 -19.526 -0.037 + CaH[14C][18O]O2+ 3.246e-020 2.978e-020 -19.489 -19.526 -0.037 + CaH[14C]O[18O]O+ 3.246e-020 2.978e-020 -19.489 -19.526 -0.037 + Ca[14C]O2[18O] 5.338e-021 5.346e-021 -20.273 -20.272 0.001 + H[14C][18O]O[18O]- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 + H[14C]O[18O]2- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 + H[14C][18O]2O- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 + [14C]O2[18O]-2 2.736e-021 1.917e-021 -20.563 -20.717 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 1.397e-016 + O[18O] 1.394e-016 1.396e-016 -15.856 -15.855 0.001 + [18O]2 1.391e-019 1.393e-019 -18.857 -18.856 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.96 -125.82 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.69 -21.19 -1.50 [14C][18O]2 + [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 + [14C]O2(g) -14.33 -15.79 -1.47 [14C]O2 + [14C]O[18O](g) -16.71 -18.49 -1.79 [14C]O[18O] + [18O]2(g) -16.57 -18.86 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.85 -12.70 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.00 -7.30 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.79 -4.60 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.69 -10.00 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.00 -123.86 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.31 -39.46 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.56 -13.46 -2.89 O2 + O[18O](g) -13.26 -16.16 -2.89 O[18O] + + +Reaction step 44. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 44 2.2000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.96e-002 + Calcite 1.92e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.18e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.43e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.66e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.15e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.32e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.71e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.86e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.10e-015 1.86e-017 1.58e-013 + Ca[14C]O2[18O](s) 1.91e-017 1.15e-019 9.76e-016 + Ca[14C]O[18O]2(s) 3.92e-020 2.35e-022 2.00e-018 + Ca[14C][18O]3(s) 2.68e-023 1.61e-025 1.37e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9901 permil + R(13C) 1.11327e-002 -4.2452 permil + R(14C) 1.60075e-013 13.613 pmc + R(18O) H2O(l) 1.99519e-003 -4.9916 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9916 permil + R(13C) CO2(aq) 1.10531e-002 -11.371 permil + R(14C) CO2(aq) 1.57791e-013 13.419 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9916 permil + R(13C) HCO3- 1.11492e-002 -2.7699 permil + R(14C) HCO3- 1.60548e-013 13.653 pmc + R(18O) CO3-2 1.99519e-003 -4.9916 permil + R(13C) CO3-2 1.11332e-002 -4.201 permil + R(14C) CO3-2 1.60088e-013 13.614 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11713e-002 -0.79469 permil + R(14C) Calcite 1.61185e-013 13.707 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2301e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6848e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.501e-005 6.482e-005 + [14C] 9.348e-016 9.321e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.197 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.089 -124.089 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.031e-040 + H2 3.016e-040 3.021e-040 -39.521 -39.520 0.001 +O(0) 9.122e-014 + O2 4.543e-014 4.550e-014 -13.343 -13.342 0.001 + O[18O] 1.813e-016 1.816e-016 -15.742 -15.741 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.046 -126.045 0.001 +[13C](4) 6.501e-005 + H[13C]O3- 5.243e-005 4.798e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C][18O]O2- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 + [13C]O3-2 3.116e-008 2.184e-008 -7.506 -7.661 -0.154 + CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.891 -136.890 0.001 +[14C](4) 9.348e-016 + H[14C]O3- 7.550e-016 6.909e-016 -15.122 -15.161 -0.039 + [14C]O2 1.572e-016 1.574e-016 -15.804 -15.803 0.001 + CaH[14C]O3+ 1.595e-017 1.463e-017 -16.797 -16.835 -0.037 + H[14C][18O]O2- 1.506e-018 1.378e-018 -17.822 -17.861 -0.039 + H[14C]O[18O]O- 1.506e-018 1.378e-018 -17.822 -17.861 -0.039 + H[14C]O2[18O]- 1.506e-018 1.378e-018 -17.822 -17.861 -0.039 + Ca[14C]O3 8.742e-019 8.756e-019 -18.058 -18.058 0.001 + [14C]O[18O] 6.536e-019 6.547e-019 -18.185 -18.184 0.001 + [14C]O3-2 4.481e-019 3.140e-019 -18.349 -18.503 -0.154 + CaH[14C]O2[18O]+ 3.182e-020 2.920e-020 -19.497 -19.535 -0.037 + CaH[14C][18O]O2+ 3.182e-020 2.920e-020 -19.497 -19.535 -0.037 + CaH[14C]O[18O]O+ 3.182e-020 2.920e-020 -19.497 -19.535 -0.037 + Ca[14C]O2[18O] 5.232e-021 5.241e-021 -20.281 -20.281 0.001 + H[14C]O[18O]2- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 + H[14C][18O]2O- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 + H[14C][18O]O[18O]- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 + [14C]O2[18O]-2 2.682e-021 1.880e-021 -20.572 -20.726 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 1.816e-016 + O[18O] 1.813e-016 1.816e-016 -15.742 -15.741 0.001 + [18O]2 1.808e-019 1.811e-019 -18.743 -18.742 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.19 -126.05 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.70 -21.20 -1.50 [14C][18O]2 + [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 + [14C]O2(g) -14.33 -15.80 -1.47 [14C]O2 + [14C]O[18O](g) -16.72 -18.50 -1.79 [14C]O[18O] + [18O]2(g) -16.45 -18.74 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.86 -12.71 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.01 -7.31 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.80 -4.61 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.70 -10.01 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.23 -124.09 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.37 -39.52 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.45 -13.34 -2.89 O2 + O[18O](g) -13.15 -16.04 -2.89 O[18O] + + +Reaction step 45. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 45 2.2500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.01e-002 + Calcite 1.97e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.21e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.49e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.70e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.20e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.36e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.78e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.90e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.12e-015 1.79e-017 1.55e-013 + Ca[14C]O2[18O](s) 1.92e-017 1.10e-019 9.57e-016 + Ca[14C]O[18O]2(s) 3.94e-020 2.26e-022 1.96e-018 + Ca[14C][18O]3(s) 2.69e-023 1.55e-025 1.34e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.99 permil + R(13C) 1.11334e-002 -4.1901 permil + R(14C) 1.56985e-013 13.35 pmc + R(18O) H2O(l) 1.99519e-003 -4.9915 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9915 permil + R(13C) CO2(aq) 1.10537e-002 -11.316 permil + R(14C) CO2(aq) 1.54745e-013 13.16 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9915 permil + R(13C) HCO3- 1.11498e-002 -2.7147 permil + R(14C) HCO3- 1.57449e-013 13.39 pmc + R(18O) CO3-2 1.99519e-003 -4.9915 permil + R(13C) CO3-2 1.11338e-002 -4.1459 permil + R(14C) CO3-2 1.56998e-013 13.351 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11719e-002 -0.7394 permil + R(14C) Calcite 1.58074e-013 13.443 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2555e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6213e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.501e-005 6.482e-005 + [14C] 9.167e-016 9.141e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.232 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.370 -124.369 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.132e-040 + H2 2.566e-040 2.570e-040 -39.591 -39.590 0.001 +O(0) 1.260e-013 + O2 6.276e-014 6.286e-014 -13.202 -13.202 0.001 + O[18O] 2.504e-016 2.508e-016 -15.601 -15.601 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.326 -126.326 0.001 +[13C](4) 6.501e-005 + H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 + [13C]O3-2 3.116e-008 2.184e-008 -7.506 -7.661 -0.154 + CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.180 -137.180 0.001 +[14C](4) 9.167e-016 + H[14C]O3- 7.405e-016 6.775e-016 -15.130 -15.169 -0.039 + [14C]O2 1.541e-016 1.544e-016 -15.812 -15.811 0.001 + CaH[14C]O3+ 1.564e-017 1.435e-017 -16.806 -16.843 -0.037 + H[14C][18O]O2- 1.477e-018 1.352e-018 -17.831 -17.869 -0.039 + H[14C]O[18O]O- 1.477e-018 1.352e-018 -17.831 -17.869 -0.039 + H[14C]O2[18O]- 1.477e-018 1.352e-018 -17.831 -17.869 -0.039 + Ca[14C]O3 8.573e-019 8.587e-019 -18.067 -18.066 0.001 + [14C]O[18O] 6.410e-019 6.420e-019 -18.193 -18.192 0.001 + [14C]O3-2 4.394e-019 3.080e-019 -18.357 -18.511 -0.154 + CaH[14C]O2[18O]+ 3.121e-020 2.863e-020 -19.506 -19.543 -0.037 + CaH[14C][18O]O2+ 3.121e-020 2.863e-020 -19.506 -19.543 -0.037 + CaH[14C]O[18O]O+ 3.121e-020 2.863e-020 -19.506 -19.543 -0.037 + Ca[14C]O2[18O] 5.131e-021 5.140e-021 -20.290 -20.289 0.001 + H[14C][18O]2O- 2.948e-021 2.697e-021 -20.531 -20.569 -0.039 + H[14C][18O]O[18O]- 2.948e-021 2.697e-021 -20.531 -20.569 -0.039 + H[14C]O[18O]2- 2.948e-021 2.697e-021 -20.531 -20.569 -0.039 + [14C]O2[18O]-2 2.630e-021 1.843e-021 -20.580 -20.734 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.509e-016 + O[18O] 2.504e-016 2.508e-016 -15.601 -15.601 0.001 + [18O]2 2.498e-019 2.502e-019 -18.602 -18.602 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.47 -126.33 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 + [14C]H4(g) -134.32 -137.18 -2.86 [14C]H4 + [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 + [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] + [18O]2(g) -16.31 -18.60 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.87 -12.72 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.02 -7.32 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.81 -4.62 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.71 -10.02 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.51 -124.37 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.44 -39.59 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.31 -13.20 -2.89 O2 + O[18O](g) -13.01 -15.90 -2.89 O[18O] + + +Reaction step 46. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 46 2.3000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.06e-002 + Calcite 2.02e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.24e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.55e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.75e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.26e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.39e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.85e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.95e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.13e-015 1.72e-017 1.52e-013 + Ca[14C]O2[18O](s) 1.93e-017 1.06e-019 9.39e-016 + Ca[14C]O[18O]2(s) 3.96e-020 2.17e-022 1.93e-018 + Ca[14C][18O]3(s) 2.71e-023 1.49e-025 1.32e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9898 permil + R(13C) 1.11339e-002 -4.1371 permil + R(14C) 1.54013e-013 13.098 pmc + R(18O) H2O(l) 1.99519e-003 -4.9914 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9914 permil + R(13C) CO2(aq) 1.10543e-002 -11.263 permil + R(14C) CO2(aq) 1.51815e-013 12.911 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9914 permil + R(13C) HCO3- 1.11504e-002 -2.6616 permil + R(14C) HCO3- 1.54468e-013 13.136 pmc + R(18O) CO3-2 1.99519e-003 -4.9914 permil + R(13C) CO3-2 1.11344e-002 -4.0929 permil + R(14C) CO3-2 1.54025e-013 13.099 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11725e-002 -0.6862 permil + R(14C) Calcite 1.55080e-013 13.188 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2566e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 1.5543e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7805e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.502e-005 6.483e-005 + [14C] 8.994e-016 8.968e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.231 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.359 -124.359 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.163e-040 + H2 2.582e-040 2.586e-040 -39.588 -39.587 0.001 +O(0) 1.245e-013 + O2 6.199e-014 6.209e-014 -13.208 -13.207 0.001 + O[18O] 2.474e-016 2.478e-016 -15.607 -15.606 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.316 -126.315 0.001 +[13C](4) 6.502e-005 + H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 + [13C]O3-2 3.116e-008 2.184e-008 -7.506 -7.661 -0.154 + CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.178 -137.177 0.001 +[14C](4) 8.994e-016 + H[14C]O3- 7.264e-016 6.647e-016 -15.139 -15.177 -0.039 + [14C]O2 1.512e-016 1.515e-016 -15.820 -15.820 0.001 + CaH[14C]O3+ 1.535e-017 1.408e-017 -16.814 -16.851 -0.037 + H[14C][18O]O2- 1.449e-018 1.326e-018 -17.839 -17.877 -0.039 + H[14C]O[18O]O- 1.449e-018 1.326e-018 -17.839 -17.877 -0.039 + H[14C]O2[18O]- 1.449e-018 1.326e-018 -17.839 -17.877 -0.039 + Ca[14C]O3 8.411e-019 8.425e-019 -18.075 -18.074 0.001 + [14C]O[18O] 6.289e-019 6.299e-019 -18.201 -18.201 0.001 + [14C]O3-2 4.311e-019 3.022e-019 -18.365 -18.520 -0.154 + CaH[14C]O2[18O]+ 3.062e-020 2.809e-020 -19.514 -19.551 -0.037 + CaH[14C][18O]O2+ 3.062e-020 2.809e-020 -19.514 -19.551 -0.037 + CaH[14C]O[18O]O+ 3.062e-020 2.809e-020 -19.514 -19.551 -0.037 + Ca[14C]O2[18O] 5.034e-021 5.043e-021 -20.298 -20.297 0.001 + H[14C][18O]O[18O]- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 + H[14C]O[18O]2- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 + H[14C][18O]2O- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 + [14C]O2[18O]-2 2.580e-021 1.809e-021 -20.588 -20.743 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.479e-016 + O[18O] 2.474e-016 2.478e-016 -15.607 -15.606 0.001 + [18O]2 2.468e-019 2.472e-019 -18.608 -18.607 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.72 -21.22 -1.50 [14C][18O]2 + [14C]H4(g) -134.32 -137.18 -2.86 [14C]H4 + [14C]O2(g) -14.35 -15.82 -1.47 [14C]O2 + [14C]O[18O](g) -16.73 -18.52 -1.79 [14C]O[18O] + [18O]2(g) -16.32 -18.61 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.88 -12.73 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.03 -7.33 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.82 -4.63 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.72 -10.03 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.50 -124.36 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.44 -39.59 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.31 -13.21 -2.89 O2 + O[18O](g) -13.01 -15.91 -2.89 O[18O] + + +Reaction step 47. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 47 2.3500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.11e-002 + Calcite 2.07e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.27e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.62e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.79e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.31e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.42e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.92e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.00e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.15e-015 1.66e-017 1.50e-013 + Ca[14C]O2[18O](s) 1.94e-017 1.02e-019 9.21e-016 + Ca[14C]O[18O]2(s) 3.98e-020 2.09e-022 1.89e-018 + Ca[14C][18O]3(s) 2.72e-023 1.43e-025 1.29e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9897 permil + R(13C) 1.11345e-002 -4.086 permil + R(14C) 1.51150e-013 12.854 pmc + R(18O) H2O(l) 1.99519e-003 -4.9912 permil + R(18O) OH- 1.92123e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9912 permil + R(13C) CO2(aq) 1.10548e-002 -11.213 permil + R(14C) CO2(aq) 1.48993e-013 12.671 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9912 permil + R(13C) HCO3- 1.11510e-002 -2.6105 permil + R(14C) HCO3- 1.51597e-013 12.892 pmc + R(18O) CO3-2 1.99519e-003 -4.9912 permil + R(13C) CO3-2 1.11350e-002 -4.0418 permil + R(14C) CO3-2 1.51162e-013 12.855 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11731e-002 -0.63499 permil + R(14C) Calcite 1.52198e-013 12.943 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2712e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7208e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.502e-005 6.483e-005 + [14C] 8.827e-016 8.801e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.210 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.194 -124.193 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.678e-040 + H2 2.839e-040 2.844e-040 -39.547 -39.546 0.001 +O(0) 1.029e-013 + O2 5.126e-014 5.135e-014 -13.290 -13.289 0.001 + O[18O] 2.046e-016 2.049e-016 -15.689 -15.688 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.151 -126.150 0.001 +[13C](4) 6.502e-005 + H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C][18O]O2- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.116e-008 2.184e-008 -7.506 -7.661 -0.154 + CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.021 -137.020 0.001 +[14C](4) 8.827e-016 + H[14C]O3- 7.129e-016 6.523e-016 -15.147 -15.186 -0.039 + [14C]O2 1.484e-016 1.487e-016 -15.829 -15.828 0.001 + CaH[14C]O3+ 1.506e-017 1.382e-017 -16.822 -16.860 -0.037 + H[14C][18O]O2- 1.422e-018 1.302e-018 -17.847 -17.886 -0.039 + H[14C]O[18O]O- 1.422e-018 1.302e-018 -17.847 -17.886 -0.039 + H[14C]O2[18O]- 1.422e-018 1.302e-018 -17.847 -17.886 -0.039 + Ca[14C]O3 8.254e-019 8.268e-019 -18.083 -18.083 0.001 + [14C]O[18O] 6.172e-019 6.182e-019 -18.210 -18.209 0.001 + [14C]O3-2 4.231e-019 2.965e-019 -18.374 -18.528 -0.154 + CaH[14C]O2[18O]+ 3.005e-020 2.757e-020 -19.522 -19.560 -0.037 + CaH[14C][18O]O2+ 3.005e-020 2.757e-020 -19.522 -19.560 -0.037 + CaH[14C]O[18O]O+ 3.005e-020 2.757e-020 -19.522 -19.560 -0.037 + Ca[14C]O2[18O] 4.941e-021 4.949e-021 -20.306 -20.305 0.001 + H[14C]O[18O]2- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 + H[14C][18O]2O- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 + H[14C][18O]O[18O]- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 + [14C]O2[18O]-2 2.532e-021 1.775e-021 -20.596 -20.751 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.050e-016 + O[18O] 2.046e-016 2.049e-016 -15.689 -15.688 0.001 + [18O]2 2.041e-019 2.044e-019 -18.690 -18.690 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.29 -126.15 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.72 -21.23 -1.50 [14C][18O]2 + [14C]H4(g) -134.16 -137.02 -2.86 [14C]H4 + [14C]O2(g) -14.36 -15.83 -1.47 [14C]O2 + [14C]O[18O](g) -16.74 -18.53 -1.79 [14C]O[18O] + [18O]2(g) -16.40 -18.69 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.89 -12.73 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.04 -7.33 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.83 -4.63 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.72 -10.03 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.33 -124.19 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.40 -39.55 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.40 -13.29 -2.89 O2 + O[18O](g) -13.10 -15.99 -2.89 O[18O] + + +Reaction step 48. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 48 2.4000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.16e-002 + Calcite 2.12e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.30e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.68e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.83e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.37e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.46e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.99e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.05e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.17e-015 1.60e-017 1.47e-013 + Ca[14C]O2[18O](s) 1.95e-017 9.83e-020 9.04e-016 + Ca[14C]O[18O]2(s) 4.00e-020 2.02e-022 1.86e-018 + Ca[14C][18O]3(s) 2.74e-023 1.38e-025 1.27e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9896 permil + R(13C) 1.11351e-002 -4.0368 permil + R(14C) 1.48393e-013 12.62 pmc + R(18O) H2O(l) 1.99519e-003 -4.9911 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9911 permil + R(13C) CO2(aq) 1.10554e-002 -11.164 permil + R(14C) CO2(aq) 1.46275e-013 12.44 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9911 permil + R(13C) HCO3- 1.11516e-002 -2.5612 permil + R(14C) HCO3- 1.48831e-013 12.657 pmc + R(18O) CO3-2 1.99519e-003 -4.9911 permil + R(13C) CO3-2 1.11356e-002 -3.9926 permil + R(14C) CO3-2 1.48404e-013 12.621 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11737e-002 -0.58563 permil + R(14C) Calcite 1.49421e-013 12.707 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2621e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5568e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.502e-005 6.483e-005 + [14C] 8.666e-016 8.640e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.214 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.220 -124.219 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.595e-040 + H2 2.797e-040 2.802e-040 -39.553 -39.553 0.001 +O(0) 1.060e-013 + O2 5.280e-014 5.289e-014 -13.277 -13.277 0.001 + O[18O] 2.107e-016 2.110e-016 -15.676 -15.676 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.176 -126.176 0.001 +[13C](4) 6.502e-005 + H[13C]O3- 5.244e-005 4.799e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 + H[13C]O[18O]O- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.154 + CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.865e-010 1.308e-010 -9.729 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.055 -137.054 0.001 +[14C](4) 8.666e-016 + H[14C]O3- 6.999e-016 6.404e-016 -15.155 -15.194 -0.039 + [14C]O2 1.457e-016 1.459e-016 -15.837 -15.836 0.001 + CaH[14C]O3+ 1.479e-017 1.356e-017 -16.830 -16.868 -0.037 + H[14C][18O]O2- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 + H[14C]O[18O]O- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 + H[14C]O2[18O]- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 + Ca[14C]O3 8.104e-019 8.117e-019 -18.091 -18.091 0.001 + [14C]O[18O] 6.059e-019 6.069e-019 -18.218 -18.217 0.001 + [14C]O3-2 4.154e-019 2.911e-019 -18.382 -18.536 -0.154 + CaH[14C]O2[18O]+ 2.950e-020 2.706e-020 -19.530 -19.568 -0.037 + CaH[14C][18O]O2+ 2.950e-020 2.706e-020 -19.530 -19.568 -0.037 + CaH[14C]O[18O]O+ 2.950e-020 2.706e-020 -19.530 -19.568 -0.037 + Ca[14C]O2[18O] 4.851e-021 4.859e-021 -20.314 -20.313 0.001 + H[14C][18O]2O- 2.786e-021 2.549e-021 -20.555 -20.594 -0.039 + H[14C][18O]O[18O]- 2.786e-021 2.549e-021 -20.555 -20.594 -0.039 + H[14C]O[18O]2- 2.786e-021 2.549e-021 -20.555 -20.594 -0.039 + [14C]O2[18O]-2 2.486e-021 1.743e-021 -20.604 -20.759 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.111e-016 + O[18O] 2.107e-016 2.110e-016 -15.676 -15.676 0.001 + [18O]2 2.102e-019 2.105e-019 -18.677 -18.677 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.32 -126.18 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.73 -21.24 -1.50 [14C][18O]2 + [14C]H4(g) -134.19 -137.05 -2.86 [14C]H4 + [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 + [14C]O[18O](g) -16.75 -18.54 -1.79 [14C]O[18O] + [18O]2(g) -16.39 -18.68 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.90 -12.74 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.04 -7.34 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.83 -4.64 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.73 -10.04 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.36 -124.22 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.40 -39.55 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.38 -13.28 -2.89 O2 + O[18O](g) -13.08 -15.98 -2.89 O[18O] + + +Reaction step 49. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 49 2.4500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.21e-002 + Calcite 2.17e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.33e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.74e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.87e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.42e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.49e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 3.06e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.10e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.18e-015 1.54e-017 1.44e-013 + Ca[14C]O2[18O](s) 1.96e-017 9.48e-020 8.88e-016 + Ca[14C]O[18O]2(s) 4.02e-020 1.95e-022 1.82e-018 + Ca[14C][18O]3(s) 2.75e-023 1.33e-025 1.25e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9894 permil + R(13C) 1.11356e-002 -3.9894 permil + R(14C) 1.45734e-013 12.393 pmc + R(18O) H2O(l) 1.99519e-003 -4.9909 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9909 permil + R(13C) CO2(aq) 1.10559e-002 -11.117 permil + R(14C) CO2(aq) 1.43654e-013 12.217 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9909 permil + R(13C) HCO3- 1.11521e-002 -2.5137 permil + R(14C) HCO3- 1.46164e-013 12.43 pmc + R(18O) CO3-2 1.99519e-003 -4.9909 permil + R(13C) CO3-2 1.11361e-002 -3.9452 permil + R(14C) CO3-2 1.45745e-013 12.394 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11742e-002 -0.53805 permil + R(14C) Calcite 1.46744e-013 12.479 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2317e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8813e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.503e-005 6.484e-005 + [14C] 8.510e-016 8.485e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.216 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.241 -124.241 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.526e-040 + H2 2.763e-040 2.767e-040 -39.559 -39.558 0.001 +O(0) 1.087e-013 + O2 5.412e-014 5.421e-014 -13.267 -13.266 0.001 + O[18O] 2.160e-016 2.163e-016 -15.666 -15.665 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.198 -126.197 0.001 +[13C](4) 6.503e-005 + H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 + H[13C]O2[18O]- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 + CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 + Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.084 -137.083 0.001 +[14C](4) 8.510e-016 + H[14C]O3- 6.874e-016 6.290e-016 -15.163 -15.201 -0.039 + [14C]O2 1.431e-016 1.433e-016 -15.844 -15.844 0.001 + CaH[14C]O3+ 1.452e-017 1.332e-017 -16.838 -16.875 -0.037 + H[14C][18O]O2- 1.371e-018 1.255e-018 -17.863 -17.901 -0.039 + H[14C]O[18O]O- 1.371e-018 1.255e-018 -17.863 -17.901 -0.039 + H[14C]O2[18O]- 1.371e-018 1.255e-018 -17.863 -17.901 -0.039 + Ca[14C]O3 7.959e-019 7.972e-019 -18.099 -18.098 0.001 + [14C]O[18O] 5.950e-019 5.960e-019 -18.225 -18.225 0.001 + [14C]O3-2 4.079e-019 2.859e-019 -18.389 -18.544 -0.154 + CaH[14C]O2[18O]+ 2.897e-020 2.658e-020 -19.538 -19.575 -0.037 + CaH[14C][18O]O2+ 2.897e-020 2.658e-020 -19.538 -19.575 -0.037 + CaH[14C]O[18O]O+ 2.897e-020 2.658e-020 -19.538 -19.575 -0.037 + Ca[14C]O2[18O] 4.764e-021 4.772e-021 -20.322 -20.321 0.001 + H[14C][18O]O[18O]- 2.736e-021 2.504e-021 -20.563 -20.601 -0.039 + H[14C]O[18O]2- 2.736e-021 2.504e-021 -20.563 -20.601 -0.039 + H[14C][18O]2O- 2.736e-021 2.504e-021 -20.563 -20.601 -0.039 + [14C]O2[18O]-2 2.442e-021 1.711e-021 -20.612 -20.767 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.164e-016 + O[18O] 2.160e-016 2.163e-016 -15.666 -15.665 0.001 + [18O]2 2.154e-019 2.158e-019 -18.667 -18.666 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.34 -126.20 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.74 -21.24 -1.50 [14C][18O]2 + [14C]H4(g) -134.22 -137.08 -2.86 [14C]H4 + [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 + [14C]O[18O](g) -16.76 -18.54 -1.79 [14C]O[18O] + [18O]2(g) -16.38 -18.67 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.90 -12.75 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.05 -7.35 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.84 -4.65 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.74 -10.05 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.38 -124.24 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.41 -39.56 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.37 -13.27 -2.89 O2 + O[18O](g) -13.07 -15.97 -2.89 O[18O] + + +Reaction step 50. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 50 2.5000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.26e-002 + Calcite 2.22e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.37e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.80e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.92e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.48e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.53e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 3.13e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.14e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.20e-015 1.48e-017 1.42e-013 + Ca[14C]O2[18O](s) 1.97e-017 9.14e-020 8.73e-016 + Ca[14C]O[18O]2(s) 4.04e-020 1.88e-022 1.79e-018 + Ca[14C][18O]3(s) 2.76e-023 1.28e-025 1.23e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9893 permil + R(13C) 1.11361e-002 -3.9437 permil + R(14C) 1.43168e-013 12.175 pmc + R(18O) H2O(l) 1.99519e-003 -4.9908 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9908 permil + R(13C) CO2(aq) 1.10564e-002 -11.071 permil + R(14C) CO2(aq) 1.41125e-013 12.002 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9908 permil + R(13C) HCO3- 1.11526e-002 -2.4679 permil + R(14C) HCO3- 1.43591e-013 12.211 pmc + R(18O) CO3-2 1.99519e-003 -4.9908 permil + R(13C) CO3-2 1.11366e-002 -3.8995 permil + R(14C) CO3-2 1.43179e-013 12.176 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.11747e-002 -0.49214 permil + R(14C) Calcite 1.44161e-013 12.26 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.281e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7317e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.503e-005 6.484e-005 + [14C] 8.360e-016 8.336e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.182 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.966 -123.965 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 6.476e-040 + H2 3.238e-040 3.243e-040 -39.490 -39.489 0.001 +O(0) 7.913e-014 + O2 3.941e-014 3.947e-014 -13.404 -13.404 0.001 + O[18O] 1.573e-016 1.575e-016 -15.803 -15.803 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.922 -125.921 0.001 +[13C](4) 6.503e-005 + H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 + H[13C][18O]O2- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.884 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.816 -136.815 0.001 +[14C](4) 8.360e-016 + H[14C]O3- 6.753e-016 6.179e-016 -15.171 -15.209 -0.039 + [14C]O2 1.406e-016 1.408e-016 -15.852 -15.851 0.001 + CaH[14C]O3+ 1.427e-017 1.309e-017 -16.846 -16.883 -0.037 + H[14C][18O]O2- 1.347e-018 1.233e-018 -17.871 -17.909 -0.039 + H[14C]O[18O]O- 1.347e-018 1.233e-018 -17.871 -17.909 -0.039 + H[14C]O2[18O]- 1.347e-018 1.233e-018 -17.871 -17.909 -0.039 + Ca[14C]O3 7.818e-019 7.831e-019 -18.107 -18.106 0.001 + [14C]O[18O] 5.846e-019 5.855e-019 -18.233 -18.232 0.001 + [14C]O3-2 4.007e-019 2.809e-019 -18.397 -18.551 -0.154 + CaH[14C]O2[18O]+ 2.846e-020 2.611e-020 -19.546 -19.583 -0.037 + CaH[14C][18O]O2+ 2.846e-020 2.611e-020 -19.546 -19.583 -0.037 + CaH[14C]O[18O]O+ 2.846e-020 2.611e-020 -19.546 -19.583 -0.037 + Ca[14C]O2[18O] 4.680e-021 4.688e-021 -20.330 -20.329 0.001 + H[14C]O[18O]2- 2.688e-021 2.460e-021 -20.571 -20.609 -0.039 + H[14C][18O]2O- 2.688e-021 2.460e-021 -20.571 -20.609 -0.039 + H[14C][18O]O[18O]- 2.688e-021 2.460e-021 -20.571 -20.609 -0.039 + [14C]O2[18O]-2 2.399e-021 1.681e-021 -20.620 -20.774 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 1.576e-016 + O[18O] 1.573e-016 1.575e-016 -15.803 -15.803 0.001 + [18O]2 1.569e-019 1.571e-019 -18.804 -18.804 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.06 -125.92 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.75 -21.25 -1.50 [14C][18O]2 + [14C]H4(g) -133.96 -136.82 -2.86 [14C]H4 + [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 + [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] + [18O]2(g) -16.51 -18.80 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.91 -12.76 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.06 -7.36 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.85 -4.66 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.75 -10.06 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.11 -123.97 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.34 -39.49 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.51 -13.40 -2.89 O2 + O[18O](g) -13.21 -16.10 -2.89 O[18O] + + +Reaction step 51. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 51 2.5500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.31e-002 + Calcite 2.27e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.40e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.86e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.96e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.53e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.56e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 3.20e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.19e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.21e-015 1.43e-017 1.39e-013 + Ca[14C]O2[18O](s) 1.98e-017 8.83e-020 8.57e-016 + Ca[14C]O[18O]2(s) 4.06e-020 1.81e-022 1.76e-018 + Ca[14C][18O]3(s) 2.78e-023 1.24e-025 1.20e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9891 permil + R(13C) 1.11366e-002 -3.8995 permil + R(14C) 1.40692e-013 11.965 pmc + R(18O) H2O(l) 1.99519e-003 -4.9907 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9907 permil + R(13C) CO2(aq) 1.10569e-002 -11.028 permil + R(14C) CO2(aq) 1.38684e-013 11.794 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9907 permil + R(13C) HCO3- 1.11531e-002 -2.4237 permil + R(14C) HCO3- 1.41107e-013 12 pmc + R(18O) CO3-2 1.99519e-003 -4.9907 permil + R(13C) CO3-2 1.11371e-002 -3.8553 permil + R(14C) CO3-2 1.40703e-013 11.966 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.11752e-002 -0.44782 permil + R(14C) Calcite 1.41667e-013 12.048 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2782e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5087e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.503e-005 6.484e-005 + [14C] 8.216e-016 8.192e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.200 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.113 -124.112 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.951e-040 + H2 2.976e-040 2.980e-040 -39.526 -39.526 0.001 +O(0) 9.370e-014 + O2 4.666e-014 4.674e-014 -13.331 -13.330 0.001 + O[18O] 1.862e-016 1.865e-016 -15.730 -15.729 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.069 -126.068 0.001 +[13C](4) 6.503e-005 + H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O[18O]O- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.971 -136.970 0.001 +[14C](4) 8.216e-016 + H[14C]O3- 6.636e-016 6.072e-016 -15.178 -15.217 -0.039 + [14C]O2 1.381e-016 1.384e-016 -15.860 -15.859 0.001 + CaH[14C]O3+ 1.402e-017 1.286e-017 -16.853 -16.891 -0.037 + H[14C][18O]O2- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 + H[14C]O[18O]O- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 + H[14C]O2[18O]- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 + Ca[14C]O3 7.683e-019 7.696e-019 -18.114 -18.114 0.001 + [14C]O[18O] 5.745e-019 5.754e-019 -18.241 -18.240 0.001 + [14C]O3-2 3.938e-019 2.760e-019 -18.405 -18.559 -0.154 + CaH[14C]O2[18O]+ 2.797e-020 2.566e-020 -19.553 -19.591 -0.037 + CaH[14C][18O]O2+ 2.797e-020 2.566e-020 -19.553 -19.591 -0.037 + CaH[14C]O[18O]O+ 2.797e-020 2.566e-020 -19.553 -19.591 -0.037 + Ca[14C]O2[18O] 4.599e-021 4.606e-021 -20.337 -20.337 0.001 + H[14C][18O]2O- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 + H[14C][18O]O[18O]- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 + H[14C]O[18O]2- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 + [14C]O2[18O]-2 2.357e-021 1.652e-021 -20.628 -20.782 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 1.866e-016 + O[18O] 1.862e-016 1.865e-016 -15.730 -15.729 0.001 + [18O]2 1.858e-019 1.861e-019 -18.731 -18.730 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.21 -126.07 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.76 -21.26 -1.50 [14C][18O]2 + [14C]H4(g) -134.11 -136.97 -2.86 [14C]H4 + [14C]O2(g) -14.39 -15.86 -1.47 [14C]O2 + [14C]O[18O](g) -16.77 -18.56 -1.79 [14C]O[18O] + [18O]2(g) -16.44 -18.73 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.92 -12.76 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.07 -7.36 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.86 -4.66 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.75 -10.06 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.25 -124.11 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.38 -39.53 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.44 -13.33 -2.89 O2 + O[18O](g) -13.14 -16.03 -2.89 O[18O] + + +Reaction step 52. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 52 2.6000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.36e-002 + Calcite 2.32e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.43e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.93e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.00e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.59e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.59e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 3.27e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.24e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.22e-015 1.38e-017 1.37e-013 + Ca[14C]O2[18O](s) 1.99e-017 8.53e-020 8.43e-016 + Ca[14C]O[18O]2(s) 4.08e-020 1.75e-022 1.73e-018 + Ca[14C][18O]3(s) 2.79e-023 1.20e-025 1.18e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.989 permil + R(13C) 1.11371e-002 -3.8568 permil + R(14C) 1.38299e-013 11.761 pmc + R(18O) H2O(l) 1.99519e-003 -4.9905 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9905 permil + R(13C) CO2(aq) 1.10574e-002 -10.985 permil + R(14C) CO2(aq) 1.36326e-013 11.593 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9905 permil + R(13C) HCO3- 1.11536e-002 -2.3809 permil + R(14C) HCO3- 1.38708e-013 11.796 pmc + R(18O) CO3-2 1.99519e-003 -4.9905 permil + R(13C) CO3-2 1.11376e-002 -3.8126 permil + R(14C) CO3-2 1.38310e-013 11.762 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.11757e-002 -0.405 permil + R(14C) Calcite 1.39258e-013 11.843 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2555e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6233e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.504e-005 6.485e-005 + [14C] 8.076e-016 8.053e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.229 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.342 -124.341 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.215e-040 + H2 2.607e-040 2.612e-040 -39.584 -39.583 0.001 +O(0) 1.220e-013 + O2 6.077e-014 6.087e-014 -13.216 -13.216 0.001 + O[18O] 2.425e-016 2.429e-016 -15.615 -15.615 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.298 -126.298 0.001 +[13C](4) 6.504e-005 + H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.207 -137.207 0.001 +[14C](4) 8.076e-016 + H[14C]O3- 6.523e-016 5.969e-016 -15.186 -15.224 -0.039 + [14C]O2 1.358e-016 1.360e-016 -15.867 -15.866 0.001 + CaH[14C]O3+ 1.378e-017 1.264e-017 -16.861 -16.898 -0.037 + H[14C][18O]O2- 1.302e-018 1.191e-018 -17.886 -17.924 -0.039 + H[14C]O[18O]O- 1.302e-018 1.191e-018 -17.886 -17.924 -0.039 + H[14C]O2[18O]- 1.302e-018 1.191e-018 -17.886 -17.924 -0.039 + Ca[14C]O3 7.553e-019 7.565e-019 -18.122 -18.121 0.001 + [14C]O[18O] 5.647e-019 5.656e-019 -18.248 -18.247 0.001 + [14C]O3-2 3.871e-019 2.713e-019 -18.412 -18.567 -0.154 + CaH[14C]O2[18O]+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 + CaH[14C][18O]O2+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 + CaH[14C]O[18O]O+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 + Ca[14C]O2[18O] 4.521e-021 4.528e-021 -20.345 -20.344 0.001 + H[14C][18O]O[18O]- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 + H[14C]O[18O]2- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 + H[14C][18O]2O- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 + [14C]O2[18O]-2 2.317e-021 1.624e-021 -20.635 -20.789 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.430e-016 + O[18O] 2.425e-016 2.429e-016 -15.615 -15.615 0.001 + [18O]2 2.419e-019 2.423e-019 -18.616 -18.616 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.44 -126.30 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.76 -21.27 -1.50 [14C][18O]2 + [14C]H4(g) -134.35 -137.21 -2.86 [14C]H4 + [14C]O2(g) -14.40 -15.87 -1.47 [14C]O2 + [14C]O[18O](g) -16.78 -18.57 -1.79 [14C]O[18O] + [18O]2(g) -16.33 -18.62 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.93 -12.77 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.07 -7.37 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.86 -4.67 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.76 -10.07 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.48 -124.34 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.43 -39.58 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.32 -13.22 -2.89 O2 + O[18O](g) -13.02 -15.92 -2.89 O[18O] + + +Reaction step 53. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 53 2.6500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.41e-002 + Calcite 2.36e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.46e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.99e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.04e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.64e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.63e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 3.34e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.29e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.24e-015 1.34e-017 1.35e-013 + Ca[14C]O2[18O](s) 1.99e-017 8.24e-020 8.29e-016 + Ca[14C]O[18O]2(s) 4.09e-020 1.69e-022 1.70e-018 + Ca[14C][18O]3(s) 2.80e-023 1.16e-025 1.16e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9889 permil + R(13C) 1.11375e-002 -3.8156 permil + R(14C) 1.35987e-013 11.565 pmc + R(18O) H2O(l) 1.99519e-003 -4.9904 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.9904 permil + R(13C) CO2(aq) 1.10578e-002 -10.944 permil + R(14C) CO2(aq) 1.34046e-013 11.4 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9904 permil + R(13C) HCO3- 1.11540e-002 -2.3396 permil + R(14C) HCO3- 1.36389e-013 11.599 pmc + R(18O) CO3-2 1.99519e-003 -4.9904 permil + R(13C) CO3-2 1.11380e-002 -3.7714 permil + R(14C) CO3-2 1.35998e-013 11.566 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.11761e-002 -0.36361 permil + R(14C) Calcite 1.36930e-013 11.645 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2486e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7397e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.504e-005 6.485e-005 + [14C] 7.941e-016 7.918e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.221 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.276 -124.275 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 5.418e-040 + H2 2.709e-040 2.713e-040 -39.567 -39.566 0.001 +O(0) 1.130e-013 + O2 5.629e-014 5.639e-014 -13.250 -13.249 0.001 + O[18O] 2.246e-016 2.250e-016 -15.649 -15.648 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.232 -126.231 0.001 +[13C](4) 6.504e-005 + H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.148 -137.148 0.001 +[14C](4) 7.941e-016 + H[14C]O3- 6.414e-016 5.869e-016 -15.193 -15.231 -0.039 + [14C]O2 1.335e-016 1.337e-016 -15.874 -15.874 0.001 + CaH[14C]O3+ 1.355e-017 1.243e-017 -16.868 -16.905 -0.037 + H[14C][18O]O2- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 + H[14C]O[18O]O- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 + H[14C]O2[18O]- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 + Ca[14C]O3 7.426e-019 7.439e-019 -18.129 -18.129 0.001 + [14C]O[18O] 5.553e-019 5.562e-019 -18.256 -18.255 0.001 + [14C]O3-2 3.806e-019 2.668e-019 -18.420 -18.574 -0.154 + CaH[14C]O2[18O]+ 2.703e-020 2.480e-020 -19.568 -19.606 -0.037 + CaH[14C][18O]O2+ 2.703e-020 2.480e-020 -19.568 -19.606 -0.037 + CaH[14C]O[18O]O+ 2.703e-020 2.480e-020 -19.568 -19.606 -0.037 + Ca[14C]O2[18O] 4.445e-021 4.452e-021 -20.352 -20.351 0.001 + H[14C]O[18O]2- 2.553e-021 2.336e-021 -20.593 -20.631 -0.039 + H[14C][18O]2O- 2.553e-021 2.336e-021 -20.593 -20.631 -0.039 + H[14C][18O]O[18O]- 2.553e-021 2.336e-021 -20.593 -20.631 -0.039 + [14C]O2[18O]-2 2.278e-021 1.597e-021 -20.642 -20.797 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.251e-016 + O[18O] 2.246e-016 2.250e-016 -15.649 -15.648 0.001 + [18O]2 2.241e-019 2.245e-019 -18.650 -18.649 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.37 -126.23 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.77 -21.27 -1.50 [14C][18O]2 + [14C]H4(g) -134.29 -137.15 -2.86 [14C]H4 + [14C]O2(g) -14.41 -15.87 -1.47 [14C]O2 + [14C]O[18O](g) -16.79 -18.57 -1.79 [14C]O[18O] + [18O]2(g) -16.36 -18.65 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.93 -12.78 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.08 -7.38 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.87 -4.68 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.77 -10.08 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.41 -124.27 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.42 -39.57 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.36 -13.25 -2.89 O2 + O[18O](g) -13.06 -15.95 -2.89 O[18O] + + +Reaction step 54. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 54 2.7000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.46e-002 + Calcite 2.41e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.49e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.05e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.09e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.70e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.66e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 3.41e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.33e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.25e-015 1.29e-017 1.32e-013 + Ca[14C]O2[18O](s) 2.00e-017 7.97e-020 8.15e-016 + Ca[14C]O[18O]2(s) 4.11e-020 1.64e-022 1.67e-018 + Ca[14C][18O]3(s) 2.81e-023 1.12e-025 1.14e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9887 permil + R(13C) 1.11380e-002 -3.7757 permil + R(14C) 1.33751e-013 11.374 pmc + R(18O) H2O(l) 1.99519e-003 -4.9903 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.9903 permil + R(13C) CO2(aq) 1.10583e-002 -10.905 permil + R(14C) CO2(aq) 1.31842e-013 11.212 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9903 permil + R(13C) HCO3- 1.11545e-002 -2.2997 permil + R(14C) HCO3- 1.34146e-013 11.408 pmc + R(18O) CO3-2 1.99519e-003 -4.9903 permil + R(13C) CO3-2 1.11385e-002 -3.7315 permil + R(14C) CO3-2 1.33761e-013 11.375 pmc + R(18O) Calcite 2.05264e-003 23.656 permil + R(13C) Calcite 1.11766e-002 -0.32359 permil + R(14C) Calcite 1.34678e-013 11.453 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2802e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7174e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.504e-005 6.485e-005 + [14C] 7.811e-016 7.788e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.242 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.446 -124.445 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.912e-040 + H2 2.456e-040 2.460e-040 -39.610 -39.609 0.001 +O(0) 1.375e-013 + O2 6.850e-014 6.861e-014 -13.164 -13.164 0.001 + O[18O] 2.733e-016 2.738e-016 -15.563 -15.563 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.402 -126.402 0.001 +[13C](4) 6.504e-005 + H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.326 -137.325 0.001 +[14C](4) 7.811e-016 + H[14C]O3- 6.309e-016 5.772e-016 -15.200 -15.239 -0.039 + [14C]O2 1.313e-016 1.315e-016 -15.882 -15.881 0.001 + CaH[14C]O3+ 1.333e-017 1.223e-017 -16.875 -16.913 -0.037 + H[14C][18O]O2- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 + H[14C]O[18O]O- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 + H[14C]O2[18O]- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 + Ca[14C]O3 7.304e-019 7.316e-019 -18.136 -18.136 0.001 + [14C]O[18O] 5.461e-019 5.470e-019 -18.263 -18.262 0.001 + [14C]O3-2 3.744e-019 2.624e-019 -18.427 -18.581 -0.154 + CaH[14C]O2[18O]+ 2.659e-020 2.439e-020 -19.575 -19.613 -0.037 + CaH[14C][18O]O2+ 2.659e-020 2.439e-020 -19.575 -19.613 -0.037 + CaH[14C]O[18O]O+ 2.659e-020 2.439e-020 -19.575 -19.613 -0.037 + Ca[14C]O2[18O] 4.372e-021 4.379e-021 -20.359 -20.359 0.001 + H[14C][18O]2O- 2.511e-021 2.298e-021 -20.600 -20.639 -0.039 + H[14C][18O]O[18O]- 2.511e-021 2.298e-021 -20.600 -20.639 -0.039 + H[14C]O[18O]2- 2.511e-021 2.298e-021 -20.600 -20.639 -0.039 + [14C]O2[18O]-2 2.241e-021 1.571e-021 -20.650 -20.804 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 2.739e-016 + O[18O] 2.733e-016 2.738e-016 -15.563 -15.563 0.001 + [18O]2 2.727e-019 2.731e-019 -18.564 -18.564 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 + [14C]H4(g) -134.47 -137.33 -2.86 [14C]H4 + [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 + [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.09 -7.39 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.59 -124.45 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.46 -39.61 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.27 -13.16 -2.89 O2 + O[18O](g) -12.97 -15.86 -2.89 O[18O] + + +Reaction step 55. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 55 2.7500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.51e-002 + Calcite 2.46e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.52e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.11e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.13e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.75e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.70e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 3.48e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.38e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.26e-015 1.25e-017 1.30e-013 + Ca[14C]O2[18O](s) 2.01e-017 7.71e-020 8.02e-016 + Ca[14C]O[18O]2(s) 4.12e-020 1.58e-022 1.65e-018 + Ca[14C][18O]3(s) 2.82e-023 1.08e-025 1.13e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9886 permil + R(13C) 1.11384e-002 -3.7371 permil + R(14C) 1.31587e-013 11.19 pmc + R(18O) H2O(l) 1.99519e-003 -4.9901 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.9901 permil + R(13C) CO2(aq) 1.10587e-002 -10.866 permil + R(14C) CO2(aq) 1.29709e-013 11.031 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9901 permil + R(13C) HCO3- 1.11549e-002 -2.261 permil + R(14C) HCO3- 1.31975e-013 11.223 pmc + R(18O) CO3-2 1.99519e-003 -4.9901 permil + R(13C) CO3-2 1.11389e-002 -3.6929 permil + R(14C) CO3-2 1.31597e-013 11.191 pmc + R(18O) Calcite 2.05264e-003 23.656 permil + R(13C) Calcite 1.11770e-002 -0.28486 permil + R(14C) Calcite 1.32499e-013 11.268 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2625e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7846e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.504e-005 6.485e-005 + [14C] 7.684e-016 7.662e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.258 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.572 -124.571 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.569e-040 + H2 2.285e-040 2.288e-040 -39.641 -39.640 0.001 +O(0) 1.589e-013 + O2 7.915e-014 7.928e-014 -13.102 -13.101 0.001 + O[18O] 3.158e-016 3.164e-016 -15.501 -15.500 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.528 -126.527 0.001 +[13C](4) 6.504e-005 + H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.661 -0.154 + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.459 -137.458 0.001 +[14C](4) 7.684e-016 + H[14C]O3- 6.207e-016 5.679e-016 -15.207 -15.246 -0.039 + [14C]O2 1.292e-016 1.294e-016 -15.889 -15.888 0.001 + CaH[14C]O3+ 1.311e-017 1.203e-017 -16.882 -16.920 -0.037 + H[14C][18O]O2- 1.238e-018 1.133e-018 -17.907 -17.946 -0.039 + H[14C]O[18O]O- 1.238e-018 1.133e-018 -17.907 -17.946 -0.039 + H[14C]O2[18O]- 1.238e-018 1.133e-018 -17.907 -17.946 -0.039 + Ca[14C]O3 7.186e-019 7.198e-019 -18.144 -18.143 0.001 + [14C]O[18O] 5.373e-019 5.382e-019 -18.270 -18.269 0.001 + [14C]O3-2 3.683e-019 2.582e-019 -18.434 -18.588 -0.154 + CaH[14C]O2[18O]+ 2.616e-020 2.400e-020 -19.582 -19.620 -0.037 + CaH[14C][18O]O2+ 2.616e-020 2.400e-020 -19.582 -19.620 -0.037 + CaH[14C]O[18O]O+ 2.616e-020 2.400e-020 -19.582 -19.620 -0.037 + Ca[14C]O2[18O] 4.301e-021 4.308e-021 -20.366 -20.366 0.001 + H[14C][18O]O[18O]- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 + H[14C]O[18O]2- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 + H[14C][18O]2O- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 + [14C]O2[18O]-2 2.205e-021 1.545e-021 -20.657 -20.811 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 3.165e-016 + O[18O] 3.158e-016 3.164e-016 -15.501 -15.500 0.001 + [18O]2 3.151e-019 3.156e-019 -18.502 -18.501 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.67 -126.53 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.78 -21.29 -1.50 [14C][18O]2 + [14C]H4(g) -134.60 -137.46 -2.86 [14C]H4 + [14C]O2(g) -14.42 -15.89 -1.47 [14C]O2 + [14C]O[18O](g) -16.80 -18.59 -1.79 [14C]O[18O] + [18O]2(g) -16.21 -18.50 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.95 -12.79 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.10 -7.39 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.89 -4.69 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.71 -124.57 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.49 -39.64 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.21 -13.10 -2.89 O2 + O[18O](g) -12.91 -15.80 -2.89 O[18O] + + +Reaction step 56. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 56 2.8000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.56e-002 + Calcite 2.51e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.55e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.18e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.17e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.81e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.73e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 3.55e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.43e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.28e-015 1.21e-017 1.28e-013 + Ca[14C]O2[18O](s) 2.02e-017 7.47e-020 7.89e-016 + Ca[14C]O[18O]2(s) 4.14e-020 1.53e-022 1.62e-018 + Ca[14C][18O]3(s) 2.83e-023 1.05e-025 1.11e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9885 permil + R(13C) 1.11388e-002 -3.6997 permil + R(14C) 1.29492e-013 11.012 pmc + R(18O) H2O(l) 1.99519e-003 -4.99 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.99 permil + R(13C) CO2(aq) 1.10591e-002 -10.829 permil + R(14C) CO2(aq) 1.27644e-013 10.855 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.99 permil + R(13C) HCO3- 1.11553e-002 -2.2236 permil + R(14C) HCO3- 1.29874e-013 11.045 pmc + R(18O) CO3-2 1.99519e-003 -4.99 permil + R(13C) CO3-2 1.11393e-002 -3.6555 permil + R(14C) CO3-2 1.29502e-013 11.013 pmc + R(18O) Calcite 2.05264e-003 23.656 permil + R(13C) Calcite 1.11774e-002 -0.24736 permil + R(14C) Calcite 1.30389e-013 11.089 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2623e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5441e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.505e-005 6.486e-005 + [14C] 7.562e-016 7.540e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.261 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.600 -124.600 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.494e-040 + H2 2.247e-040 2.251e-040 -39.648 -39.648 0.001 +O(0) 1.643e-013 + O2 8.184e-014 8.197e-014 -13.087 -13.086 0.001 + O[18O] 3.266e-016 3.271e-016 -15.486 -15.485 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.557 -126.556 0.001 +[13C](4) 6.505e-005 + H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.661 -0.154 + CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.494 -137.494 0.001 +[14C](4) 7.562e-016 + H[14C]O3- 6.108e-016 5.589e-016 -15.214 -15.253 -0.039 + [14C]O2 1.271e-016 1.274e-016 -15.896 -15.895 0.001 + CaH[14C]O3+ 1.290e-017 1.184e-017 -16.889 -16.927 -0.037 + H[14C][18O]O2- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 + H[14C]O[18O]O- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 + H[14C]O2[18O]- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 + Ca[14C]O3 7.072e-019 7.083e-019 -18.150 -18.150 0.001 + [14C]O[18O] 5.287e-019 5.296e-019 -18.277 -18.276 0.001 + [14C]O3-2 3.624e-019 2.540e-019 -18.441 -18.595 -0.154 + CaH[14C]O2[18O]+ 2.574e-020 2.362e-020 -19.589 -19.627 -0.037 + CaH[14C][18O]O2+ 2.574e-020 2.362e-020 -19.589 -19.627 -0.037 + CaH[14C]O[18O]O+ 2.574e-020 2.362e-020 -19.589 -19.627 -0.037 + Ca[14C]O2[18O] 4.233e-021 4.240e-021 -20.373 -20.373 0.001 + H[14C]O[18O]2- 2.431e-021 2.225e-021 -20.614 -20.653 -0.039 + H[14C][18O]2O- 2.431e-021 2.225e-021 -20.614 -20.653 -0.039 + H[14C][18O]O[18O]- 2.431e-021 2.225e-021 -20.614 -20.653 -0.039 + [14C]O2[18O]-2 2.169e-021 1.521e-021 -20.664 -20.818 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 3.272e-016 + O[18O] 3.266e-016 3.271e-016 -15.486 -15.485 0.001 + [18O]2 3.258e-019 3.263e-019 -18.487 -18.486 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.70 -126.56 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.79 -21.30 -1.50 [14C][18O]2 + [14C]H4(g) -134.63 -137.49 -2.86 [14C]H4 + [14C]O2(g) -14.43 -15.89 -1.47 [14C]O2 + [14C]O[18O](g) -16.81 -18.59 -1.79 [14C]O[18O] + [18O]2(g) -16.20 -18.49 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.96 -12.80 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.10 -7.40 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.89 -4.70 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.79 -10.10 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.74 -124.60 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.50 -39.65 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.19 -13.09 -2.89 O2 + O[18O](g) -12.89 -15.79 -2.89 O[18O] + + +Reaction step 57. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 57 2.8500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.61e-002 + Calcite 2.56e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.58e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.24e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.21e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.86e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.76e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 3.62e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.48e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.29e-015 1.17e-017 1.26e-013 + Ca[14C]O2[18O](s) 2.02e-017 7.23e-020 7.77e-016 + Ca[14C]O[18O]2(s) 4.15e-020 1.48e-022 1.59e-018 + Ca[14C][18O]3(s) 2.84e-023 1.02e-025 1.09e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9883 permil + R(13C) 1.11392e-002 -3.6635 permil + R(14C) 1.27462e-013 10.84 pmc + R(18O) H2O(l) 1.99519e-003 -4.9898 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.9898 permil + R(13C) CO2(aq) 1.10595e-002 -10.793 permil + R(14C) CO2(aq) 1.25643e-013 10.685 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9898 permil + R(13C) HCO3- 1.11557e-002 -2.1874 permil + R(14C) HCO3- 1.27839e-013 10.872 pmc + R(18O) CO3-2 1.99519e-003 -4.9898 permil + R(13C) CO3-2 1.11397e-002 -3.6193 permil + R(14C) CO3-2 1.27472e-013 10.841 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.11778e-002 -0.21104 permil + R(14C) Calcite 1.28346e-013 10.915 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8402e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.505e-005 6.486e-005 + [14C] 7.443e-016 7.422e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.260 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.587 -124.586 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.529e-040 + H2 2.265e-040 2.268e-040 -39.645 -39.644 0.001 +O(0) 1.618e-013 + O2 8.055e-014 8.069e-014 -13.094 -13.093 0.001 + O[18O] 3.214e-016 3.220e-016 -15.493 -15.492 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.543 -126.542 0.001 +[13C](4) 6.505e-005 + H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.488 -137.487 0.001 +[14C](4) 7.443e-016 + H[14C]O3- 6.012e-016 5.501e-016 -15.221 -15.260 -0.039 + [14C]O2 1.252e-016 1.254e-016 -15.903 -15.902 0.001 + CaH[14C]O3+ 1.270e-017 1.165e-017 -16.896 -16.934 -0.037 + H[14C][18O]O2- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 + H[14C]O[18O]O- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 + H[14C]O2[18O]- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 + Ca[14C]O3 6.961e-019 6.972e-019 -18.157 -18.157 0.001 + [14C]O[18O] 5.204e-019 5.213e-019 -18.284 -18.283 0.001 + [14C]O3-2 3.568e-019 2.501e-019 -18.448 -18.602 -0.154 + CaH[14C]O2[18O]+ 2.534e-020 2.325e-020 -19.596 -19.634 -0.037 + CaH[14C][18O]O2+ 2.534e-020 2.325e-020 -19.596 -19.634 -0.037 + CaH[14C]O[18O]O+ 2.534e-020 2.325e-020 -19.596 -19.634 -0.037 + Ca[14C]O2[18O] 4.166e-021 4.173e-021 -20.380 -20.380 0.001 + H[14C][18O]2O- 2.393e-021 2.190e-021 -20.621 -20.660 -0.039 + H[14C][18O]O[18O]- 2.393e-021 2.190e-021 -20.621 -20.660 -0.039 + H[14C]O[18O]2- 2.393e-021 2.190e-021 -20.621 -20.660 -0.039 + [14C]O2[18O]-2 2.135e-021 1.497e-021 -20.671 -20.825 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 3.221e-016 + O[18O] 3.214e-016 3.220e-016 -15.493 -15.492 0.001 + [18O]2 3.207e-019 3.212e-019 -18.494 -18.493 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.68 -126.54 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.80 -21.30 -1.50 [14C][18O]2 + [14C]H4(g) -134.63 -137.49 -2.86 [14C]H4 + [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 + [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] + [18O]2(g) -16.20 -18.49 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.96 -12.81 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.11 -7.41 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.90 -4.71 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.80 -10.11 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.73 -124.59 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.49 -39.64 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.20 -13.09 -2.89 O2 + O[18O](g) -12.90 -15.79 -2.89 O[18O] + + +Reaction step 58. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 58 2.9000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.66e-002 + Calcite 2.61e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.61e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.30e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.26e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.92e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.80e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 3.69e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.52e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.30e-015 1.14e-017 1.24e-013 + Ca[14C]O2[18O](s) 2.03e-017 7.01e-020 7.65e-016 + Ca[14C]O[18O]2(s) 4.17e-020 1.44e-022 1.57e-018 + Ca[14C][18O]3(s) 2.85e-023 9.84e-026 1.07e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9882 permil + R(13C) 1.11396e-002 -3.6284 permil + R(14C) 1.25495e-013 10.672 pmc + R(18O) H2O(l) 1.99519e-003 -4.9897 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.9897 permil + R(13C) CO2(aq) 1.10599e-002 -10.758 permil + R(14C) CO2(aq) 1.23704e-013 10.52 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9897 permil + R(13C) HCO3- 1.11561e-002 -2.1522 permil + R(14C) HCO3- 1.25866e-013 10.704 pmc + R(18O) CO3-2 1.99519e-003 -4.9897 permil + R(13C) CO3-2 1.11401e-002 -3.5842 permil + R(14C) CO3-2 1.25505e-013 10.673 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.11782e-002 -0.17583 permil + R(14C) Calcite 1.26365e-013 10.746 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2484e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5958e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.505e-005 6.486e-005 + [14C] 7.328e-016 7.307e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.280 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.750 -124.749 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 4.124e-040 + H2 2.062e-040 2.065e-040 -39.686 -39.685 0.001 +O(0) 1.951e-013 + O2 9.718e-014 9.734e-014 -13.012 -13.012 0.001 + O[18O] 3.878e-016 3.884e-016 -15.411 -15.411 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.706 -126.705 0.001 +[13C](4) 6.505e-005 + H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.657 -137.657 0.001 +[14C](4) 7.328e-016 + H[14C]O3- 5.919e-016 5.416e-016 -15.228 -15.266 -0.039 + [14C]O2 1.232e-016 1.234e-016 -15.909 -15.909 0.001 + CaH[14C]O3+ 1.250e-017 1.147e-017 -16.903 -16.940 -0.037 + H[14C][18O]O2- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 + H[14C]O[18O]O- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 + H[14C]O2[18O]- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 + Ca[14C]O3 6.853e-019 6.865e-019 -18.164 -18.163 0.001 + [14C]O[18O] 5.124e-019 5.133e-019 -18.290 -18.290 0.001 + [14C]O3-2 3.513e-019 2.462e-019 -18.454 -18.609 -0.154 + CaH[14C]O2[18O]+ 2.495e-020 2.289e-020 -19.603 -19.640 -0.037 + CaH[14C][18O]O2+ 2.495e-020 2.289e-020 -19.603 -19.640 -0.037 + CaH[14C]O[18O]O+ 2.495e-020 2.289e-020 -19.603 -19.640 -0.037 + Ca[14C]O2[18O] 4.102e-021 4.109e-021 -20.387 -20.386 0.001 + H[14C][18O]O[18O]- 2.356e-021 2.156e-021 -20.628 -20.666 -0.039 + H[14C]O[18O]2- 2.356e-021 2.156e-021 -20.628 -20.666 -0.039 + H[14C][18O]2O- 2.356e-021 2.156e-021 -20.628 -20.666 -0.039 + [14C]O2[18O]-2 2.102e-021 1.474e-021 -20.677 -20.832 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 3.885e-016 + O[18O] 3.878e-016 3.884e-016 -15.411 -15.411 0.001 + [18O]2 3.868e-019 3.875e-019 -18.412 -18.412 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.85 -126.71 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.81 -21.31 -1.50 [14C][18O]2 + [14C]H4(g) -134.80 -137.66 -2.86 [14C]H4 + [14C]O2(g) -14.44 -15.91 -1.47 [14C]O2 + [14C]O[18O](g) -16.82 -18.61 -1.79 [14C]O[18O] + [18O]2(g) -16.12 -18.41 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.97 -12.81 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.12 -7.41 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.91 -4.71 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.80 -10.11 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.89 -124.75 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.54 -39.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.12 -13.01 -2.89 O2 + O[18O](g) -12.82 -15.71 -2.89 O[18O] + + +Reaction step 59. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 59 2.9500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.71e-002 + Calcite 2.66e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.64e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.36e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.30e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.97e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.83e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 3.76e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.57e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.31e-015 1.10e-017 1.22e-013 + Ca[14C]O2[18O](s) 2.04e-017 6.80e-020 7.53e-016 + Ca[14C]O[18O]2(s) 4.18e-020 1.40e-022 1.55e-018 + Ca[14C][18O]3(s) 2.86e-023 9.55e-026 1.06e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.988 permil + R(13C) 1.11400e-002 -3.5944 permil + R(14C) 1.23588e-013 10.51 pmc + R(18O) H2O(l) 1.99519e-003 -4.9896 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.9896 permil + R(13C) CO2(aq) 1.10603e-002 -10.725 permil + R(14C) CO2(aq) 1.21825e-013 10.36 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9896 permil + R(13C) HCO3- 1.11565e-002 -2.1182 permil + R(14C) HCO3- 1.23954e-013 10.541 pmc + R(18O) CO3-2 1.99519e-003 -4.9896 permil + R(13C) CO3-2 1.11405e-002 -3.5502 permil + R(14C) CO3-2 1.23598e-013 10.511 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.11786e-002 -0.1417 permil + R(14C) Calcite 1.24445e-013 10.583 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2353e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5213e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.505e-005 6.486e-005 + [14C] 7.217e-016 7.196e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.287 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.810 -124.809 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.984e-040 + H2 1.992e-040 1.995e-040 -39.701 -39.700 0.001 +O(0) 2.091e-013 + O2 1.041e-013 1.043e-013 -12.982 -12.982 0.001 + O[18O] 4.155e-016 4.162e-016 -15.381 -15.381 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.766 -126.765 0.001 +[13C](4) 6.505e-005 + H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.724 -137.723 0.001 +[14C](4) 7.217e-016 + H[14C]O3- 5.829e-016 5.334e-016 -15.234 -15.273 -0.039 + [14C]O2 1.214e-016 1.216e-016 -15.916 -15.915 0.001 + CaH[14C]O3+ 1.231e-017 1.130e-017 -16.910 -16.947 -0.037 + H[14C][18O]O2- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 + H[14C]O[18O]O- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 + H[14C]O2[18O]- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 + Ca[14C]O3 6.749e-019 6.760e-019 -18.171 -18.170 0.001 + [14C]O[18O] 5.046e-019 5.055e-019 -18.297 -18.296 0.001 + [14C]O3-2 3.459e-019 2.425e-019 -18.461 -18.615 -0.154 + CaH[14C]O2[18O]+ 2.457e-020 2.254e-020 -19.610 -19.647 -0.037 + CaH[14C][18O]O2+ 2.457e-020 2.254e-020 -19.610 -19.647 -0.037 + CaH[14C]O[18O]O+ 2.457e-020 2.254e-020 -19.610 -19.647 -0.037 + Ca[14C]O2[18O] 4.040e-021 4.046e-021 -20.394 -20.393 0.001 + H[14C]O[18O]2- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 + H[14C][18O]2O- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 + H[14C][18O]O[18O]- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 + [14C]O2[18O]-2 2.071e-021 1.451e-021 -20.684 -20.838 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 4.164e-016 + O[18O] 4.155e-016 4.162e-016 -15.381 -15.381 0.001 + [18O]2 4.145e-019 4.152e-019 -18.382 -18.382 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.91 -126.77 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 + [14C]H4(g) -134.86 -137.72 -2.86 [14C]H4 + [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 + [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] + [18O]2(g) -16.09 -18.38 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.12 -7.42 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.95 -124.81 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.55 -39.70 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.09 -12.98 -2.89 O2 + O[18O](g) -12.79 -15.68 -2.89 O[18O] + + +Reaction step 60. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 60 3.0000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.76e-002 + Calcite 2.71e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.67e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.42e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.34e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.03e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.86e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 3.83e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.62e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.32e-015 1.07e-017 1.20e-013 + Ca[14C]O2[18O](s) 2.04e-017 6.59e-020 7.42e-016 + Ca[14C]O[18O]2(s) 4.20e-020 1.35e-022 1.52e-018 + Ca[14C][18O]3(s) 2.87e-023 9.26e-026 1.04e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9879 permil + R(13C) 1.11404e-002 -3.5614 permil + R(14C) 1.21739e-013 10.353 pmc + R(18O) H2O(l) 1.99520e-003 -4.9894 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99520e-003 -4.9894 permil + R(13C) CO2(aq) 1.10607e-002 -10.692 permil + R(14C) CO2(aq) 1.20001e-013 10.205 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9894 permil + R(13C) HCO3- 1.11569e-002 -2.0851 permil + R(14C) HCO3- 1.22098e-013 10.383 pmc + R(18O) CO3-2 1.99520e-003 -4.9894 permil + R(13C) CO3-2 1.11409e-002 -3.5172 permil + R(14C) CO3-2 1.21748e-013 10.354 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.11790e-002 -0.10858 permil + R(14C) Calcite 1.22582e-013 10.425 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2736e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6476e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.506e-005 6.487e-005 + [14C] 7.109e-016 7.088e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.289 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.824 -124.824 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.951e-040 + H2 1.975e-040 1.979e-040 -39.704 -39.704 0.001 +O(0) 2.126e-013 + O2 1.059e-013 1.061e-013 -12.975 -12.974 0.001 + O[18O] 4.225e-016 4.232e-016 -15.374 -15.373 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.780 -126.780 0.001 +[13C](4) 6.506e-005 + H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.118e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.745 -137.744 0.001 +[14C](4) 7.109e-016 + H[14C]O3- 5.742e-016 5.254e-016 -15.241 -15.280 -0.039 + [14C]O2 1.195e-016 1.197e-016 -15.922 -15.922 0.001 + CaH[14C]O3+ 1.213e-017 1.113e-017 -16.916 -16.954 -0.037 + H[14C][18O]O2- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 + H[14C]O[18O]O- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 + H[14C]O2[18O]- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 + Ca[14C]O3 6.648e-019 6.659e-019 -18.177 -18.177 0.001 + [14C]O[18O] 4.971e-019 4.979e-019 -18.304 -18.303 0.001 + [14C]O3-2 3.407e-019 2.388e-019 -18.468 -18.622 -0.154 + CaH[14C]O2[18O]+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 + CaH[14C][18O]O2+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 + CaH[14C]O[18O]O+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 + Ca[14C]O2[18O] 3.979e-021 3.986e-021 -20.400 -20.399 0.001 + H[14C][18O]2O- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 + H[14C][18O]O[18O]- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 + H[14C]O[18O]2- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 + [14C]O2[18O]-2 2.040e-021 1.430e-021 -20.690 -20.845 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 4.234e-016 + O[18O] 4.225e-016 4.232e-016 -15.374 -15.373 0.001 + [18O]2 4.215e-019 4.222e-019 -18.375 -18.374 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.92 -126.78 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.82 -21.32 -1.50 [14C][18O]2 + [14C]H4(g) -134.88 -137.74 -2.86 [14C]H4 + [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 + [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] + [18O]2(g) -16.08 -18.37 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.98 -12.83 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.13 -7.43 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.92 -4.73 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.82 -10.13 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.96 -124.82 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.55 -39.70 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.08 -12.97 -2.89 O2 + O[18O](g) -12.78 -15.67 -2.89 O[18O] + + +Reaction step 61. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 61 3.0500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.81e-002 + Calcite 2.76e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.70e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.49e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.38e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.08e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.90e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 3.90e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.67e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.33e-015 1.04e-017 1.19e-013 + Ca[14C]O2[18O](s) 2.05e-017 6.40e-020 7.31e-016 + Ca[14C]O[18O]2(s) 4.21e-020 1.31e-022 1.50e-018 + Ca[14C][18O]3(s) 2.88e-023 8.99e-026 1.03e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9878 permil + R(13C) 1.11407e-002 -3.5294 permil + R(14C) 1.19943e-013 10.2 pmc + R(18O) H2O(l) 1.99520e-003 -4.9893 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(18O) O2(aq) 1.99520e-003 -4.9893 permil + R(13C) CO2(aq) 1.10610e-002 -10.66 permil + R(14C) CO2(aq) 1.18231e-013 10.055 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9893 permil + R(13C) HCO3- 1.11572e-002 -2.053 permil + R(14C) HCO3- 1.20298e-013 10.23 pmc + R(18O) CO3-2 1.99520e-003 -4.9893 permil + R(13C) CO3-2 1.11412e-002 -3.4852 permil + R(14C) CO3-2 1.19953e-013 10.201 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.11793e-002 -0.076447 permil + R(14C) Calcite 1.20775e-013 10.271 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2664e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5887e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.506e-005 6.487e-005 + [14C] 7.004e-016 6.984e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.291 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.835 -124.834 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.927e-040 + H2 1.963e-040 1.967e-040 -39.707 -39.706 0.001 +O(0) 2.152e-013 + O2 1.072e-013 1.074e-013 -12.970 -12.969 0.001 + O[18O] 4.277e-016 4.284e-016 -15.369 -15.368 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.791 -126.790 0.001 +[13C](4) 6.506e-005 + H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.118e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.762 -137.761 0.001 +[14C](4) 7.004e-016 + H[14C]O3- 5.657e-016 5.176e-016 -15.247 -15.286 -0.039 + [14C]O2 1.178e-016 1.180e-016 -15.929 -15.928 0.001 + CaH[14C]O3+ 1.195e-017 1.096e-017 -16.923 -16.960 -0.037 + H[14C][18O]O2- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 + H[14C]O[18O]O- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 + H[14C]O2[18O]- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 + Ca[14C]O3 6.550e-019 6.561e-019 -18.184 -18.183 0.001 + [14C]O[18O] 4.897e-019 4.905e-019 -18.310 -18.309 0.001 + [14C]O3-2 3.357e-019 2.353e-019 -18.474 -18.628 -0.154 + CaH[14C]O2[18O]+ 2.384e-020 2.188e-020 -19.623 -19.660 -0.037 + CaH[14C][18O]O2+ 2.384e-020 2.188e-020 -19.623 -19.660 -0.037 + CaH[14C]O[18O]O+ 2.384e-020 2.188e-020 -19.623 -19.660 -0.037 + Ca[14C]O2[18O] 3.921e-021 3.927e-021 -20.407 -20.406 0.001 + H[14C][18O]O[18O]- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 + H[14C]O[18O]2- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 + H[14C][18O]2O- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 + [14C]O2[18O]-2 2.009e-021 1.408e-021 -20.697 -20.851 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 4.285e-016 + O[18O] 4.277e-016 4.284e-016 -15.369 -15.368 0.001 + [18O]2 4.266e-019 4.273e-019 -18.370 -18.369 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.93 -126.79 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.82 -21.33 -1.50 [14C][18O]2 + [14C]H4(g) -134.90 -137.76 -2.86 [14C]H4 + [14C]O2(g) -14.46 -15.93 -1.47 [14C]O2 + [14C]O[18O](g) -16.84 -18.63 -1.79 [14C]O[18O] + [18O]2(g) -16.08 -18.37 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.99 -12.83 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.14 -7.43 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.93 -4.73 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.82 -10.13 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.97 -124.83 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.56 -39.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.08 -12.97 -2.89 O2 + O[18O](g) -12.78 -15.67 -2.89 O[18O] + + +Reaction step 62. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 62 3.1000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.86e-002 + Calcite 2.81e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.73e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.55e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.43e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.14e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.93e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 3.97e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.71e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.34e-015 1.01e-017 1.17e-013 + Ca[14C]O2[18O](s) 2.06e-017 6.21e-020 7.20e-016 + Ca[14C]O[18O]2(s) 4.22e-020 1.28e-022 1.48e-018 + Ca[14C][18O]3(s) 2.89e-023 8.73e-026 1.01e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9876 permil + R(13C) 1.11411e-002 -3.4983 permil + R(14C) 1.18200e-013 10.052 pmc + R(18O) H2O(l) 1.99520e-003 -4.9891 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(18O) O2(aq) 1.99520e-003 -4.9891 permil + R(13C) CO2(aq) 1.10614e-002 -10.629 permil + R(14C) CO2(aq) 1.16513e-013 9.9085 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9891 permil + R(13C) HCO3- 1.11576e-002 -2.0219 permil + R(14C) HCO3- 1.18549e-013 10.082 pmc + R(18O) CO3-2 1.99520e-003 -4.9891 permil + R(13C) CO3-2 1.11416e-002 -3.4541 permil + R(14C) CO3-2 1.18209e-013 10.053 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.11797e-002 -0.045243 permil + R(14C) Calcite 1.19019e-013 10.122 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2475e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6578e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.506e-005 6.487e-005 + [14C] 6.902e-016 6.882e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.309 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.983 -124.982 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.606e-040 + H2 1.803e-040 1.806e-040 -39.744 -39.743 0.001 +O(0) 2.552e-013 + O2 1.271e-013 1.273e-013 -12.896 -12.895 0.001 + O[18O] 5.072e-016 5.080e-016 -15.295 -15.294 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.939 -126.938 0.001 +[13C](4) 6.506e-005 + H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.118e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.917 -137.916 0.001 +[14C](4) 6.902e-016 + H[14C]O3- 5.575e-016 5.101e-016 -15.254 -15.292 -0.039 + [14C]O2 1.161e-016 1.163e-016 -15.935 -15.935 0.001 + CaH[14C]O3+ 1.178e-017 1.080e-017 -16.929 -16.966 -0.037 + H[14C][18O]O2- 1.112e-018 1.018e-018 -17.954 -17.992 -0.039 + H[14C]O[18O]O- 1.112e-018 1.018e-018 -17.954 -17.992 -0.039 + H[14C]O2[18O]- 1.112e-018 1.018e-018 -17.954 -17.992 -0.039 + Ca[14C]O3 6.455e-019 6.466e-019 -18.190 -18.189 0.001 + [14C]O[18O] 4.826e-019 4.834e-019 -18.316 -18.316 0.001 + [14C]O3-2 3.308e-019 2.319e-019 -18.480 -18.635 -0.154 + CaH[14C]O2[18O]+ 2.350e-020 2.156e-020 -19.629 -19.666 -0.037 + CaH[14C][18O]O2+ 2.350e-020 2.156e-020 -19.629 -19.666 -0.037 + CaH[14C]O[18O]O+ 2.350e-020 2.156e-020 -19.629 -19.666 -0.037 + Ca[14C]O2[18O] 3.864e-021 3.870e-021 -20.413 -20.412 0.001 + H[14C]O[18O]2- 2.219e-021 2.031e-021 -20.654 -20.692 -0.039 + H[14C][18O]2O- 2.219e-021 2.031e-021 -20.654 -20.692 -0.039 + H[14C][18O]O[18O]- 2.219e-021 2.031e-021 -20.654 -20.692 -0.039 + [14C]O2[18O]-2 1.980e-021 1.388e-021 -20.703 -20.858 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 5.082e-016 + O[18O] 5.072e-016 5.080e-016 -15.295 -15.294 0.001 + [18O]2 5.060e-019 5.068e-019 -18.296 -18.295 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.08 -126.94 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.83 -21.33 -1.50 [14C][18O]2 + [14C]H4(g) -135.06 -137.92 -2.86 [14C]H4 + [14C]O2(g) -14.47 -15.93 -1.47 [14C]O2 + [14C]O[18O](g) -16.85 -18.63 -1.79 [14C]O[18O] + [18O]2(g) -16.00 -18.30 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.99 -12.84 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.14 -7.44 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.93 -4.74 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.83 -10.14 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.12 -124.98 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.59 -39.74 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.00 -12.90 -2.89 O2 + O[18O](g) -12.70 -15.60 -2.89 O[18O] + + +Reaction step 63. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 63 3.1500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.91e-002 + Calcite 2.86e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.76e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.61e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.47e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.19e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.97e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.04e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.76e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.35e-015 9.80e-018 1.15e-013 + Ca[14C]O2[18O](s) 2.06e-017 6.03e-020 7.10e-016 + Ca[14C]O[18O]2(s) 4.23e-020 1.24e-022 1.46e-018 + Ca[14C][18O]3(s) 2.90e-023 8.48e-026 9.97e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9875 permil + R(13C) 1.11414e-002 -3.4681 permil + R(14C) 1.16507e-013 9.908 pmc + R(18O) H2O(l) 1.99520e-003 -4.989 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(18O) O2(aq) 1.99520e-003 -4.989 permil + R(13C) CO2(aq) 1.10617e-002 -10.599 permil + R(14C) CO2(aq) 1.14844e-013 9.7666 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.989 permil + R(13C) HCO3- 1.11579e-002 -1.9916 permil + R(14C) HCO3- 1.16851e-013 9.9373 pmc + R(18O) CO3-2 1.99520e-003 -4.989 permil + R(13C) CO3-2 1.11419e-002 -3.4239 permil + R(14C) CO3-2 1.16516e-013 9.9088 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.11800e-002 -0.014933 permil + R(14C) Calcite 1.17314e-013 9.9767 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2482e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7458e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.506e-005 6.487e-005 + [14C] 6.804e-016 6.784e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.304 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.939 -124.938 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.699e-040 + H2 1.849e-040 1.853e-040 -39.733 -39.732 0.001 +O(0) 2.425e-013 + O2 1.208e-013 1.210e-013 -12.918 -12.917 0.001 + O[18O] 4.820e-016 4.828e-016 -15.317 -15.316 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.895 -126.894 0.001 +[13C](4) 6.506e-005 + H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.118e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.878 -137.878 0.001 +[14C](4) 6.804e-016 + H[14C]O3- 5.495e-016 5.028e-016 -15.260 -15.299 -0.039 + [14C]O2 1.144e-016 1.146e-016 -15.942 -15.941 0.001 + CaH[14C]O3+ 1.161e-017 1.065e-017 -16.935 -16.973 -0.037 + H[14C][18O]O2- 1.096e-018 1.003e-018 -17.960 -17.999 -0.039 + H[14C]O[18O]O- 1.096e-018 1.003e-018 -17.960 -17.999 -0.039 + H[14C]O2[18O]- 1.096e-018 1.003e-018 -17.960 -17.999 -0.039 + Ca[14C]O3 6.362e-019 6.373e-019 -18.196 -18.196 0.001 + [14C]O[18O] 4.757e-019 4.765e-019 -18.323 -18.322 0.001 + [14C]O3-2 3.261e-019 2.286e-019 -18.487 -18.641 -0.154 + CaH[14C]O2[18O]+ 2.316e-020 2.125e-020 -19.635 -19.673 -0.037 + CaH[14C][18O]O2+ 2.316e-020 2.125e-020 -19.635 -19.673 -0.037 + CaH[14C]O[18O]O+ 2.316e-020 2.125e-020 -19.635 -19.673 -0.037 + Ca[14C]O2[18O] 3.808e-021 3.815e-021 -20.419 -20.419 0.001 + H[14C][18O]2O- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 + H[14C][18O]O[18O]- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 + H[14C]O[18O]2- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 + [14C]O2[18O]-2 1.952e-021 1.368e-021 -20.710 -20.864 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 4.829e-016 + O[18O] 4.820e-016 4.828e-016 -15.317 -15.316 0.001 + [18O]2 4.808e-019 4.816e-019 -18.318 -18.317 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.03 -126.89 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.84 -21.34 -1.50 [14C][18O]2 + [14C]H4(g) -135.02 -137.88 -2.86 [14C]H4 + [14C]O2(g) -14.47 -15.94 -1.47 [14C]O2 + [14C]O[18O](g) -16.85 -18.64 -1.79 [14C]O[18O] + [18O]2(g) -16.03 -18.32 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.00 -12.85 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.15 -7.45 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.94 -4.75 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.84 -10.15 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.08 -124.94 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.58 -39.73 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.02 -12.92 -2.89 O2 + O[18O](g) -12.72 -15.62 -2.89 O[18O] + + +Reaction step 64. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 64 3.2000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.96e-002 + Calcite 2.91e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.79e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.67e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.51e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.25e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.00e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.11e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.81e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.36e-015 9.52e-018 1.14e-013 + Ca[14C]O2[18O](s) 2.07e-017 5.86e-020 7.00e-016 + Ca[14C]O[18O]2(s) 4.25e-020 1.20e-022 1.44e-018 + Ca[14C][18O]3(s) 2.91e-023 8.24e-026 9.83e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9873 permil + R(13C) 1.11418e-002 -3.4388 permil + R(14C) 1.14861e-013 9.7681 pmc + R(18O) H2O(l) 1.99520e-003 -4.9889 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(18O) O2(aq) 1.99520e-003 -4.9889 permil + R(13C) CO2(aq) 1.10620e-002 -10.57 permil + R(14C) CO2(aq) 1.13222e-013 9.6287 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9889 permil + R(13C) HCO3- 1.11583e-002 -1.9622 permil + R(14C) HCO3- 1.15201e-013 9.7969 pmc + R(18O) CO3-2 1.99520e-003 -4.9889 permil + R(13C) CO3-2 1.11422e-002 -3.3945 permil + R(14C) CO3-2 1.14870e-013 9.7688 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.11804e-002 0.014522 permil + R(14C) Calcite 1.15658e-013 9.8358 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2382e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6877e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.506e-005 6.487e-005 + [14C] 6.707e-016 6.688e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.314 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.019 -125.018 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.532e-040 + H2 1.766e-040 1.769e-040 -39.753 -39.752 0.001 +O(0) 2.660e-013 + O2 1.325e-013 1.327e-013 -12.878 -12.877 0.001 + O[18O] 5.286e-016 5.294e-016 -15.277 -15.276 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.975 -126.974 0.001 +[13C](4) 6.506e-005 + H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.118e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.965 -137.964 0.001 +[14C](4) 6.707e-016 + H[14C]O3- 5.418e-016 4.957e-016 -15.266 -15.305 -0.039 + [14C]O2 1.128e-016 1.130e-016 -15.948 -15.947 0.001 + CaH[14C]O3+ 1.144e-017 1.050e-017 -16.941 -16.979 -0.037 + H[14C][18O]O2- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 + H[14C]O[18O]O- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 + H[14C]O2[18O]- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 + Ca[14C]O3 6.273e-019 6.283e-019 -18.203 -18.202 0.001 + [14C]O[18O] 4.690e-019 4.698e-019 -18.329 -18.328 0.001 + [14C]O3-2 3.215e-019 2.253e-019 -18.493 -18.647 -0.154 + CaH[14C]O2[18O]+ 2.283e-020 2.095e-020 -19.641 -19.679 -0.037 + CaH[14C][18O]O2+ 2.283e-020 2.095e-020 -19.641 -19.679 -0.037 + CaH[14C]O[18O]O+ 2.283e-020 2.095e-020 -19.641 -19.679 -0.037 + Ca[14C]O2[18O] 3.755e-021 3.761e-021 -20.425 -20.425 0.001 + H[14C][18O]O[18O]- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 + H[14C]O[18O]2- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 + H[14C][18O]2O- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 + [14C]O2[18O]-2 1.924e-021 1.349e-021 -20.716 -20.870 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 5.296e-016 + O[18O] 5.286e-016 5.294e-016 -15.277 -15.276 0.001 + [18O]2 5.273e-019 5.282e-019 -18.278 -18.277 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.11 -126.97 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.84 -21.35 -1.50 [14C][18O]2 + [14C]H4(g) -135.10 -137.96 -2.86 [14C]H4 + [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 + [14C]O[18O](g) -16.86 -18.65 -1.79 [14C]O[18O] + [18O]2(g) -15.99 -18.28 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.85 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.15 -7.45 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.94 -4.75 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.84 -10.15 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.16 -125.02 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.60 -39.75 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.98 -12.88 -2.89 O2 + O[18O](g) -12.68 -15.58 -2.89 O[18O] + + +Reaction step 65. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 65 3.2500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.01e-002 + Calcite 2.95e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.82e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.73e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.55e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.30e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.03e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.17e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.86e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.37e-015 9.26e-018 1.12e-013 + Ca[14C]O2[18O](s) 2.07e-017 5.70e-020 6.90e-016 + Ca[14C]O[18O]2(s) 4.26e-020 1.17e-022 1.42e-018 + Ca[14C][18O]3(s) 2.91e-023 8.01e-026 9.69e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9872 permil + R(13C) 1.11421e-002 -3.4102 permil + R(14C) 1.13262e-013 9.632 pmc + R(18O) H2O(l) 1.99520e-003 -4.9887 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(18O) O2(aq) 1.99520e-003 -4.9887 permil + R(13C) CO2(aq) 1.10623e-002 -10.542 permil + R(14C) CO2(aq) 1.11646e-013 9.4946 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9887 permil + R(13C) HCO3- 1.11586e-002 -1.9337 permil + R(14C) HCO3- 1.13597e-013 9.6605 pmc + R(18O) CO3-2 1.99520e-003 -4.9887 permil + R(13C) CO3-2 1.11426e-002 -3.366 permil + R(14C) CO3-2 1.13271e-013 9.6328 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.11807e-002 0.043157 permil + R(14C) Calcite 1.14047e-013 9.6988 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2499e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6573e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.507e-005 6.488e-005 + [14C] 6.614e-016 6.595e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.321 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.082 -125.081 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.084e-008 6.095e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.406e-040 + H2 1.703e-040 1.706e-040 -39.769 -39.768 0.001 +O(0) 2.860e-013 + O2 1.424e-013 1.427e-013 -12.846 -12.846 0.001 + O[18O] 5.684e-016 5.693e-016 -15.245 -15.245 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.038 -127.037 0.001 +[13C](4) 6.507e-005 + H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.084e-008 6.095e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.034 -138.033 0.001 +[14C](4) 6.614e-016 + H[14C]O3- 5.342e-016 4.888e-016 -15.272 -15.311 -0.039 + [14C]O2 1.112e-016 1.114e-016 -15.954 -15.953 0.001 + CaH[14C]O3+ 1.129e-017 1.035e-017 -16.947 -16.985 -0.037 + H[14C][18O]O2- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 + H[14C]O[18O]O- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 + H[14C]O2[18O]- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 + Ca[14C]O3 6.185e-019 6.195e-019 -18.209 -18.208 0.001 + [14C]O[18O] 4.625e-019 4.632e-019 -18.335 -18.334 0.001 + [14C]O3-2 3.170e-019 2.222e-019 -18.499 -18.653 -0.154 + CaH[14C]O2[18O]+ 2.252e-020 2.066e-020 -19.648 -19.685 -0.037 + CaH[14C][18O]O2+ 2.252e-020 2.066e-020 -19.648 -19.685 -0.037 + CaH[14C]O[18O]O+ 2.252e-020 2.066e-020 -19.648 -19.685 -0.037 + Ca[14C]O2[18O] 3.702e-021 3.708e-021 -20.432 -20.431 0.001 + H[14C]O[18O]2- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 + H[14C][18O]2O- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 + H[14C][18O]O[18O]- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 + [14C]O2[18O]-2 1.898e-021 1.330e-021 -20.722 -20.876 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 5.695e-016 + O[18O] 5.684e-016 5.693e-016 -15.245 -15.245 0.001 + [18O]2 5.670e-019 5.679e-019 -18.246 -18.246 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.18 -127.04 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 + [14C]H4(g) -135.17 -138.03 -2.86 [14C]H4 + [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 + [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] + [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.22 -125.08 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.62 -39.77 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.95 -12.85 -2.89 O2 + O[18O](g) -12.65 -15.55 -2.89 O[18O] + + +Reaction step 66. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 66 3.3000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.06e-002 + Calcite 3.00e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.85e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.80e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.60e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.36e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.07e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.24e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.90e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.38e-015 9.00e-018 1.11e-013 + Ca[14C]O2[18O](s) 2.08e-017 5.54e-020 6.81e-016 + Ca[14C]O[18O]2(s) 4.27e-020 1.14e-022 1.40e-018 + Ca[14C][18O]3(s) 2.92e-023 7.79e-026 9.56e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9871 permil + R(13C) 1.11424e-002 -3.3825 permil + R(14C) 1.11706e-013 9.4997 pmc + R(18O) H2O(l) 1.99520e-003 -4.9886 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(18O) O2(aq) 1.99520e-003 -4.9886 permil + R(13C) CO2(aq) 1.10626e-002 -10.514 permil + R(14C) CO2(aq) 1.10112e-013 9.3642 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9886 permil + R(13C) HCO3- 1.11589e-002 -1.9059 permil + R(14C) HCO3- 1.12036e-013 9.5278 pmc + R(18O) CO3-2 1.99520e-003 -4.9886 permil + R(13C) CO3-2 1.11429e-002 -3.3382 permil + R(14C) CO3-2 1.11715e-013 9.5005 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.11810e-002 0.071005 permil + R(14C) Calcite 1.12481e-013 9.5656 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2525e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6271e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.507e-005 6.488e-005 + [14C] 6.523e-016 6.504e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.331 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.161 -125.161 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.254e-040 + H2 1.627e-040 1.630e-040 -39.789 -39.788 0.001 +O(0) 3.134e-013 + O2 1.561e-013 1.563e-013 -12.807 -12.806 0.001 + O[18O] 6.228e-016 6.238e-016 -15.206 -15.205 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.117 -127.117 0.001 +[13C](4) 6.507e-005 + H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.119 -138.119 0.001 +[14C](4) 6.523e-016 + H[14C]O3- 5.269e-016 4.821e-016 -15.278 -15.317 -0.039 + [14C]O2 1.097e-016 1.099e-016 -15.960 -15.959 0.001 + CaH[14C]O3+ 1.113e-017 1.021e-017 -16.953 -16.991 -0.037 + H[14C][18O]O2- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 + H[14C]O[18O]O- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 + H[14C]O2[18O]- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 + Ca[14C]O3 6.100e-019 6.110e-019 -18.215 -18.214 0.001 + [14C]O[18O] 4.561e-019 4.569e-019 -18.341 -18.340 0.001 + [14C]O3-2 3.127e-019 2.192e-019 -18.505 -18.659 -0.154 + CaH[14C]O2[18O]+ 2.221e-020 2.037e-020 -19.654 -19.691 -0.037 + CaH[14C][18O]O2+ 2.221e-020 2.037e-020 -19.654 -19.691 -0.037 + CaH[14C]O[18O]O+ 2.221e-020 2.037e-020 -19.654 -19.691 -0.037 + Ca[14C]O2[18O] 3.651e-021 3.657e-021 -20.438 -20.437 0.001 + H[14C][18O]2O- 2.097e-021 1.919e-021 -20.678 -20.717 -0.039 + H[14C][18O]O[18O]- 2.097e-021 1.919e-021 -20.678 -20.717 -0.039 + H[14C]O[18O]2- 2.097e-021 1.919e-021 -20.678 -20.717 -0.039 + [14C]O2[18O]-2 1.871e-021 1.312e-021 -20.728 -20.882 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 6.240e-016 + O[18O] 6.228e-016 6.238e-016 -15.206 -15.205 0.001 + [18O]2 6.213e-019 6.223e-019 -18.207 -18.206 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.26 -127.12 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.86 -21.36 -1.50 [14C][18O]2 + [14C]H4(g) -135.26 -138.12 -2.86 [14C]H4 + [14C]O2(g) -14.49 -15.96 -1.47 [14C]O2 + [14C]O[18O](g) -16.87 -18.66 -1.79 [14C]O[18O] + [18O]2(g) -15.92 -18.21 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.02 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.17 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.96 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.30 -125.16 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.64 -39.79 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.91 -12.81 -2.89 O2 + O[18O](g) -12.61 -15.51 -2.89 O[18O] + + +Reaction step 67. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 67 3.3500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.11e-002 + Calcite 3.05e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.88e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.86e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.64e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.41e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.10e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.31e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.95e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.39e-015 8.76e-018 1.09e-013 + Ca[14C]O2[18O](s) 2.09e-017 5.39e-020 6.72e-016 + Ca[14C]O[18O]2(s) 4.28e-020 1.11e-022 1.38e-018 + Ca[14C][18O]3(s) 2.93e-023 7.58e-026 9.43e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9869 permil + R(13C) 1.11427e-002 -3.3555 permil + R(14C) 1.10193e-013 9.371 pmc + R(18O) H2O(l) 1.99520e-003 -4.9885 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(18O) O2(aq) 1.99520e-003 -4.9885 permil + R(13C) CO2(aq) 1.10629e-002 -10.487 permil + R(14C) CO2(aq) 1.08620e-013 9.2373 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9885 permil + R(13C) HCO3- 1.11592e-002 -1.8788 permil + R(14C) HCO3- 1.10518e-013 9.3987 pmc + R(18O) CO3-2 1.99520e-003 -4.9885 permil + R(13C) CO3-2 1.11432e-002 -3.3112 permil + R(14C) CO3-2 1.10201e-013 9.3718 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.11813e-002 0.0981 permil + R(14C) Calcite 1.10957e-013 9.436 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7756e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.507e-005 6.488e-005 + [14C] 6.435e-016 6.416e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.330 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.149 -125.148 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.277e-040 + H2 1.639e-040 1.641e-040 -39.786 -39.785 0.001 +O(0) 3.090e-013 + O2 1.539e-013 1.541e-013 -12.813 -12.812 0.001 + O[18O] 6.140e-016 6.150e-016 -15.212 -15.211 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.105 -127.104 0.001 +[13C](4) 6.507e-005 + H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.113 -138.112 0.001 +[14C](4) 6.435e-016 + H[14C]O3- 5.198e-016 4.756e-016 -15.284 -15.323 -0.039 + [14C]O2 1.082e-016 1.084e-016 -15.966 -15.965 0.001 + CaH[14C]O3+ 1.098e-017 1.007e-017 -16.959 -16.997 -0.037 + H[14C][18O]O2- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 + H[14C]O[18O]O- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 + H[14C]O2[18O]- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 + Ca[14C]O3 6.018e-019 6.028e-019 -18.221 -18.220 0.001 + [14C]O[18O] 4.499e-019 4.507e-019 -18.347 -18.346 0.001 + [14C]O3-2 3.084e-019 2.162e-019 -18.511 -18.665 -0.154 + CaH[14C]O2[18O]+ 2.191e-020 2.010e-020 -19.659 -19.697 -0.037 + CaH[14C][18O]O2+ 2.191e-020 2.010e-020 -19.659 -19.697 -0.037 + CaH[14C]O[18O]O+ 2.191e-020 2.010e-020 -19.659 -19.697 -0.037 + Ca[14C]O2[18O] 3.602e-021 3.608e-021 -20.443 -20.443 0.001 + H[14C][18O]O[18O]- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 + H[14C]O[18O]2- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 + H[14C][18O]2O- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 + [14C]O2[18O]-2 1.846e-021 1.294e-021 -20.734 -20.888 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 6.152e-016 + O[18O] 6.140e-016 6.150e-016 -15.212 -15.211 0.001 + [18O]2 6.125e-019 6.135e-019 -18.213 -18.212 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.24 -127.10 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.86 -21.37 -1.50 [14C][18O]2 + [14C]H4(g) -135.25 -138.11 -2.86 [14C]H4 + [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 + [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] + [18O]2(g) -15.92 -18.21 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.03 -12.87 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.17 -7.47 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.96 -4.77 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.86 -10.17 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.29 -125.15 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.63 -39.78 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.92 -12.81 -2.89 O2 + O[18O](g) -12.62 -15.51 -2.89 O[18O] + + +Reaction step 68. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 68 3.4000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.16e-002 + Calcite 3.10e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.91e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.92e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.68e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.47e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.14e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.38e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.00e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.40e-015 8.52e-018 1.08e-013 + Ca[14C]O2[18O](s) 2.09e-017 5.25e-020 6.63e-016 + Ca[14C]O[18O]2(s) 4.29e-020 1.08e-022 1.36e-018 + Ca[14C][18O]3(s) 2.94e-023 7.37e-026 9.31e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9868 permil + R(13C) 1.11430e-002 -3.3292 permil + R(14C) 1.08720e-013 9.2458 pmc + R(18O) H2O(l) 1.99520e-003 -4.9883 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(18O) O2(aq) 1.99520e-003 -4.9883 permil + R(13C) CO2(aq) 1.10632e-002 -10.461 permil + R(14C) CO2(aq) 1.07168e-013 9.1138 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9883 permil + R(13C) HCO3- 1.11595e-002 -1.8525 permil + R(14C) HCO3- 1.09041e-013 9.2731 pmc + R(18O) CO3-2 1.99520e-003 -4.9883 permil + R(13C) CO3-2 1.11435e-002 -3.2849 permil + R(14C) CO3-2 1.08728e-013 9.2465 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.11816e-002 0.12447 permil + R(14C) Calcite 1.09473e-013 9.3099 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2643e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5978e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.507e-005 6.488e-005 + [14C] 6.349e-016 6.330e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.333 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.178 -125.177 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.223e-040 + H2 1.611e-040 1.614e-040 -39.793 -39.792 0.001 +O(0) 3.195e-013 + O2 1.591e-013 1.594e-013 -12.798 -12.798 0.001 + O[18O] 6.350e-016 6.360e-016 -15.197 -15.197 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.134 -127.133 0.001 +[13C](4) 6.507e-005 + H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.148 -138.147 0.001 +[14C](4) 6.349e-016 + H[14C]O3- 5.128e-016 4.692e-016 -15.290 -15.329 -0.039 + [14C]O2 1.068e-016 1.069e-016 -15.972 -15.971 0.001 + CaH[14C]O3+ 1.083e-017 9.938e-018 -16.965 -17.003 -0.037 + H[14C][18O]O2- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 + H[14C]O[18O]O- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 + H[14C]O2[18O]- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 + Ca[14C]O3 5.937e-019 5.947e-019 -18.226 -18.226 0.001 + [14C]O[18O] 4.439e-019 4.446e-019 -18.353 -18.352 0.001 + [14C]O3-2 3.043e-019 2.133e-019 -18.517 -18.671 -0.154 + CaH[14C]O2[18O]+ 2.161e-020 1.983e-020 -19.665 -19.703 -0.037 + CaH[14C][18O]O2+ 2.161e-020 1.983e-020 -19.665 -19.703 -0.037 + CaH[14C]O[18O]O+ 2.161e-020 1.983e-020 -19.665 -19.703 -0.037 + Ca[14C]O2[18O] 3.554e-021 3.560e-021 -20.449 -20.449 0.001 + H[14C]O[18O]2- 2.041e-021 1.868e-021 -20.690 -20.729 -0.039 + H[14C][18O]2O- 2.041e-021 1.868e-021 -20.690 -20.729 -0.039 + H[14C][18O]O[18O]- 2.041e-021 1.868e-021 -20.690 -20.729 -0.039 + [14C]O2[18O]-2 1.821e-021 1.277e-021 -20.740 -20.894 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 6.362e-016 + O[18O] 6.350e-016 6.360e-016 -15.197 -15.197 0.001 + [18O]2 6.334e-019 6.345e-019 -18.198 -18.198 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.27 -127.13 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.87 -21.37 -1.50 [14C][18O]2 + [14C]H4(g) -135.29 -138.15 -2.86 [14C]H4 + [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 + [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] + [18O]2(g) -15.91 -18.20 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.03 -12.88 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.18 -7.48 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.97 -4.78 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.87 -10.18 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.32 -125.18 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.64 -39.79 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.91 -12.80 -2.89 O2 + O[18O](g) -12.61 -15.50 -2.89 O[18O] + + +Reaction step 69. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 69 3.4500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.21e-002 + Calcite 3.15e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.94e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.98e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.72e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.52e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.17e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.45e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.05e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.40e-015 8.30e-018 1.06e-013 + Ca[14C]O2[18O](s) 2.10e-017 5.11e-020 6.54e-016 + Ca[14C]O[18O]2(s) 4.30e-020 1.05e-022 1.34e-018 + Ca[14C][18O]3(s) 2.94e-023 7.18e-026 9.18e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9867 permil + R(13C) 1.11433e-002 -3.3036 permil + R(14C) 1.07286e-013 9.1238 pmc + R(18O) H2O(l) 1.99520e-003 -4.9882 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(18O) O2(aq) 1.99520e-003 -4.9882 permil + R(13C) CO2(aq) 1.10635e-002 -10.436 permil + R(14C) CO2(aq) 1.05755e-013 8.9936 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9882 permil + R(13C) HCO3- 1.11598e-002 -1.8269 permil + R(14C) HCO3- 1.07603e-013 9.1508 pmc + R(18O) CO3-2 1.99520e-003 -4.9882 permil + R(13C) CO3-2 1.11438e-002 -3.2594 permil + R(14C) CO3-2 1.07294e-013 9.1245 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.11819e-002 0.15015 permil + R(14C) Calcite 1.08029e-013 9.187 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2412e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5481e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.507e-005 6.488e-005 + [14C] 6.265e-016 6.247e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.343 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.255 -125.254 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.084e-040 + H2 1.542e-040 1.544e-040 -39.812 -39.811 0.001 +O(0) 3.489e-013 + O2 1.738e-013 1.740e-013 -12.760 -12.759 0.001 + O[18O] 6.934e-016 6.945e-016 -15.159 -15.158 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.211 -127.210 0.001 +[13C](4) 6.507e-005 + H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.230 -138.229 0.001 +[14C](4) 6.265e-016 + H[14C]O3- 5.060e-016 4.630e-016 -15.296 -15.334 -0.039 + [14C]O2 1.053e-016 1.055e-016 -15.977 -15.977 0.001 + CaH[14C]O3+ 1.069e-017 9.807e-018 -16.971 -17.008 -0.037 + H[14C][18O]O2- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 + H[14C]O[18O]O- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 + H[14C]O2[18O]- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 + Ca[14C]O3 5.859e-019 5.869e-019 -18.232 -18.231 0.001 + [14C]O[18O] 4.381e-019 4.388e-019 -18.358 -18.358 0.001 + [14C]O3-2 3.003e-019 2.105e-019 -18.522 -18.677 -0.154 + CaH[14C]O2[18O]+ 2.133e-020 1.957e-020 -19.671 -19.708 -0.037 + CaH[14C][18O]O2+ 2.133e-020 1.957e-020 -19.671 -19.708 -0.037 + CaH[14C]O[18O]O+ 2.133e-020 1.957e-020 -19.671 -19.708 -0.037 + Ca[14C]O2[18O] 3.507e-021 3.513e-021 -20.455 -20.454 0.001 + H[14C][18O]2O- 2.014e-021 1.843e-021 -20.696 -20.734 -0.039 + H[14C][18O]O[18O]- 2.014e-021 1.843e-021 -20.696 -20.734 -0.039 + H[14C]O[18O]2- 2.014e-021 1.843e-021 -20.696 -20.734 -0.039 + [14C]O2[18O]-2 1.797e-021 1.260e-021 -20.745 -20.900 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 6.948e-016 + O[18O] 6.934e-016 6.945e-016 -15.159 -15.158 0.001 + [18O]2 6.917e-019 6.929e-019 -18.160 -18.159 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.35 -127.21 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.87 -21.38 -1.50 [14C][18O]2 + [14C]H4(g) -135.37 -138.23 -2.86 [14C]H4 + [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 + [14C]O[18O](g) -16.89 -18.68 -1.79 [14C]O[18O] + [18O]2(g) -15.87 -18.16 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.04 -12.88 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.18 -7.48 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.97 -4.78 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.87 -10.18 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.39 -125.25 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.66 -39.81 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.87 -12.76 -2.89 O2 + O[18O](g) -12.57 -15.46 -2.89 O[18O] + + +Reaction step 70. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 70 3.5000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.26e-002 + Calcite 3.20e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.97e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.04e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.77e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.58e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.20e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.52e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.09e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.41e-015 8.08e-018 1.05e-013 + Ca[14C]O2[18O](s) 2.10e-017 4.98e-020 6.45e-016 + Ca[14C]O[18O]2(s) 4.31e-020 1.02e-022 1.32e-018 + Ca[14C][18O]3(s) 2.95e-023 6.99e-026 9.06e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9865 permil + R(13C) 1.11435e-002 -3.2787 permil + R(14C) 1.05889e-013 9.005 pmc + R(18O) H2O(l) 1.99520e-003 -4.988 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(18O) O2(aq) 1.99520e-003 -4.988 permil + R(13C) CO2(aq) 1.10638e-002 -10.411 permil + R(14C) CO2(aq) 1.04378e-013 8.8765 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.988 permil + R(13C) HCO3- 1.11601e-002 -1.8019 permil + R(14C) HCO3- 1.06202e-013 9.0316 pmc + R(18O) CO3-2 1.99520e-003 -4.988 permil + R(13C) CO3-2 1.11440e-002 -3.2344 permil + R(14C) CO3-2 1.05897e-013 9.0057 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.11822e-002 0.17515 permil + R(14C) Calcite 1.06623e-013 9.0674 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2434e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6039e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.507e-005 6.488e-005 + [14C] 6.183e-016 6.165e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.346 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.279 -125.278 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.041e-040 + H2 1.520e-040 1.523e-040 -39.818 -39.817 0.001 +O(0) 3.589e-013 + O2 1.788e-013 1.790e-013 -12.748 -12.747 0.001 + O[18O] 7.133e-016 7.145e-016 -15.147 -15.146 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.235 -127.234 0.001 +[13C](4) 6.507e-005 + H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.260 -138.260 0.001 +[14C](4) 6.183e-016 + H[14C]O3- 4.995e-016 4.570e-016 -15.302 -15.340 -0.039 + [14C]O2 1.040e-016 1.041e-016 -15.983 -15.982 0.001 + CaH[14C]O3+ 1.055e-017 9.679e-018 -16.977 -17.014 -0.037 + H[14C][18O]O2- 9.965e-019 9.118e-019 -18.002 -18.040 -0.039 + H[14C]O[18O]O- 9.965e-019 9.118e-019 -18.002 -18.040 -0.039 + H[14C]O2[18O]- 9.965e-019 9.118e-019 -18.002 -18.040 -0.039 + Ca[14C]O3 5.783e-019 5.792e-019 -18.238 -18.237 0.001 + [14C]O[18O] 4.324e-019 4.331e-019 -18.364 -18.363 0.001 + [14C]O3-2 2.964e-019 2.077e-019 -18.528 -18.682 -0.154 + CaH[14C]O2[18O]+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 + CaH[14C][18O]O2+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 + CaH[14C]O[18O]O+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 + Ca[14C]O2[18O] 3.461e-021 3.467e-021 -20.461 -20.460 0.001 + H[14C][18O]O[18O]- 1.988e-021 1.819e-021 -20.702 -20.740 -0.039 + H[14C]O[18O]2- 1.988e-021 1.819e-021 -20.702 -20.740 -0.039 + H[14C][18O]2O- 1.988e-021 1.819e-021 -20.702 -20.740 -0.039 + [14C]O2[18O]-2 1.774e-021 1.243e-021 -20.751 -20.905 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.147e-016 + O[18O] 7.133e-016 7.145e-016 -15.147 -15.146 0.001 + [18O]2 7.116e-019 7.128e-019 -18.148 -18.147 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.37 -127.23 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.88 -21.38 -1.50 [14C][18O]2 + [14C]H4(g) -135.40 -138.26 -2.86 [14C]H4 + [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 + [14C]O[18O](g) -16.90 -18.68 -1.79 [14C]O[18O] + [18O]2(g) -15.86 -18.15 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.04 -12.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.19 -7.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.98 -4.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.42 -125.28 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.67 -39.82 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.85 -12.75 -2.89 O2 + O[18O](g) -12.55 -15.45 -2.89 O[18O] + + +Reaction step 71. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 71 3.5500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.31e-002 + Calcite 3.25e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.00e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.11e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.81e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.63e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.24e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.59e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.14e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.42e-015 7.88e-018 1.03e-013 + Ca[14C]O2[18O](s) 2.11e-017 4.85e-020 6.37e-016 + Ca[14C]O[18O]2(s) 4.32e-020 9.96e-023 1.31e-018 + Ca[14C][18O]3(s) 2.96e-023 6.81e-026 8.95e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9864 permil + R(13C) 1.11438e-002 -3.2544 permil + R(14C) 1.04528e-013 8.8893 pmc + R(18O) H2O(l) 1.99520e-003 -4.9879 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(18O) O2(aq) 1.99520e-003 -4.9879 permil + R(13C) CO2(aq) 1.10641e-002 -10.387 permil + R(14C) CO2(aq) 1.03036e-013 8.7624 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9879 permil + R(13C) HCO3- 1.11603e-002 -1.7776 permil + R(14C) HCO3- 1.04837e-013 8.9156 pmc + R(18O) CO3-2 1.99520e-003 -4.9879 permil + R(13C) CO3-2 1.11443e-002 -3.2102 permil + R(14C) CO3-2 1.04536e-013 8.89 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.11824e-002 0.19952 permil + R(14C) Calcite 1.05253e-013 8.9509 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2391e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7424e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.508e-005 6.489e-005 + [14C] 6.104e-016 6.086e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.351 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.318 -125.317 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.973e-040 + H2 1.487e-040 1.489e-040 -39.828 -39.827 0.001 +O(0) 3.753e-013 + O2 1.869e-013 1.872e-013 -12.728 -12.728 0.001 + O[18O] 7.458e-016 7.471e-016 -15.127 -15.127 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.274 -127.273 0.001 +[13C](4) 6.508e-005 + H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.305 -138.304 0.001 +[14C](4) 6.104e-016 + H[14C]O3- 4.930e-016 4.511e-016 -15.307 -15.346 -0.039 + [14C]O2 1.026e-016 1.028e-016 -15.989 -15.988 0.001 + CaH[14C]O3+ 1.041e-017 9.555e-018 -16.982 -17.020 -0.037 + H[14C][18O]O2- 9.837e-019 9.001e-019 -18.007 -18.046 -0.039 + H[14C]O[18O]O- 9.837e-019 9.001e-019 -18.007 -18.046 -0.039 + H[14C]O2[18O]- 9.837e-019 9.001e-019 -18.007 -18.046 -0.039 + Ca[14C]O3 5.708e-019 5.718e-019 -18.243 -18.243 0.001 + [14C]O[18O] 4.268e-019 4.275e-019 -18.370 -18.369 0.001 + [14C]O3-2 2.926e-019 2.051e-019 -18.534 -18.688 -0.154 + CaH[14C]O2[18O]+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 + CaH[14C][18O]O2+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 + CaH[14C]O[18O]O+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 + Ca[14C]O2[18O] 3.417e-021 3.422e-021 -20.466 -20.466 0.001 + H[14C]O[18O]2- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 + H[14C][18O]2O- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 + H[14C][18O]O[18O]- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 + [14C]O2[18O]-2 1.751e-021 1.227e-021 -20.757 -20.911 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.473e-016 + O[18O] 7.458e-016 7.471e-016 -15.127 -15.127 0.001 + [18O]2 7.440e-019 7.453e-019 -18.128 -18.128 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.41 -127.27 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.88 -21.39 -1.50 [14C][18O]2 + [14C]H4(g) -135.44 -138.30 -2.86 [14C]H4 + [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 + [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] + [18O]2(g) -15.84 -18.13 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.20 -7.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.46 -125.32 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.68 -39.83 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.84 -12.73 -2.89 O2 + O[18O](g) -12.54 -15.43 -2.89 O[18O] + + +Reaction step 72. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 72 3.6000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.36e-002 + Calcite 3.30e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.03e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.17e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.85e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.69e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.27e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.66e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.19e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.43e-015 7.68e-018 1.02e-013 + Ca[14C]O2[18O](s) 2.11e-017 4.73e-020 6.29e-016 + Ca[14C]O[18O]2(s) 4.33e-020 9.70e-023 1.29e-018 + Ca[14C][18O]3(s) 2.96e-023 6.64e-026 8.83e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9862 permil + R(13C) 1.11441e-002 -3.2307 permil + R(14C) 1.03202e-013 8.7765 pmc + R(18O) H2O(l) 1.99520e-003 -4.9878 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(18O) O2(aq) 1.99520e-003 -4.9878 permil + R(13C) CO2(aq) 1.10643e-002 -10.364 permil + R(14C) CO2(aq) 1.01729e-013 8.6512 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9878 permil + R(13C) HCO3- 1.11606e-002 -1.7539 permil + R(14C) HCO3- 1.03507e-013 8.8024 pmc + R(18O) CO3-2 1.99520e-003 -4.9878 permil + R(13C) CO3-2 1.11446e-002 -3.1865 permil + R(14C) CO3-2 1.03210e-013 8.7772 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.11827e-002 0.22326 permil + R(14C) Calcite 1.03917e-013 8.8373 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2623e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.4698e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.508e-005 6.489e-005 + [14C] 6.027e-016 6.009e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.353 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.332 -125.331 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.950e-040 + H2 1.475e-040 1.478e-040 -39.831 -39.830 0.001 +O(0) 3.813e-013 + O2 1.899e-013 1.902e-013 -12.722 -12.721 0.001 + O[18O] 7.577e-016 7.589e-016 -15.121 -15.120 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.288 -127.287 0.001 +[13C](4) 6.508e-005 + H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.324 -138.323 0.001 +[14C](4) 6.027e-016 + H[14C]O3- 4.868e-016 4.454e-016 -15.313 -15.351 -0.039 + [14C]O2 1.013e-016 1.015e-016 -15.994 -15.994 0.001 + CaH[14C]O3+ 1.028e-017 9.434e-018 -16.988 -17.025 -0.037 + H[14C][18O]O2- 9.712e-019 8.887e-019 -18.013 -18.051 -0.039 + H[14C]O[18O]O- 9.712e-019 8.887e-019 -18.013 -18.051 -0.039 + H[14C]O2[18O]- 9.712e-019 8.887e-019 -18.013 -18.051 -0.039 + Ca[14C]O3 5.636e-019 5.645e-019 -18.249 -18.248 0.001 + [14C]O[18O] 4.214e-019 4.221e-019 -18.375 -18.375 0.001 + [14C]O3-2 2.889e-019 2.025e-019 -18.539 -18.694 -0.154 + CaH[14C]O2[18O]+ 2.052e-020 1.882e-020 -19.688 -19.725 -0.037 + CaH[14C][18O]O2+ 2.052e-020 1.882e-020 -19.688 -19.725 -0.037 + CaH[14C]O[18O]O+ 2.052e-020 1.882e-020 -19.688 -19.725 -0.037 + Ca[14C]O2[18O] 3.373e-021 3.379e-021 -20.472 -20.471 0.001 + H[14C][18O]2O- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 + H[14C][18O]O[18O]- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 + H[14C]O[18O]2- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 + [14C]O2[18O]-2 1.729e-021 1.212e-021 -20.762 -20.917 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.592e-016 + O[18O] 7.577e-016 7.589e-016 -15.121 -15.120 0.001 + [18O]2 7.559e-019 7.571e-019 -18.122 -18.121 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.43 -127.29 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 + [14C]H4(g) -135.46 -138.32 -2.86 [14C]H4 + [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 + [14C]O[18O](g) -16.91 -18.69 -1.79 [14C]O[18O] + [18O]2(g) -15.83 -18.12 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.05 -12.90 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.20 -7.50 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.99 -4.80 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.89 -10.20 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.47 -125.33 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.68 -39.83 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.83 -12.72 -2.89 O2 + O[18O](g) -12.53 -15.42 -2.89 O[18O] + + +Reaction step 73. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 73 3.6500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.41e-002 + Calcite 3.35e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.06e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.23e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.89e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.74e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.31e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.73e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.24e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.43e-015 7.48e-018 1.01e-013 + Ca[14C]O2[18O](s) 2.12e-017 4.61e-020 6.21e-016 + Ca[14C]O[18O]2(s) 4.34e-020 9.46e-023 1.27e-018 + Ca[14C][18O]3(s) 2.97e-023 6.47e-026 8.72e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9861 permil + R(13C) 1.11443e-002 -3.2077 permil + R(14C) 1.01909e-013 8.6665 pmc + R(18O) H2O(l) 1.99520e-003 -4.9876 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(18O) O2(aq) 1.99520e-003 -4.9876 permil + R(13C) CO2(aq) 1.10646e-002 -10.341 permil + R(14C) CO2(aq) 1.00454e-013 8.5428 pmc + R(18O) CO2(aq) 2.07916e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9876 permil + R(13C) HCO3- 1.11608e-002 -1.7308 permil + R(14C) HCO3- 1.02210e-013 8.6921 pmc + R(18O) CO3-2 1.99520e-003 -4.9876 permil + R(13C) CO3-2 1.11448e-002 -3.1634 permil + R(14C) CO3-2 1.01917e-013 8.6672 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.11830e-002 0.24641 permil + R(14C) Calcite 1.02615e-013 8.7266 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2462e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5148e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.508e-005 6.489e-005 + [14C] 5.951e-016 5.934e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.360 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.394 -125.394 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.846e-040 + H2 1.423e-040 1.425e-040 -39.847 -39.846 0.001 +O(0) 4.098e-013 + O2 2.041e-013 2.044e-013 -12.690 -12.689 0.001 + O[18O] 8.144e-016 8.158e-016 -15.089 -15.088 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.350 -127.350 0.001 +[13C](4) 6.508e-005 + H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.392 -138.392 0.001 +[14C](4) 5.951e-016 + H[14C]O3- 4.807e-016 4.398e-016 -15.318 -15.357 -0.039 + [14C]O2 1.001e-016 1.002e-016 -16.000 -15.999 0.001 + CaH[14C]O3+ 1.015e-017 9.316e-018 -16.993 -17.031 -0.037 + H[14C][18O]O2- 9.590e-019 8.775e-019 -18.018 -18.057 -0.039 + H[14C]O[18O]O- 9.590e-019 8.775e-019 -18.018 -18.057 -0.039 + H[14C]O2[18O]- 9.590e-019 8.775e-019 -18.018 -18.057 -0.039 + Ca[14C]O3 5.565e-019 5.574e-019 -18.255 -18.254 0.001 + [14C]O[18O] 4.161e-019 4.168e-019 -18.381 -18.380 0.001 + [14C]O3-2 2.852e-019 1.999e-019 -18.545 -18.699 -0.154 + CaH[14C]O2[18O]+ 2.026e-020 1.859e-020 -19.693 -19.731 -0.037 + CaH[14C][18O]O2+ 2.026e-020 1.859e-020 -19.693 -19.731 -0.037 + CaH[14C]O[18O]O+ 2.026e-020 1.859e-020 -19.693 -19.731 -0.037 + Ca[14C]O2[18O] 3.331e-021 3.337e-021 -20.477 -20.477 0.001 + H[14C][18O]O[18O]- 1.913e-021 1.751e-021 -20.718 -20.757 -0.039 + H[14C]O[18O]2- 1.913e-021 1.751e-021 -20.718 -20.757 -0.039 + H[14C][18O]2O- 1.913e-021 1.751e-021 -20.718 -20.757 -0.039 + [14C]O2[18O]-2 1.707e-021 1.197e-021 -20.768 -20.922 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 8.160e-016 + O[18O] 8.144e-016 8.158e-016 -15.089 -15.088 0.001 + [18O]2 8.125e-019 8.138e-019 -18.090 -18.089 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.49 -127.35 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 + [14C]H4(g) -135.53 -138.39 -2.86 [14C]H4 + [14C]O2(g) -14.53 -16.00 -1.47 [14C]O2 + [14C]O[18O](g) -16.91 -18.70 -1.79 [14C]O[18O] + [18O]2(g) -15.80 -18.09 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.06 -12.90 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.21 -7.50 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.00 -4.80 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.89 -10.20 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.53 -125.39 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.70 -39.85 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.80 -12.69 -2.89 O2 + O[18O](g) -12.50 -15.39 -2.89 O[18O] + + +Reaction step 74. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 74 3.7000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.46e-002 + Calcite 3.40e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.09e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.29e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.94e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.80e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.34e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.80e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.28e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.44e-015 7.30e-018 9.96e-014 + Ca[14C]O2[18O](s) 2.12e-017 4.49e-020 6.13e-016 + Ca[14C]O[18O]2(s) 4.35e-020 9.23e-023 1.26e-018 + Ca[14C][18O]3(s) 2.98e-023 6.31e-026 8.61e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.986 permil + R(13C) 1.11446e-002 -3.1852 permil + R(14C) 1.00647e-013 8.5593 pmc + R(18O) H2O(l) 1.99520e-003 -4.9875 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(18O) O2(aq) 1.99520e-003 -4.9875 permil + R(13C) CO2(aq) 1.10648e-002 -10.318 permil + R(14C) CO2(aq) 9.92111e-014 8.4371 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9875 permil + R(13C) HCO3- 1.11611e-002 -1.7083 permil + R(14C) HCO3- 1.00945e-013 8.5846 pmc + R(18O) CO3-2 1.99520e-003 -4.9875 permil + R(13C) CO3-2 1.11451e-002 -3.1409 permil + R(14C) CO3-2 1.00655e-013 8.5599 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.11832e-002 0.26899 permil + R(14C) Calcite 1.01345e-013 8.6186 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.26e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7202e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.508e-005 6.489e-005 + [14C] 5.877e-016 5.860e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.366 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.479e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.436 -125.436 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.777e-040 + H2 1.389e-040 1.391e-040 -39.857 -39.857 0.001 +O(0) 4.302e-013 + O2 2.143e-013 2.146e-013 -12.669 -12.668 0.001 + O[18O] 8.550e-016 8.564e-016 -15.068 -15.067 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.393 -127.392 0.001 +[13C](4) 6.508e-005 + H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.440 -138.439 0.001 +[14C](4) 5.877e-016 + H[14C]O3- 4.747e-016 4.344e-016 -15.324 -15.362 -0.039 + [14C]O2 9.883e-017 9.899e-017 -16.005 -16.004 0.001 + CaH[14C]O3+ 1.003e-017 9.200e-018 -16.999 -17.036 -0.037 + H[14C][18O]O2- 9.472e-019 8.667e-019 -18.024 -18.062 -0.039 + H[14C]O[18O]O- 9.472e-019 8.667e-019 -18.024 -18.062 -0.039 + H[14C]O2[18O]- 9.472e-019 8.667e-019 -18.024 -18.062 -0.039 + Ca[14C]O3 5.496e-019 5.505e-019 -18.260 -18.259 0.001 + [14C]O[18O] 4.110e-019 4.116e-019 -18.386 -18.385 0.001 + [14C]O3-2 2.817e-019 1.975e-019 -18.550 -18.705 -0.154 + CaH[14C]O2[18O]+ 2.001e-020 1.836e-020 -19.699 -19.736 -0.037 + CaH[14C][18O]O2+ 2.001e-020 1.836e-020 -19.699 -19.736 -0.037 + CaH[14C]O[18O]O+ 2.001e-020 1.836e-020 -19.699 -19.736 -0.037 + Ca[14C]O2[18O] 3.290e-021 3.295e-021 -20.483 -20.482 0.001 + H[14C]O[18O]2- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 + H[14C][18O]2O- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 + H[14C][18O]O[18O]- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 + [14C]O2[18O]-2 1.686e-021 1.182e-021 -20.773 -20.927 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 8.567e-016 + O[18O] 8.550e-016 8.564e-016 -15.068 -15.067 0.001 + [18O]2 8.529e-019 8.543e-019 -18.069 -18.068 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.53 -127.39 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 + [14C]H4(g) -135.58 -138.44 -2.86 [14C]H4 + [14C]O2(g) -14.54 -16.00 -1.47 [14C]O2 + [14C]O[18O](g) -16.92 -18.70 -1.79 [14C]O[18O] + [18O]2(g) -15.78 -18.07 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.06 -12.91 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.21 -7.51 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.00 -4.81 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.90 -10.21 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.58 -125.44 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.71 -39.86 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.78 -12.67 -2.89 O2 + O[18O](g) -12.48 -15.37 -2.89 O[18O] + + +Reaction step 75. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 75 3.7500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.51e-002 + Calcite 3.45e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.12e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.36e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.98e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.85e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.37e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.87e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.33e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.45e-015 7.12e-018 9.84e-014 + Ca[14C]O2[18O](s) 2.12e-017 4.38e-020 6.06e-016 + Ca[14C]O[18O]2(s) 4.36e-020 9.00e-023 1.24e-018 + Ca[14C][18O]3(s) 2.98e-023 6.16e-026 8.51e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9858 permil + R(13C) 1.11448e-002 -3.1632 permil + R(14C) 9.94172e-014 8.4546 pmc + R(18O) H2O(l) 1.99520e-003 -4.9873 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.021 permil + R(18O) O2(aq) 1.99520e-003 -4.9873 permil + R(13C) CO2(aq) 1.10651e-002 -10.297 permil + R(14C) CO2(aq) 9.79983e-014 8.334 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9873 permil + R(13C) HCO3- 1.11613e-002 -1.6863 permil + R(14C) HCO3- 9.97109e-014 8.4796 pmc + R(18O) CO3-2 1.99520e-003 -4.9873 permil + R(13C) CO3-2 1.11453e-002 -3.119 permil + R(14C) CO3-2 9.94249e-014 8.4553 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.11835e-002 0.29102 permil + R(14C) Calcite 1.00106e-013 8.5133 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2695e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7337e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.508e-005 6.489e-005 + [14C] 5.806e-016 5.789e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.367 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.443 -125.442 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.767e-040 + H2 1.384e-040 1.386e-040 -39.859 -39.858 0.001 +O(0) 4.333e-013 + O2 2.158e-013 2.161e-013 -12.666 -12.665 0.001 + O[18O] 8.611e-016 8.625e-016 -15.065 -15.064 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.399 -127.398 0.001 +[13C](4) 6.508e-005 + H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.319 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.451 -138.451 0.001 +[14C](4) 5.806e-016 + H[14C]O3- 4.689e-016 4.291e-016 -15.329 -15.367 -0.039 + [14C]O2 9.762e-017 9.778e-017 -16.010 -16.010 0.001 + CaH[14C]O3+ 9.906e-018 9.088e-018 -17.004 -17.042 -0.037 + H[14C][18O]O2- 9.356e-019 8.561e-019 -18.029 -18.067 -0.039 + H[14C]O[18O]O- 9.356e-019 8.561e-019 -18.029 -18.067 -0.039 + H[14C]O2[18O]- 9.356e-019 8.561e-019 -18.029 -18.067 -0.039 + Ca[14C]O3 5.429e-019 5.438e-019 -18.265 -18.265 0.001 + [14C]O[18O] 4.059e-019 4.066e-019 -18.392 -18.391 0.001 + [14C]O3-2 2.783e-019 1.950e-019 -18.556 -18.710 -0.154 + CaH[14C]O2[18O]+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 + CaH[14C][18O]O2+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 + CaH[14C]O[18O]O+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 + Ca[14C]O2[18O] 3.250e-021 3.255e-021 -20.488 -20.487 0.001 + H[14C][18O]2O- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 + H[14C][18O]O[18O]- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 + H[14C]O[18O]2- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 + [14C]O2[18O]-2 1.666e-021 1.167e-021 -20.778 -20.933 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 8.628e-016 + O[18O] 8.611e-016 8.625e-016 -15.065 -15.064 0.001 + [18O]2 8.590e-019 8.604e-019 -18.066 -18.065 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.54 -127.40 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.91 -21.41 -1.50 [14C][18O]2 + [14C]H4(g) -135.59 -138.45 -2.86 [14C]H4 + [14C]O2(g) -14.54 -16.01 -1.47 [14C]O2 + [14C]O[18O](g) -16.92 -18.71 -1.79 [14C]O[18O] + [18O]2(g) -15.77 -18.07 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.07 -12.92 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.22 -7.52 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.01 -4.82 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.91 -10.22 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.58 -125.44 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.71 -39.86 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.77 -12.67 -2.89 O2 + O[18O](g) -12.47 -15.37 -2.89 O[18O] + + +Reaction step 76. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 76 3.8000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.56e-002 + Calcite 3.49e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.15e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.42e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.02e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.91e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.41e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.94e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.38e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.46e-015 6.95e-018 9.72e-014 + Ca[14C]O2[18O](s) 2.13e-017 4.28e-020 5.99e-016 + Ca[14C]O[18O]2(s) 4.37e-020 8.78e-023 1.23e-018 + Ca[14C][18O]3(s) 2.99e-023 6.01e-026 8.41e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9857 permil + R(13C) 1.11451e-002 -3.1418 permil + R(14C) 9.82166e-014 8.3525 pmc + R(18O) H2O(l) 1.99520e-003 -4.9872 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(18O) O2(aq) 1.99520e-003 -4.9872 permil + R(13C) CO2(aq) 1.10653e-002 -10.275 permil + R(14C) CO2(aq) 9.68149e-014 8.2333 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9872 permil + R(13C) HCO3- 1.11616e-002 -1.6648 permil + R(14C) HCO3- 9.85068e-014 8.3772 pmc + R(18O) CO3-2 1.99520e-003 -4.9872 permil + R(13C) CO3-2 1.11456e-002 -3.0975 permil + R(14C) CO3-2 9.82243e-014 8.3532 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.11837e-002 0.31252 permil + R(14C) Calcite 9.88974e-014 8.4104 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2423e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7367e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.508e-005 6.489e-005 + [14C] 5.735e-016 5.719e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.360 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.394 -125.393 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.846e-040 + H2 1.423e-040 1.425e-040 -39.847 -39.846 0.001 +O(0) 4.096e-013 + O2 2.040e-013 2.043e-013 -12.690 -12.690 0.001 + O[18O] 8.140e-016 8.153e-016 -15.089 -15.089 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.350 -127.349 0.001 +[13C](4) 6.508e-005 + H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 + H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.408 -138.407 0.001 +[14C](4) 5.735e-016 + H[14C]O3- 4.633e-016 4.239e-016 -15.334 -15.373 -0.039 + [14C]O2 9.644e-017 9.660e-017 -16.016 -16.015 0.001 + CaH[14C]O3+ 9.786e-018 8.978e-018 -17.009 -17.047 -0.037 + H[14C][18O]O2- 9.243e-019 8.457e-019 -18.034 -18.073 -0.039 + H[14C]O[18O]O- 9.243e-019 8.457e-019 -18.034 -18.073 -0.039 + H[14C]O2[18O]- 9.243e-019 8.457e-019 -18.034 -18.073 -0.039 + Ca[14C]O3 5.364e-019 5.372e-019 -18.271 -18.270 0.001 + [14C]O[18O] 4.010e-019 4.017e-019 -18.397 -18.396 0.001 + [14C]O3-2 2.749e-019 1.927e-019 -18.561 -18.715 -0.154 + CaH[14C]O2[18O]+ 1.953e-020 1.791e-020 -19.709 -19.747 -0.037 + CaH[14C][18O]O2+ 1.953e-020 1.791e-020 -19.709 -19.747 -0.037 + CaH[14C]O[18O]O+ 1.953e-020 1.791e-020 -19.709 -19.747 -0.037 + Ca[14C]O2[18O] 3.210e-021 3.216e-021 -20.493 -20.493 0.001 + H[14C][18O]O[18O]- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 + H[14C]O[18O]2- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 + H[14C][18O]2O- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 + [14C]O2[18O]-2 1.645e-021 1.153e-021 -20.784 -20.938 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 8.156e-016 + O[18O] 8.140e-016 8.153e-016 -15.089 -15.089 0.001 + [18O]2 8.120e-019 8.134e-019 -18.090 -18.090 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.49 -127.35 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.91 -21.42 -1.50 [14C][18O]2 + [14C]H4(g) -135.55 -138.41 -2.86 [14C]H4 + [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 + [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] + [18O]2(g) -15.80 -18.09 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.08 -12.92 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.22 -7.52 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.01 -4.82 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.91 -10.22 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.53 -125.39 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.70 -39.85 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.80 -12.69 -2.89 O2 + O[18O](g) -12.50 -15.39 -2.89 O[18O] + + +Reaction step 77. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 77 3.8500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.61e-002 + Calcite 3.54e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.18e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.48e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.06e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.96e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.44e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.01e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.43e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.46e-015 6.78e-018 9.60e-014 + Ca[14C]O2[18O](s) 2.13e-017 4.18e-020 5.91e-016 + Ca[14C]O[18O]2(s) 4.38e-020 8.57e-023 1.21e-018 + Ca[14C][18O]3(s) 2.99e-023 5.87e-026 8.31e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9856 permil + R(13C) 1.11453e-002 -3.1209 permil + R(14C) 9.70447e-014 8.2529 pmc + R(18O) H2O(l) 1.99520e-003 -4.9871 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(18O) O2(aq) 1.99520e-003 -4.9871 permil + R(13C) CO2(aq) 1.10656e-002 -10.255 permil + R(14C) CO2(aq) 9.56597e-014 8.1351 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9871 permil + R(13C) HCO3- 1.11618e-002 -1.6439 permil + R(14C) HCO3- 9.73314e-014 8.2773 pmc + R(18O) CO3-2 1.99520e-003 -4.9871 permil + R(13C) CO3-2 1.11458e-002 -3.0766 permil + R(14C) CO3-2 9.70523e-014 8.2535 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.11839e-002 0.3335 permil + R(14C) Calcite 9.77174e-014 8.3101 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2458e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6471e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.508e-005 6.489e-005 + [14C] 5.667e-016 5.650e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.358 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.374 -125.373 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.880e-040 + H2 1.440e-040 1.442e-040 -39.842 -39.841 0.001 +O(0) 4.002e-013 + O2 1.993e-013 1.996e-013 -12.701 -12.700 0.001 + O[18O] 7.953e-016 7.966e-016 -15.099 -15.099 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.330 -127.329 0.001 +[13C](4) 6.508e-005 + H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 + H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 + H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.393 -138.392 0.001 +[14C](4) 5.667e-016 + H[14C]O3- 4.577e-016 4.188e-016 -15.339 -15.378 -0.039 + [14C]O2 9.529e-017 9.545e-017 -16.021 -16.020 0.001 + CaH[14C]O3+ 9.669e-018 8.871e-018 -17.015 -17.052 -0.037 + H[14C][18O]O2- 9.133e-019 8.356e-019 -18.039 -18.078 -0.039 + H[14C]O[18O]O- 9.133e-019 8.356e-019 -18.039 -18.078 -0.039 + H[14C]O2[18O]- 9.133e-019 8.356e-019 -18.039 -18.078 -0.039 + Ca[14C]O3 5.300e-019 5.308e-019 -18.276 -18.275 0.001 + [14C]O[18O] 3.962e-019 3.969e-019 -18.402 -18.401 0.001 + [14C]O3-2 2.716e-019 1.904e-019 -18.566 -18.720 -0.154 + CaH[14C]O2[18O]+ 1.929e-020 1.770e-020 -19.715 -19.752 -0.037 + CaH[14C][18O]O2+ 1.929e-020 1.770e-020 -19.715 -19.752 -0.037 + CaH[14C]O[18O]O+ 1.929e-020 1.770e-020 -19.715 -19.752 -0.037 + Ca[14C]O2[18O] 3.172e-021 3.177e-021 -20.499 -20.498 0.001 + H[14C]O[18O]2- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 + H[14C][18O]2O- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 + H[14C][18O]O[18O]- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 + [14C]O2[18O]-2 1.626e-021 1.140e-021 -20.789 -20.943 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.969e-016 + O[18O] 7.953e-016 7.966e-016 -15.099 -15.099 0.001 + [18O]2 7.934e-019 7.947e-019 -18.101 -18.100 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.47 -127.33 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 + [14C]H4(g) -135.53 -138.39 -2.86 [14C]H4 + [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 + [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] + [18O]2(g) -15.81 -18.10 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.08 -12.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.51 -125.37 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.69 -39.84 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.81 -12.70 -2.89 O2 + O[18O](g) -12.51 -15.40 -2.89 O[18O] + + +Reaction step 78. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 78 3.9000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.66e-002 + Calcite 3.59e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.21e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.54e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.11e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.02e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.47e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.08e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.48e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.47e-015 6.62e-018 9.49e-014 + Ca[14C]O2[18O](s) 2.14e-017 4.08e-020 5.84e-016 + Ca[14C]O[18O]2(s) 4.39e-020 8.37e-023 1.20e-018 + Ca[14C][18O]3(s) 3.00e-023 5.73e-026 8.21e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9854 permil + R(13C) 1.11455e-002 -3.1005 permil + R(14C) 9.59004e-014 8.1556 pmc + R(18O) H2O(l) 1.99520e-003 -4.9869 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(18O) O2(aq) 1.99520e-003 -4.9869 permil + R(13C) CO2(aq) 1.10658e-002 -10.234 permil + R(14C) CO2(aq) 9.45318e-014 8.0392 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9869 permil + R(13C) HCO3- 1.11620e-002 -1.6235 permil + R(14C) HCO3- 9.61838e-014 8.1797 pmc + R(18O) CO3-2 1.99520e-003 -4.9869 permil + R(13C) CO3-2 1.11460e-002 -3.0562 permil + R(14C) CO3-2 9.59079e-014 8.1562 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.11842e-002 0.35399 permil + R(14C) Calcite 9.65651e-014 8.2121 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2471e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.727e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.509e-005 6.490e-005 + [14C] 5.600e-016 5.584e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.357 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.364 -125.363 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.896e-040 + H2 1.448e-040 1.450e-040 -39.839 -39.839 0.001 +O(0) 3.958e-013 + O2 1.971e-013 1.974e-013 -12.705 -12.705 0.001 + O[18O] 7.865e-016 7.878e-016 -15.104 -15.104 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.320 -127.319 0.001 +[13C](4) 6.509e-005 + H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.119e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.388 -138.388 0.001 +[14C](4) 5.600e-016 + H[14C]O3- 4.523e-016 4.139e-016 -15.345 -15.383 -0.039 + [14C]O2 9.417e-017 9.432e-017 -16.026 -16.025 0.001 + CaH[14C]O3+ 9.555e-018 8.766e-018 -17.020 -17.057 -0.037 + H[14C][18O]O2- 9.025e-019 8.258e-019 -18.045 -18.083 -0.039 + H[14C]O[18O]O- 9.025e-019 8.258e-019 -18.045 -18.083 -0.039 + H[14C]O2[18O]- 9.025e-019 8.258e-019 -18.045 -18.083 -0.039 + Ca[14C]O3 5.237e-019 5.246e-019 -18.281 -18.280 0.001 + [14C]O[18O] 3.916e-019 3.922e-019 -18.407 -18.406 0.001 + [14C]O3-2 2.684e-019 1.881e-019 -18.571 -18.726 -0.154 + CaH[14C]O2[18O]+ 1.906e-020 1.749e-020 -19.720 -19.757 -0.037 + CaH[14C][18O]O2+ 1.906e-020 1.749e-020 -19.720 -19.757 -0.037 + CaH[14C]O[18O]O+ 1.906e-020 1.749e-020 -19.720 -19.757 -0.037 + Ca[14C]O2[18O] 3.135e-021 3.140e-021 -20.504 -20.503 0.001 + H[14C][18O]2O- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 + H[14C][18O]O[18O]- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 + H[14C]O[18O]2- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 + [14C]O2[18O]-2 1.607e-021 1.126e-021 -20.794 -20.948 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.881e-016 + O[18O] 7.865e-016 7.878e-016 -15.104 -15.104 0.001 + [18O]2 7.846e-019 7.859e-019 -18.105 -18.105 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.46 -127.32 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.92 -21.43 -1.50 [14C][18O]2 + [14C]H4(g) -135.53 -138.39 -2.86 [14C]H4 + [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 + [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] + [18O]2(g) -15.81 -18.10 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.09 -12.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.50 -125.36 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.69 -39.84 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.81 -12.70 -2.89 O2 + O[18O](g) -12.51 -15.40 -2.89 O[18O] + + +Reaction step 79. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 79 3.9500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.71e-002 + Calcite 3.64e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.24e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.60e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.15e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.07e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.51e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.15e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.52e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.48e-015 6.47e-018 9.38e-014 + Ca[14C]O2[18O](s) 2.14e-017 3.98e-020 5.78e-016 + Ca[14C]O[18O]2(s) 4.39e-020 8.18e-023 1.19e-018 + Ca[14C][18O]3(s) 3.01e-023 5.59e-026 8.11e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9853 permil + R(13C) 1.11458e-002 -3.0805 permil + R(14C) 9.47828e-014 8.0605 pmc + R(18O) H2O(l) 1.99520e-003 -4.9868 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(18O) O2(aq) 1.99520e-003 -4.9868 permil + R(13C) CO2(aq) 1.10660e-002 -10.214 permil + R(14C) CO2(aq) 9.34301e-014 7.9455 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9868 permil + R(13C) HCO3- 1.11623e-002 -1.6035 permil + R(14C) HCO3- 9.50628e-014 8.0843 pmc + R(18O) CO3-2 1.99520e-003 -4.9868 permil + R(13C) CO3-2 1.11463e-002 -3.0363 permil + R(14C) CO3-2 9.47902e-014 8.0612 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.11844e-002 0.374 permil + R(14C) Calcite 9.54398e-014 8.1164 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2802e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6158e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.509e-005 6.490e-005 + [14C] 5.535e-016 5.519e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.352 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.330 -125.329 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.953e-040 + H2 1.477e-040 1.479e-040 -39.831 -39.830 0.001 +O(0) 3.805e-013 + O2 1.895e-013 1.898e-013 -12.722 -12.722 0.001 + O[18O] 7.561e-016 7.574e-016 -15.121 -15.121 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.286 -127.285 0.001 +[13C](4) 6.509e-005 + H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.359 -138.359 0.001 +[14C](4) 5.535e-016 + H[14C]O3- 4.471e-016 4.091e-016 -15.350 -15.388 -0.039 + [14C]O2 9.307e-017 9.322e-017 -16.031 -16.030 0.001 + CaH[14C]O3+ 9.444e-018 8.664e-018 -17.025 -17.062 -0.037 + H[14C][18O]O2- 8.920e-019 8.162e-019 -18.050 -18.088 -0.039 + H[14C]O[18O]O- 8.920e-019 8.162e-019 -18.050 -18.088 -0.039 + H[14C]O2[18O]- 8.920e-019 8.162e-019 -18.050 -18.088 -0.039 + Ca[14C]O3 5.176e-019 5.185e-019 -18.286 -18.285 0.001 + [14C]O[18O] 3.870e-019 3.876e-019 -18.412 -18.412 0.001 + [14C]O3-2 2.653e-019 1.859e-019 -18.576 -18.731 -0.154 + CaH[14C]O2[18O]+ 1.884e-020 1.729e-020 -19.725 -19.762 -0.037 + CaH[14C][18O]O2+ 1.884e-020 1.729e-020 -19.725 -19.762 -0.037 + CaH[14C]O[18O]O+ 1.884e-020 1.729e-020 -19.725 -19.762 -0.037 + Ca[14C]O2[18O] 3.098e-021 3.103e-021 -20.509 -20.508 0.001 + H[14C][18O]O[18O]- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 + H[14C]O[18O]2- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 + H[14C][18O]2O- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 + [14C]O2[18O]-2 1.588e-021 1.113e-021 -20.799 -20.953 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.576e-016 + O[18O] 7.561e-016 7.574e-016 -15.121 -15.121 0.001 + [18O]2 7.543e-019 7.556e-019 -18.122 -18.122 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.43 -127.29 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.93 -21.43 -1.50 [14C][18O]2 + [14C]H4(g) -135.50 -138.36 -2.86 [14C]H4 + [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 + [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] + [18O]2(g) -15.83 -18.12 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.09 -12.94 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.24 -7.54 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.03 -4.84 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.93 -10.24 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.47 -125.33 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.68 -39.83 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.83 -12.72 -2.89 O2 + O[18O](g) -12.53 -15.42 -2.89 O[18O] + + +Reaction step 80. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 80 4.0000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.76e-002 + Calcite 3.69e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.27e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.67e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.19e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.13e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.54e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.22e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.57e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.48e-015 6.32e-018 9.27e-014 + Ca[14C]O2[18O](s) 2.14e-017 3.89e-020 5.71e-016 + Ca[14C]O[18O]2(s) 4.40e-020 7.99e-023 1.17e-018 + Ca[14C][18O]3(s) 3.01e-023 5.47e-026 8.02e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9851 permil + R(13C) 1.11460e-002 -3.061 permil + R(14C) 9.36909e-014 7.9677 pmc + R(18O) H2O(l) 1.99520e-003 -4.9867 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(18O) O2(aq) 1.99520e-003 -4.9867 permil + R(13C) CO2(aq) 1.10662e-002 -10.195 permil + R(14C) CO2(aq) 9.23538e-014 7.854 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9867 permil + R(13C) HCO3- 1.11625e-002 -1.584 permil + R(14C) HCO3- 9.39677e-014 7.9912 pmc + R(18O) CO3-2 1.99520e-003 -4.9867 permil + R(13C) CO3-2 1.11465e-002 -3.0168 permil + R(14C) CO3-2 9.36982e-014 7.9683 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.11846e-002 0.39355 permil + R(14C) Calcite 9.43404e-014 8.0229 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.643e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.509e-005 6.490e-005 + [14C] 5.471e-016 5.455e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.355 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.347 -125.347 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.924e-040 + H2 1.462e-040 1.464e-040 -39.835 -39.834 0.001 +O(0) 3.882e-013 + O2 1.933e-013 1.937e-013 -12.714 -12.713 0.001 + O[18O] 7.715e-016 7.728e-016 -15.113 -15.112 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.303 -127.303 0.001 +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.382 -138.381 0.001 +[14C](4) 5.471e-016 + H[14C]O3- 4.419e-016 4.043e-016 -15.355 -15.393 -0.039 + [14C]O2 9.200e-017 9.215e-017 -16.036 -16.036 0.001 + CaH[14C]O3+ 9.335e-018 8.564e-018 -17.030 -17.067 -0.037 + H[14C][18O]O2- 8.817e-019 8.068e-019 -18.055 -18.093 -0.039 + H[14C]O[18O]O- 8.817e-019 8.068e-019 -18.055 -18.093 -0.039 + H[14C]O2[18O]- 8.817e-019 8.068e-019 -18.055 -18.093 -0.039 + Ca[14C]O3 5.116e-019 5.125e-019 -18.291 -18.290 0.001 + [14C]O[18O] 3.825e-019 3.832e-019 -18.417 -18.417 0.001 + [14C]O3-2 2.622e-019 1.838e-019 -18.581 -18.736 -0.154 + CaH[14C]O2[18O]+ 1.863e-020 1.709e-020 -19.730 -19.767 -0.037 + CaH[14C][18O]O2+ 1.863e-020 1.709e-020 -19.730 -19.767 -0.037 + CaH[14C]O[18O]O+ 1.863e-020 1.709e-020 -19.730 -19.767 -0.037 + Ca[14C]O2[18O] 3.063e-021 3.068e-021 -20.514 -20.513 0.001 + H[14C]O[18O]2- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 + H[14C][18O]2O- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 + H[14C][18O]O[18O]- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 + [14C]O2[18O]-2 1.570e-021 1.100e-021 -20.804 -20.959 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.731e-016 + O[18O] 7.715e-016 7.728e-016 -15.113 -15.112 0.001 + [18O]2 7.697e-019 7.709e-019 -18.114 -18.113 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.44 -127.30 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.93 -21.44 -1.50 [14C][18O]2 + [14C]H4(g) -135.52 -138.38 -2.86 [14C]H4 + [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 + [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] + [18O]2(g) -15.82 -18.11 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.10 -12.94 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.24 -7.54 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.03 -4.84 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.93 -10.24 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.49 -125.35 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.68 -39.83 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.82 -12.71 -2.89 O2 + O[18O](g) -12.52 -15.41 -2.89 O[18O] + + +Reaction step 81. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 81 4.0500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.81e-002 + Calcite 3.74e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.30e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.73e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.23e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.18e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.58e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.29e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.62e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.49e-015 6.17e-018 9.17e-014 + Ca[14C]O2[18O](s) 2.15e-017 3.80e-020 5.64e-016 + Ca[14C]O[18O]2(s) 4.41e-020 7.81e-023 1.16e-018 + Ca[14C][18O]3(s) 3.02e-023 5.34e-026 7.93e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.985 permil + R(13C) 1.11462e-002 -3.042 permil + R(14C) 9.26239e-014 7.8769 pmc + R(18O) H2O(l) 1.99520e-003 -4.9865 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(18O) O2(aq) 1.99520e-003 -4.9865 permil + R(13C) CO2(aq) 1.10664e-002 -10.176 permil + R(14C) CO2(aq) 9.13021e-014 7.7645 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9865 permil + R(13C) HCO3- 1.11627e-002 -1.5649 permil + R(14C) HCO3- 9.28976e-014 7.9002 pmc + R(18O) CO3-2 1.99520e-003 -4.9865 permil + R(13C) CO3-2 1.11467e-002 -2.9977 permil + R(14C) CO3-2 9.26312e-014 7.8776 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.11848e-002 0.41265 permil + R(14C) Calcite 9.32660e-014 7.9315 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2451e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7978e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.509e-005 6.490e-005 + [14C] 5.409e-016 5.393e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.355 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.348 -125.348 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.921e-040 + H2 1.461e-040 1.463e-040 -39.835 -39.835 0.001 +O(0) 3.888e-013 + O2 1.936e-013 1.939e-013 -12.713 -12.712 0.001 + O[18O] 7.726e-016 7.739e-016 -15.112 -15.111 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.304 -127.304 0.001 +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O[18O]O- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.388 -138.387 0.001 +[14C](4) 5.409e-016 + H[14C]O3- 4.369e-016 3.997e-016 -15.360 -15.398 -0.039 + [14C]O2 9.095e-017 9.110e-017 -16.041 -16.040 0.001 + CaH[14C]O3+ 9.229e-018 8.467e-018 -17.035 -17.072 -0.037 + H[14C][18O]O2- 8.717e-019 7.976e-019 -18.060 -18.098 -0.039 + H[14C]O[18O]O- 8.717e-019 7.976e-019 -18.060 -18.098 -0.039 + H[14C]O2[18O]- 8.717e-019 7.976e-019 -18.060 -18.098 -0.039 + Ca[14C]O3 5.058e-019 5.067e-019 -18.296 -18.295 0.001 + [14C]O[18O] 3.782e-019 3.788e-019 -18.422 -18.422 0.001 + [14C]O3-2 2.593e-019 1.817e-019 -18.586 -18.741 -0.154 + CaH[14C]O2[18O]+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 + CaH[14C][18O]O2+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 + CaH[14C]O[18O]O+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 + Ca[14C]O2[18O] 3.028e-021 3.033e-021 -20.519 -20.518 0.001 + H[14C][18O]2O- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 + H[14C][18O]O[18O]- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 + H[14C]O[18O]2- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 + [14C]O2[18O]-2 1.552e-021 1.088e-021 -20.809 -20.964 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.742e-016 + O[18O] 7.726e-016 7.739e-016 -15.112 -15.111 0.001 + [18O]2 7.708e-019 7.720e-019 -18.113 -18.112 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.44 -127.30 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.94 -21.44 -1.50 [14C][18O]2 + [14C]H4(g) -135.53 -138.39 -2.86 [14C]H4 + [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 + [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] + [18O]2(g) -15.82 -18.11 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.10 -12.95 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.25 -7.55 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.04 -4.85 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.94 -10.25 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.49 -125.35 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.68 -39.83 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.82 -12.71 -2.89 O2 + O[18O](g) -12.52 -15.41 -2.89 O[18O] + + +Reaction step 82. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 82 4.1000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.86e-002 + Calcite 3.79e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.33e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.79e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.28e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.24e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.61e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.36e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.67e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.49e-015 6.04e-018 9.06e-014 + Ca[14C]O2[18O](s) 2.15e-017 3.72e-020 5.58e-016 + Ca[14C]O[18O]2(s) 4.42e-020 7.63e-023 1.15e-018 + Ca[14C][18O]3(s) 3.02e-023 5.22e-026 7.84e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9849 permil + R(13C) 1.11464e-002 -3.0234 permil + R(14C) 9.15810e-014 7.7882 pmc + R(18O) H2O(l) 1.99520e-003 -4.9864 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.9864 permil + R(13C) CO2(aq) 1.10666e-002 -10.158 permil + R(14C) CO2(aq) 9.02740e-014 7.6771 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9864 permil + R(13C) HCO3- 1.11629e-002 -1.5463 permil + R(14C) HCO3- 9.18516e-014 7.8113 pmc + R(18O) CO3-2 1.99520e-003 -4.9864 permil + R(13C) CO3-2 1.11469e-002 -2.9791 permil + R(14C) CO3-2 9.15881e-014 7.7888 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.11850e-002 0.43133 permil + R(14C) Calcite 9.22158e-014 7.8422 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2444e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5865e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.509e-005 6.490e-005 + [14C] 5.348e-016 5.332e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.346 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.280 -125.280 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.039e-040 + H2 1.519e-040 1.522e-040 -39.818 -39.818 0.001 +O(0) 3.594e-013 + O2 1.790e-013 1.793e-013 -12.747 -12.746 0.001 + O[18O] 7.142e-016 7.154e-016 -15.146 -15.145 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.236 -127.235 0.001 +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 + H[13C]O2[18O]- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.325 -138.324 0.001 +[14C](4) 5.348e-016 + H[14C]O3- 4.320e-016 3.952e-016 -15.365 -15.403 -0.039 + [14C]O2 8.992e-017 9.007e-017 -16.046 -16.045 0.001 + CaH[14C]O3+ 9.125e-018 8.372e-018 -17.040 -17.077 -0.037 + H[14C][18O]O2- 8.619e-019 7.886e-019 -18.065 -18.103 -0.039 + H[14C]O[18O]O- 8.619e-019 7.886e-019 -18.065 -18.103 -0.039 + H[14C]O2[18O]- 8.619e-019 7.886e-019 -18.065 -18.103 -0.039 + Ca[14C]O3 5.001e-019 5.009e-019 -18.301 -18.300 0.001 + [14C]O[18O] 3.739e-019 3.745e-019 -18.427 -18.426 0.001 + [14C]O3-2 2.563e-019 1.797e-019 -18.591 -18.746 -0.154 + CaH[14C]O2[18O]+ 1.821e-020 1.670e-020 -19.740 -19.777 -0.037 + CaH[14C][18O]O2+ 1.821e-020 1.670e-020 -19.740 -19.777 -0.037 + CaH[14C]O[18O]O+ 1.821e-020 1.670e-020 -19.740 -19.777 -0.037 + Ca[14C]O2[18O] 2.994e-021 2.998e-021 -20.524 -20.523 0.001 + H[14C][18O]O[18O]- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 + H[14C]O[18O]2- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 + H[14C][18O]2O- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 + [14C]O2[18O]-2 1.534e-021 1.075e-021 -20.814 -20.968 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.156e-016 + O[18O] 7.142e-016 7.154e-016 -15.146 -15.145 0.001 + [18O]2 7.125e-019 7.137e-019 -18.147 -18.146 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.38 -127.24 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.94 -21.45 -1.50 [14C][18O]2 + [14C]H4(g) -135.46 -138.32 -2.86 [14C]H4 + [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 + [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] + [18O]2(g) -15.86 -18.15 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.11 -12.95 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.25 -7.55 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.04 -4.85 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.94 -10.25 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.42 -125.28 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.67 -39.82 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.85 -12.75 -2.89 O2 + O[18O](g) -12.55 -15.45 -2.89 O[18O] + + +Reaction step 83. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 83 4.1500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.91e-002 + Calcite 3.84e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.36e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.85e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.32e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.29e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.64e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.43e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.71e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.50e-015 5.90e-018 8.96e-014 + Ca[14C]O2[18O](s) 2.16e-017 3.63e-020 5.52e-016 + Ca[14C]O[18O]2(s) 4.42e-020 7.46e-023 1.13e-018 + Ca[14C][18O]3(s) 3.03e-023 5.10e-026 7.75e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9847 permil + R(13C) 1.11466e-002 -3.0052 permil + R(14C) 9.05612e-014 7.7015 pmc + R(18O) H2O(l) 1.99520e-003 -4.9862 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.9862 permil + R(13C) CO2(aq) 1.10668e-002 -10.14 permil + R(14C) CO2(aq) 8.92688e-014 7.5916 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9862 permil + R(13C) HCO3- 1.11631e-002 -1.528 permil + R(14C) HCO3- 9.08288e-014 7.7243 pmc + R(18O) CO3-2 1.99520e-003 -4.9862 permil + R(13C) CO3-2 1.11471e-002 -2.9609 permil + R(14C) CO3-2 9.05683e-014 7.7021 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.11852e-002 0.44959 permil + R(14C) Calcite 9.11890e-014 7.7549 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2449e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6815e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.509e-005 6.490e-005 + [14C] 5.288e-016 5.273e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.343 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.253 -125.252 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.086e-040 + H2 1.543e-040 1.546e-040 -39.812 -39.811 0.001 +O(0) 3.483e-013 + O2 1.735e-013 1.738e-013 -12.761 -12.760 0.001 + O[18O] 6.922e-016 6.934e-016 -15.160 -15.159 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.209 -127.208 0.001 +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 + H[13C][18O]O2- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.302 -138.302 0.001 +[14C](4) 5.288e-016 + H[14C]O3- 4.272e-016 3.908e-016 -15.369 -15.408 -0.039 + [14C]O2 8.892e-017 8.907e-017 -16.051 -16.050 0.001 + CaH[14C]O3+ 9.023e-018 8.278e-018 -17.045 -17.082 -0.037 + H[14C][18O]O2- 8.523e-019 7.798e-019 -18.069 -18.108 -0.039 + H[14C]O[18O]O- 8.523e-019 7.798e-019 -18.069 -18.108 -0.039 + H[14C]O2[18O]- 8.523e-019 7.798e-019 -18.069 -18.108 -0.039 + Ca[14C]O3 4.946e-019 4.954e-019 -18.306 -18.305 0.001 + [14C]O[18O] 3.698e-019 3.704e-019 -18.432 -18.431 0.001 + [14C]O3-2 2.535e-019 1.777e-019 -18.596 -18.750 -0.154 + CaH[14C]O2[18O]+ 1.800e-020 1.652e-020 -19.745 -19.782 -0.037 + CaH[14C][18O]O2+ 1.800e-020 1.652e-020 -19.745 -19.782 -0.037 + CaH[14C]O[18O]O+ 1.800e-020 1.652e-020 -19.745 -19.782 -0.037 + Ca[14C]O2[18O] 2.960e-021 2.965e-021 -20.529 -20.528 0.001 + H[14C]O[18O]2- 1.700e-021 1.556e-021 -20.769 -20.808 -0.039 + H[14C][18O]2O- 1.700e-021 1.556e-021 -20.769 -20.808 -0.039 + H[14C][18O]O[18O]- 1.700e-021 1.556e-021 -20.769 -20.808 -0.039 + [14C]O2[18O]-2 1.517e-021 1.063e-021 -20.819 -20.973 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 6.936e-016 + O[18O] 6.922e-016 6.934e-016 -15.160 -15.159 0.001 + [18O]2 6.906e-019 6.917e-019 -18.161 -18.160 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.35 -127.21 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.95 -21.45 -1.50 [14C][18O]2 + [14C]H4(g) -135.44 -138.30 -2.86 [14C]H4 + [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 + [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] + [18O]2(g) -15.87 -18.16 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.11 -12.96 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.26 -7.56 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.39 -125.25 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.66 -39.81 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.87 -12.76 -2.89 O2 + O[18O](g) -12.57 -15.46 -2.89 O[18O] + + +Reaction step 84. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 84 4.2000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.96e-002 + Calcite 3.89e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.39e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.91e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.36e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.35e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.68e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.50e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.76e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.51e-015 5.77e-018 8.86e-014 + Ca[14C]O2[18O](s) 2.16e-017 3.55e-020 5.46e-016 + Ca[14C]O[18O]2(s) 4.43e-020 7.30e-023 1.12e-018 + Ca[14C][18O]3(s) 3.03e-023 4.99e-026 7.67e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9846 permil + R(13C) 1.11468e-002 -2.9874 permil + R(14C) 8.95639e-014 7.6167 pmc + R(18O) H2O(l) 1.99520e-003 -4.9861 permil + R(18O) OH- 1.92124e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.9861 permil + R(13C) CO2(aq) 1.10670e-002 -10.122 permil + R(14C) CO2(aq) 8.82858e-014 7.508 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9861 permil + R(13C) HCO3- 1.11633e-002 -1.5102 permil + R(14C) HCO3- 8.98286e-014 7.6392 pmc + R(18O) CO3-2 1.99520e-003 -4.9861 permil + R(13C) CO3-2 1.11473e-002 -2.9431 permil + R(14C) CO3-2 8.95709e-014 7.6173 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.11854e-002 0.46744 permil + R(14C) Calcite 9.01848e-014 7.6695 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2793e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7319e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.509e-005 6.490e-005 + [14C] 5.230e-016 5.215e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.349 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.302 -125.301 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.002e-040 + H2 1.501e-040 1.503e-040 -39.824 -39.823 0.001 +O(0) 3.683e-013 + O2 1.834e-013 1.837e-013 -12.737 -12.736 0.001 + O[18O] 7.320e-016 7.332e-016 -15.136 -15.135 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.258 -127.257 0.001 +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 + H[13C]O[18O]O- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.356 -138.355 0.001 +[14C](4) 5.230e-016 + H[14C]O3- 4.224e-016 3.865e-016 -15.374 -15.413 -0.039 + [14C]O2 8.794e-017 8.809e-017 -16.056 -16.055 0.001 + CaH[14C]O3+ 8.924e-018 8.187e-018 -17.049 -17.087 -0.037 + H[14C][18O]O2- 8.429e-019 7.712e-019 -18.074 -18.113 -0.039 + H[14C]O[18O]O- 8.429e-019 7.712e-019 -18.074 -18.113 -0.039 + H[14C]O2[18O]- 8.429e-019 7.712e-019 -18.074 -18.113 -0.039 + Ca[14C]O3 4.891e-019 4.899e-019 -18.311 -18.310 0.001 + [14C]O[18O] 3.657e-019 3.663e-019 -18.437 -18.436 0.001 + [14C]O3-2 2.507e-019 1.757e-019 -18.601 -18.755 -0.154 + CaH[14C]O2[18O]+ 1.780e-020 1.634e-020 -19.749 -19.787 -0.037 + CaH[14C][18O]O2+ 1.780e-020 1.634e-020 -19.749 -19.787 -0.037 + CaH[14C]O[18O]O+ 1.780e-020 1.634e-020 -19.749 -19.787 -0.037 + Ca[14C]O2[18O] 2.928e-021 2.932e-021 -20.533 -20.533 0.001 + H[14C][18O]2O- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 + H[14C][18O]O[18O]- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 + H[14C]O[18O]2- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 + [14C]O2[18O]-2 1.501e-021 1.052e-021 -20.824 -20.978 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.334e-016 + O[18O] 7.320e-016 7.332e-016 -15.136 -15.135 0.001 + [18O]2 7.302e-019 7.314e-019 -18.137 -18.136 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.40 -127.26 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.95 -21.46 -1.50 [14C][18O]2 + [14C]H4(g) -135.49 -138.35 -2.86 [14C]H4 + [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 + [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] + [18O]2(g) -15.85 -18.14 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.12 -12.96 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.26 -7.56 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.44 -125.30 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.67 -39.82 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.84 -12.74 -2.89 O2 + O[18O](g) -12.54 -15.44 -2.89 O[18O] + + +Reaction step 85. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 85 4.2500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.01e-002 + Calcite 3.94e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.42e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.98e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.40e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.40e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.71e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.57e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.81e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.51e-015 5.65e-018 8.77e-014 + Ca[14C]O2[18O](s) 2.16e-017 3.48e-020 5.40e-016 + Ca[14C]O[18O]2(s) 4.44e-020 7.14e-023 1.11e-018 + Ca[14C][18O]3(s) 3.04e-023 4.88e-026 7.58e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9844 permil + R(13C) 1.11470e-002 -2.97 permil + R(14C) 8.85884e-014 7.5337 pmc + R(18O) H2O(l) 1.99520e-003 -4.986 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.986 permil + R(13C) CO2(aq) 1.10672e-002 -10.105 permil + R(14C) CO2(aq) 8.73241e-014 7.4262 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.986 permil + R(13C) HCO3- 1.11635e-002 -1.4928 permil + R(14C) HCO3- 8.88501e-014 7.556 pmc + R(18O) CO3-2 1.99520e-003 -4.986 permil + R(13C) CO3-2 1.11475e-002 -2.9257 permil + R(14C) CO3-2 8.85953e-014 7.5343 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.11856e-002 0.48491 permil + R(14C) Calcite 8.92025e-014 7.586 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.251e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7241e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.509e-005 6.490e-005 + [14C] 5.173e-016 5.158e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.361 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.397 -125.397 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.840e-040 + H2 1.420e-040 1.423e-040 -39.848 -39.847 0.001 +O(0) 4.113e-013 + O2 2.048e-013 2.052e-013 -12.689 -12.688 0.001 + O[18O] 8.174e-016 8.187e-016 -15.088 -15.087 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.353 -127.353 0.001 +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 + H[13C]O2[18O]- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.456 -138.456 0.001 +[14C](4) 5.173e-016 + H[14C]O3- 4.178e-016 3.823e-016 -15.379 -15.418 -0.039 + [14C]O2 8.699e-017 8.713e-017 -16.061 -16.060 0.001 + CaH[14C]O3+ 8.827e-018 8.098e-018 -17.054 -17.092 -0.037 + H[14C][18O]O2- 8.337e-019 7.628e-019 -18.079 -18.118 -0.039 + H[14C]O[18O]O- 8.337e-019 7.628e-019 -18.079 -18.118 -0.039 + H[14C]O2[18O]- 8.337e-019 7.628e-019 -18.079 -18.118 -0.039 + Ca[14C]O3 4.838e-019 4.846e-019 -18.315 -18.315 0.001 + [14C]O[18O] 3.617e-019 3.623e-019 -18.442 -18.441 0.001 + [14C]O3-2 2.480e-019 1.738e-019 -18.606 -18.760 -0.154 + CaH[14C]O2[18O]+ 1.761e-020 1.616e-020 -19.754 -19.792 -0.037 + CaH[14C][18O]O2+ 1.761e-020 1.616e-020 -19.754 -19.792 -0.037 + CaH[14C]O[18O]O+ 1.761e-020 1.616e-020 -19.754 -19.792 -0.037 + Ca[14C]O2[18O] 2.896e-021 2.900e-021 -20.538 -20.538 0.001 + H[14C][18O]O[18O]- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 + H[14C]O[18O]2- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 + H[14C][18O]2O- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 + [14C]O2[18O]-2 1.484e-021 1.040e-021 -20.829 -20.983 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 8.190e-016 + O[18O] 8.174e-016 8.187e-016 -15.088 -15.087 0.001 + [18O]2 8.154e-019 8.168e-019 -18.089 -18.088 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.49 -127.35 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 + [14C]H4(g) -135.60 -138.46 -2.86 [14C]H4 + [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 + [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] + [18O]2(g) -15.80 -18.09 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.54 -125.40 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.70 -39.85 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.80 -12.69 -2.89 O2 + O[18O](g) -12.50 -15.39 -2.89 O[18O] + + +Reaction step 86. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 86 4.3000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.06e-002 + Calcite 3.99e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.45e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.04e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.45e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.46e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.75e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.64e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.86e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.52e-015 5.52e-018 8.67e-014 + Ca[14C]O2[18O](s) 2.17e-017 3.40e-020 5.34e-016 + Ca[14C]O[18O]2(s) 4.45e-020 6.98e-023 1.10e-018 + Ca[14C][18O]3(s) 3.04e-023 4.78e-026 7.50e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9843 permil + R(13C) 1.11472e-002 -2.953 permil + R(14C) 8.76339e-014 7.4526 pmc + R(18O) H2O(l) 1.99520e-003 -4.9858 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.9858 permil + R(13C) CO2(aq) 1.10674e-002 -10.088 permil + R(14C) CO2(aq) 8.63832e-014 7.3462 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9858 permil + R(13C) HCO3- 1.11637e-002 -1.4757 permil + R(14C) HCO3- 8.78928e-014 7.4746 pmc + R(18O) CO3-2 1.99520e-003 -4.9858 permil + R(13C) CO3-2 1.11477e-002 -2.9087 permil + R(14C) CO3-2 8.76407e-014 7.4532 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.11858e-002 0.502 permil + R(14C) Calcite 8.82413e-014 7.5042 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2601e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5831e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.509e-005 6.490e-005 + [14C] 5.117e-016 5.102e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.359 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.383 -125.382 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.864e-040 + H2 1.432e-040 1.434e-040 -39.844 -39.843 0.001 +O(0) 4.045e-013 + O2 2.014e-013 2.018e-013 -12.696 -12.695 0.001 + O[18O] 8.038e-016 8.051e-016 -15.095 -15.094 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.339 -127.338 0.001 +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 + H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.446 -138.446 0.001 +[14C](4) 5.117e-016 + H[14C]O3- 4.133e-016 3.782e-016 -15.384 -15.422 -0.039 + [14C]O2 8.605e-017 8.619e-017 -16.065 -16.065 0.001 + CaH[14C]O3+ 8.732e-018 8.011e-018 -17.059 -17.096 -0.037 + H[14C][18O]O2- 8.247e-019 7.546e-019 -18.084 -18.122 -0.039 + H[14C]O[18O]O- 8.247e-019 7.546e-019 -18.084 -18.122 -0.039 + H[14C]O2[18O]- 8.247e-019 7.546e-019 -18.084 -18.122 -0.039 + Ca[14C]O3 4.786e-019 4.794e-019 -18.320 -18.319 0.001 + [14C]O[18O] 3.578e-019 3.584e-019 -18.446 -18.446 0.001 + [14C]O3-2 2.453e-019 1.719e-019 -18.610 -18.765 -0.154 + CaH[14C]O2[18O]+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 + CaH[14C][18O]O2+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 + CaH[14C]O[18O]O+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 + Ca[14C]O2[18O] 2.865e-021 2.869e-021 -20.543 -20.542 0.001 + H[14C]O[18O]2- 1.645e-021 1.506e-021 -20.784 -20.822 -0.039 + H[14C][18O]2O- 1.645e-021 1.506e-021 -20.784 -20.822 -0.039 + H[14C][18O]O[18O]- 1.645e-021 1.506e-021 -20.784 -20.822 -0.039 + [14C]O2[18O]-2 1.468e-021 1.029e-021 -20.833 -20.988 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 8.054e-016 + O[18O] 8.038e-016 8.051e-016 -15.095 -15.094 0.001 + [18O]2 8.019e-019 8.032e-019 -18.096 -18.095 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.48 -127.34 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 + [14C]H4(g) -135.59 -138.45 -2.86 [14C]H4 + [14C]O2(g) -14.60 -16.06 -1.47 [14C]O2 + [14C]O[18O](g) -16.98 -18.76 -1.79 [14C]O[18O] + [18O]2(g) -15.80 -18.10 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.52 -125.38 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.69 -39.84 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.80 -12.70 -2.89 O2 + O[18O](g) -12.50 -15.40 -2.89 O[18O] + + +Reaction step 87. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 87 4.3500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.11e-002 + Calcite 4.04e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.48e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.10e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.49e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.51e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.78e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.71e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.90e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.52e-015 5.41e-018 8.58e-014 + Ca[14C]O2[18O](s) 2.17e-017 3.33e-020 5.28e-016 + Ca[14C]O[18O]2(s) 4.45e-020 6.83e-023 1.08e-018 + Ca[14C][18O]3(s) 3.05e-023 4.68e-026 7.42e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9842 permil + R(13C) 1.11474e-002 -2.9363 permil + R(14C) 8.66997e-014 7.3731 pmc + R(18O) H2O(l) 1.99520e-003 -4.9857 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.9857 permil + R(13C) CO2(aq) 1.10676e-002 -10.071 permil + R(14C) CO2(aq) 8.54624e-014 7.2679 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9857 permil + R(13C) HCO3- 1.11639e-002 -1.459 permil + R(14C) HCO3- 8.69559e-014 7.3949 pmc + R(18O) CO3-2 1.99520e-003 -4.9857 permil + R(13C) CO3-2 1.11479e-002 -2.892 permil + R(14C) CO3-2 8.67065e-014 7.3737 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.11860e-002 0.51873 permil + R(14C) Calcite 8.73007e-014 7.4242 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2714e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.845e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.510e-005 6.491e-005 + [14C] 5.063e-016 5.048e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.364 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.426 -125.425 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.794e-040 + H2 1.397e-040 1.399e-040 -39.855 -39.854 0.001 +O(0) 4.251e-013 + O2 2.117e-013 2.121e-013 -12.674 -12.674 0.001 + O[18O] 8.448e-016 8.462e-016 -15.073 -15.073 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.382 -127.381 0.001 +[13C](4) 6.510e-005 + H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 + H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.494 -138.494 0.001 +[14C](4) 5.063e-016 + H[14C]O3- 4.089e-016 3.742e-016 -15.388 -15.427 -0.039 + [14C]O2 8.513e-017 8.527e-017 -16.070 -16.069 0.001 + CaH[14C]O3+ 8.638e-018 7.925e-018 -17.064 -17.101 -0.037 + H[14C][18O]O2- 8.159e-019 7.466e-019 -18.088 -18.127 -0.039 + H[14C]O[18O]O- 8.159e-019 7.466e-019 -18.088 -18.127 -0.039 + H[14C]O2[18O]- 8.159e-019 7.466e-019 -18.088 -18.127 -0.039 + Ca[14C]O3 4.735e-019 4.742e-019 -18.325 -18.324 0.001 + [14C]O[18O] 3.540e-019 3.546e-019 -18.451 -18.450 0.001 + [14C]O3-2 2.427e-019 1.701e-019 -18.615 -18.769 -0.154 + CaH[14C]O2[18O]+ 1.724e-020 1.581e-020 -19.764 -19.801 -0.037 + CaH[14C][18O]O2+ 1.724e-020 1.581e-020 -19.764 -19.801 -0.037 + CaH[14C]O[18O]O+ 1.724e-020 1.581e-020 -19.764 -19.801 -0.037 + Ca[14C]O2[18O] 2.834e-021 2.839e-021 -20.548 -20.547 0.001 + H[14C][18O]2O- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 + H[14C][18O]O[18O]- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 + H[14C]O[18O]2- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 + [14C]O2[18O]-2 1.453e-021 1.018e-021 -20.838 -20.992 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 8.465e-016 + O[18O] 8.448e-016 8.462e-016 -15.073 -15.073 0.001 + [18O]2 8.428e-019 8.442e-019 -18.074 -18.074 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.52 -127.38 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 + [14C]H4(g) -135.63 -138.49 -2.86 [14C]H4 + [14C]O2(g) -14.60 -16.07 -1.47 [14C]O2 + [14C]O[18O](g) -16.98 -18.77 -1.79 [14C]O[18O] + [18O]2(g) -15.78 -18.07 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.13 -12.97 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.28 -7.57 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.07 -4.87 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.57 -125.43 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.70 -39.85 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.78 -12.67 -2.89 O2 + O[18O](g) -12.48 -15.37 -2.89 O[18O] + + +Reaction step 88. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 88 4.4000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.16e-002 + Calcite 4.08e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.52e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.16e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.53e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.57e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.81e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.78e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.95e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.53e-015 5.29e-018 8.49e-014 + Ca[14C]O2[18O](s) 2.17e-017 3.26e-020 5.23e-016 + Ca[14C]O[18O]2(s) 4.46e-020 6.69e-023 1.07e-018 + Ca[14C][18O]3(s) 3.05e-023 4.58e-026 7.34e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.984 permil + R(13C) 1.11476e-002 -2.92 permil + R(14C) 8.57852e-014 7.2954 pmc + R(18O) H2O(l) 1.99520e-003 -4.9856 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.9856 permil + R(13C) CO2(aq) 1.10678e-002 -10.055 permil + R(14C) CO2(aq) 8.45609e-014 7.1912 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9856 permil + R(13C) HCO3- 1.11641e-002 -1.4427 permil + R(14C) HCO3- 8.60387e-014 7.3169 pmc + R(18O) CO3-2 1.99520e-003 -4.9856 permil + R(13C) CO3-2 1.11480e-002 -2.8757 permil + R(14C) CO3-2 8.57919e-014 7.2959 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.11862e-002 0.53511 permil + R(14C) Calcite 8.63798e-014 7.3459 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2221e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6763e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.510e-005 6.491e-005 + [14C] 5.009e-016 4.995e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.360 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.390 -125.389 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.853e-040 + H2 1.427e-040 1.429e-040 -39.846 -39.845 0.001 +O(0) 4.077e-013 + O2 2.030e-013 2.034e-013 -12.692 -12.692 0.001 + O[18O] 8.101e-016 8.115e-016 -15.091 -15.091 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.346 -127.345 0.001 +[13C](4) 6.510e-005 + H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.462 -138.462 0.001 +[14C](4) 5.009e-016 + H[14C]O3- 4.046e-016 3.702e-016 -15.393 -15.432 -0.039 + [14C]O2 8.423e-017 8.437e-017 -16.075 -16.074 0.001 + CaH[14C]O3+ 8.547e-018 7.842e-018 -17.068 -17.106 -0.037 + H[14C][18O]O2- 8.073e-019 7.387e-019 -18.093 -18.132 -0.039 + H[14C]O[18O]O- 8.073e-019 7.387e-019 -18.093 -18.132 -0.039 + H[14C]O2[18O]- 8.073e-019 7.387e-019 -18.093 -18.132 -0.039 + Ca[14C]O3 4.685e-019 4.692e-019 -18.329 -18.329 0.001 + [14C]O[18O] 3.503e-019 3.508e-019 -18.456 -18.455 0.001 + [14C]O3-2 2.401e-019 1.683e-019 -18.620 -18.774 -0.154 + CaH[14C]O2[18O]+ 1.705e-020 1.565e-020 -19.768 -19.806 -0.037 + CaH[14C][18O]O2+ 1.705e-020 1.565e-020 -19.768 -19.806 -0.037 + CaH[14C]O[18O]O+ 1.705e-020 1.565e-020 -19.768 -19.806 -0.037 + Ca[14C]O2[18O] 2.804e-021 2.809e-021 -20.552 -20.551 0.001 + H[14C][18O]O[18O]- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 + H[14C]O[18O]2- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 + H[14C][18O]2O- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 + [14C]O2[18O]-2 1.437e-021 1.007e-021 -20.842 -20.997 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 8.117e-016 + O[18O] 8.101e-016 8.115e-016 -15.091 -15.091 0.001 + [18O]2 8.082e-019 8.095e-019 -18.092 -18.092 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.48 -127.34 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 + [14C]H4(g) -135.60 -138.46 -2.86 [14C]H4 + [14C]O2(g) -14.61 -16.07 -1.47 [14C]O2 + [14C]O[18O](g) -16.99 -18.77 -1.79 [14C]O[18O] + [18O]2(g) -15.80 -18.09 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.13 -12.98 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.28 -7.58 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.07 -4.88 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.97 -10.28 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.53 -125.39 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.70 -39.85 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.80 -12.69 -2.89 O2 + O[18O](g) -12.50 -15.39 -2.89 O[18O] + + +Reaction step 89. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 89 4.4500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.21e-002 + Calcite 4.13e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.55e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.22e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.57e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.62e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.85e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.84e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.00e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.53e-015 5.18e-018 8.40e-014 + Ca[14C]O2[18O](s) 2.18e-017 3.19e-020 5.17e-016 + Ca[14C]O[18O]2(s) 4.47e-020 6.55e-023 1.06e-018 + Ca[14C][18O]3(s) 3.06e-023 4.48e-026 7.27e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9839 permil + R(13C) 1.11477e-002 -2.904 permil + R(14C) 8.48898e-014 7.2192 pmc + R(18O) H2O(l) 1.99520e-003 -4.9854 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9854 permil + R(13C) CO2(aq) 1.10680e-002 -10.039 permil + R(14C) CO2(aq) 8.36783e-014 7.1162 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9854 permil + R(13C) HCO3- 1.11642e-002 -1.4267 permil + R(14C) HCO3- 8.51407e-014 7.2405 pmc + R(18O) CO3-2 1.99520e-003 -4.9854 permil + R(13C) CO3-2 1.11482e-002 -2.8597 permil + R(14C) CO3-2 8.48965e-014 7.2198 pmc + R(18O) Calcite 2.05265e-003 23.661 permil + R(13C) Calcite 1.11864e-002 0.55114 permil + R(14C) Calcite 8.54783e-014 7.2693 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2434e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6203e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.510e-005 6.491e-005 + [14C] 4.957e-016 4.943e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.354 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.344 -125.344 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.928e-040 + H2 1.464e-040 1.467e-040 -39.834 -39.834 0.001 +O(0) 3.870e-013 + O2 1.927e-013 1.930e-013 -12.715 -12.714 0.001 + O[18O] 7.690e-016 7.703e-016 -15.114 -15.113 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.300 -127.300 0.001 +[13C](4) 6.510e-005 + H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.422 -138.421 0.001 +[14C](4) 4.957e-016 + H[14C]O3- 4.004e-016 3.664e-016 -15.398 -15.436 -0.039 + [14C]O2 8.335e-017 8.349e-017 -16.079 -16.078 0.001 + CaH[14C]O3+ 8.458e-018 7.760e-018 -17.073 -17.110 -0.037 + H[14C][18O]O2- 7.989e-019 7.310e-019 -18.098 -18.136 -0.039 + H[14C]O[18O]O- 7.989e-019 7.310e-019 -18.098 -18.136 -0.039 + H[14C]O2[18O]- 7.989e-019 7.310e-019 -18.098 -18.136 -0.039 + Ca[14C]O3 4.636e-019 4.643e-019 -18.334 -18.333 0.001 + [14C]O[18O] 3.466e-019 3.472e-019 -18.460 -18.459 0.001 + [14C]O3-2 2.376e-019 1.665e-019 -18.624 -18.778 -0.154 + CaH[14C]O2[18O]+ 1.688e-020 1.548e-020 -19.773 -19.810 -0.037 + CaH[14C][18O]O2+ 1.688e-020 1.548e-020 -19.773 -19.810 -0.037 + CaH[14C]O[18O]O+ 1.688e-020 1.548e-020 -19.773 -19.810 -0.037 + Ca[14C]O2[18O] 2.775e-021 2.779e-021 -20.557 -20.556 0.001 + H[14C]O[18O]2- 1.594e-021 1.458e-021 -20.798 -20.836 -0.039 + H[14C][18O]2O- 1.594e-021 1.458e-021 -20.798 -20.836 -0.039 + H[14C][18O]O[18O]- 1.594e-021 1.458e-021 -20.798 -20.836 -0.039 + [14C]O2[18O]-2 1.422e-021 9.968e-022 -20.847 -21.001 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.706e-016 + O[18O] 7.690e-016 7.703e-016 -15.114 -15.113 0.001 + [18O]2 7.672e-019 7.684e-019 -18.115 -18.114 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.44 -127.30 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.97 -21.48 -1.50 [14C][18O]2 + [14C]H4(g) -135.56 -138.42 -2.86 [14C]H4 + [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 + [14C]O[18O](g) -16.99 -18.78 -1.79 [14C]O[18O] + [18O]2(g) -15.82 -18.11 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.14 -12.98 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.29 -7.58 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.08 -4.88 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.97 -10.28 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.48 -125.34 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.68 -39.83 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.82 -12.71 -2.89 O2 + O[18O](g) -12.52 -15.41 -2.89 O[18O] + + +Reaction step 90. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 90 4.5000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.26e-002 + Calcite 4.18e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.58e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.29e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.62e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.68e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.88e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.91e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.05e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.54e-015 5.07e-018 8.31e-014 + Ca[14C]O2[18O](s) 2.18e-017 3.13e-020 5.12e-016 + Ca[14C]O[18O]2(s) 4.47e-020 6.42e-023 1.05e-018 + Ca[14C][18O]3(s) 3.06e-023 4.39e-026 7.19e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9838 permil + R(13C) 1.11479e-002 -2.8883 permil + R(14C) 8.40129e-014 7.1446 pmc + R(18O) H2O(l) 1.99520e-003 -4.9853 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9853 permil + R(13C) CO2(aq) 1.10681e-002 -10.024 permil + R(14C) CO2(aq) 8.28140e-014 7.0427 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9853 permil + R(13C) HCO3- 1.11644e-002 -1.411 permil + R(14C) HCO3- 8.42612e-014 7.1658 pmc + R(18O) CO3-2 1.99520e-003 -4.9853 permil + R(13C) CO3-2 1.11484e-002 -2.8441 permil + R(14C) CO3-2 8.40195e-014 7.1452 pmc + R(18O) Calcite 2.05265e-003 23.661 permil + R(13C) Calcite 1.11865e-002 0.56684 permil + R(14C) Calcite 8.45953e-014 7.1942 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2371e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.53e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.510e-005 6.491e-005 + [14C] 4.906e-016 4.892e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.347 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.286 -125.285 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.029e-040 + H2 1.515e-040 1.517e-040 -39.820 -39.819 0.001 +O(0) 3.616e-013 + O2 1.801e-013 1.804e-013 -12.744 -12.744 0.001 + O[18O] 7.187e-016 7.199e-016 -15.143 -15.143 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.242 -127.241 0.001 +[13C](4) 6.510e-005 + H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.368 -138.367 0.001 +[14C](4) 4.906e-016 + H[14C]O3- 3.963e-016 3.626e-016 -15.402 -15.441 -0.039 + [14C]O2 8.249e-017 8.263e-017 -16.084 -16.083 0.001 + CaH[14C]O3+ 8.371e-018 7.680e-018 -17.077 -17.115 -0.037 + H[14C][18O]O2- 7.906e-019 7.234e-019 -18.102 -18.141 -0.039 + H[14C]O[18O]O- 7.906e-019 7.234e-019 -18.102 -18.141 -0.039 + H[14C]O2[18O]- 7.906e-019 7.234e-019 -18.102 -18.141 -0.039 + Ca[14C]O3 4.588e-019 4.595e-019 -18.338 -18.338 0.001 + [14C]O[18O] 3.430e-019 3.436e-019 -18.465 -18.464 0.001 + [14C]O3-2 2.351e-019 1.648e-019 -18.629 -18.783 -0.154 + CaH[14C]O2[18O]+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 + CaH[14C][18O]O2+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 + CaH[14C]O[18O]O+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 + Ca[14C]O2[18O] 2.746e-021 2.751e-021 -20.561 -20.561 0.001 + H[14C][18O]2O- 1.577e-021 1.443e-021 -20.802 -20.841 -0.039 + H[14C][18O]O[18O]- 1.577e-021 1.443e-021 -20.802 -20.841 -0.039 + H[14C]O[18O]2- 1.577e-021 1.443e-021 -20.802 -20.841 -0.039 + [14C]O2[18O]-2 1.408e-021 9.865e-022 -20.852 -21.006 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.201e-016 + O[18O] 7.187e-016 7.199e-016 -15.143 -15.143 0.001 + [18O]2 7.170e-019 7.182e-019 -18.144 -18.144 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.38 -127.24 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.98 -21.48 -1.50 [14C][18O]2 + [14C]H4(g) -135.51 -138.37 -2.86 [14C]H4 + [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 + [14C]O[18O](g) -17.00 -18.78 -1.79 [14C]O[18O] + [18O]2(g) -15.85 -18.14 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.14 -12.99 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.29 -7.59 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.08 -4.89 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.98 -10.29 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.42 -125.28 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.67 -39.82 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.85 -12.74 -2.89 O2 + O[18O](g) -12.55 -15.44 -2.89 O[18O] + + +Reaction step 91. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 91 4.5500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.31e-002 + Calcite 4.23e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.61e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.35e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.66e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.73e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.92e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.98e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.09e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.54e-015 4.97e-018 8.23e-014 + Ca[14C]O2[18O](s) 2.18e-017 3.06e-020 5.07e-016 + Ca[14C]O[18O]2(s) 4.48e-020 6.28e-023 1.04e-018 + Ca[14C][18O]3(s) 3.06e-023 4.30e-026 7.12e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9836 permil + R(13C) 1.11481e-002 -2.873 permil + R(14C) 8.31540e-014 7.0716 pmc + R(18O) H2O(l) 1.99520e-003 -4.9851 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9851 permil + R(13C) CO2(aq) 1.10683e-002 -10.008 permil + R(14C) CO2(aq) 8.19673e-014 6.9707 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9851 permil + R(13C) HCO3- 1.11646e-002 -1.3957 permil + R(14C) HCO3- 8.33997e-014 7.0925 pmc + R(18O) CO3-2 1.99520e-003 -4.9851 permil + R(13C) CO3-2 1.11486e-002 -2.8288 permil + R(14C) CO3-2 8.31605e-014 7.0721 pmc + R(18O) Calcite 2.05265e-003 23.661 permil + R(13C) Calcite 1.11867e-002 0.58223 permil + R(14C) Calcite 8.37304e-014 7.1206 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.27e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5989e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.510e-005 6.491e-005 + [14C] 4.856e-016 4.842e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.353 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.331 -125.330 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.951e-040 + H2 1.476e-040 1.478e-040 -39.831 -39.830 0.001 +O(0) 3.809e-013 + O2 1.897e-013 1.900e-013 -12.722 -12.721 0.001 + O[18O] 7.570e-016 7.583e-016 -15.121 -15.120 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.287 -127.286 0.001 +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.417 -138.416 0.001 +[14C](4) 4.856e-016 + H[14C]O3- 3.922e-016 3.589e-016 -15.406 -15.445 -0.039 + [14C]O2 8.165e-017 8.178e-017 -16.088 -16.087 0.001 + CaH[14C]O3+ 8.285e-018 7.601e-018 -17.082 -17.119 -0.037 + H[14C][18O]O2- 7.825e-019 7.160e-019 -18.106 -18.145 -0.039 + H[14C]O[18O]O- 7.825e-019 7.160e-019 -18.106 -18.145 -0.039 + H[14C]O2[18O]- 7.825e-019 7.160e-019 -18.106 -18.145 -0.039 + Ca[14C]O3 4.541e-019 4.548e-019 -18.343 -18.342 0.001 + [14C]O[18O] 3.395e-019 3.401e-019 -18.469 -18.468 0.001 + [14C]O3-2 2.327e-019 1.631e-019 -18.633 -18.787 -0.154 + CaH[14C]O2[18O]+ 1.653e-020 1.517e-020 -19.782 -19.819 -0.037 + CaH[14C][18O]O2+ 1.653e-020 1.517e-020 -19.782 -19.819 -0.037 + CaH[14C]O[18O]O+ 1.653e-020 1.517e-020 -19.782 -19.819 -0.037 + Ca[14C]O2[18O] 2.718e-021 2.723e-021 -20.566 -20.565 0.001 + H[14C][18O]O[18O]- 1.561e-021 1.429e-021 -20.807 -20.845 -0.039 + H[14C]O[18O]2- 1.561e-021 1.429e-021 -20.807 -20.845 -0.039 + H[14C][18O]2O- 1.561e-021 1.429e-021 -20.807 -20.845 -0.039 + [14C]O2[18O]-2 1.393e-021 9.765e-022 -20.856 -21.010 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.585e-016 + O[18O] 7.570e-016 7.583e-016 -15.121 -15.120 0.001 + [18O]2 7.552e-019 7.565e-019 -18.122 -18.121 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.43 -127.29 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.98 -21.49 -1.50 [14C][18O]2 + [14C]H4(g) -135.56 -138.42 -2.86 [14C]H4 + [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 + [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] + [18O]2(g) -15.83 -18.12 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.15 -12.99 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.30 -7.59 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.08 -4.89 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.98 -10.29 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.47 -125.33 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.68 -39.83 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.83 -12.72 -2.89 O2 + O[18O](g) -12.53 -15.42 -2.89 O[18O] + + +Reaction step 92. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 92 4.6000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.36e-002 + Calcite 4.28e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.64e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.41e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.70e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.79e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.95e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.05e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.14e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.55e-015 4.87e-018 8.15e-014 + Ca[14C]O2[18O](s) 2.18e-017 3.00e-020 5.02e-016 + Ca[14C]O[18O]2(s) 4.49e-020 6.16e-023 1.03e-018 + Ca[14C][18O]3(s) 3.07e-023 4.21e-026 7.05e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9835 permil + R(13C) 1.11482e-002 -2.858 permil + R(14C) 8.23124e-014 7 pmc + R(18O) H2O(l) 1.99520e-003 -4.985 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.985 permil + R(13C) CO2(aq) 1.10685e-002 -9.9936 permil + R(14C) CO2(aq) 8.11377e-014 6.9001 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.985 permil + R(13C) HCO3- 1.11648e-002 -1.3806 permil + R(14C) HCO3- 8.25556e-014 7.0207 pmc + R(18O) CO3-2 1.99520e-003 -4.985 permil + R(13C) CO3-2 1.11487e-002 -2.8137 permil + R(14C) CO3-2 8.23189e-014 7.0006 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.11869e-002 0.5973 permil + R(14C) Calcite 8.28830e-014 7.0485 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2773e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8245e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.510e-005 6.491e-005 + [14C] 4.807e-016 4.793e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.350 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.311 -125.310 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.986e-040 + H2 1.493e-040 1.495e-040 -39.826 -39.825 0.001 +O(0) 3.723e-013 + O2 1.854e-013 1.857e-013 -12.732 -12.731 0.001 + O[18O] 7.398e-016 7.410e-016 -15.131 -15.130 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.267 -127.266 0.001 +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.402 -138.401 0.001 +[14C](4) 4.807e-016 + H[14C]O3- 3.882e-016 3.552e-016 -15.411 -15.449 -0.039 + [14C]O2 8.082e-017 8.096e-017 -16.092 -16.092 0.001 + CaH[14C]O3+ 8.201e-018 7.524e-018 -17.086 -17.124 -0.037 + H[14C][18O]O2- 7.746e-019 7.088e-019 -18.111 -18.149 -0.039 + H[14C]O[18O]O- 7.746e-019 7.088e-019 -18.111 -18.149 -0.039 + H[14C]O2[18O]- 7.746e-019 7.088e-019 -18.111 -18.149 -0.039 + Ca[14C]O3 4.495e-019 4.502e-019 -18.347 -18.347 0.001 + [14C]O[18O] 3.361e-019 3.366e-019 -18.474 -18.473 0.001 + [14C]O3-2 2.304e-019 1.615e-019 -18.638 -18.792 -0.154 + CaH[14C]O2[18O]+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 + CaH[14C][18O]O2+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 + CaH[14C]O[18O]O+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 + Ca[14C]O2[18O] 2.691e-021 2.695e-021 -20.570 -20.569 0.001 + H[14C]O[18O]2- 1.546e-021 1.414e-021 -20.811 -20.850 -0.039 + H[14C][18O]2O- 1.546e-021 1.414e-021 -20.811 -20.850 -0.039 + H[14C][18O]O[18O]- 1.546e-021 1.414e-021 -20.811 -20.850 -0.039 + [14C]O2[18O]-2 1.379e-021 9.666e-022 -20.860 -21.015 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.413e-016 + O[18O] 7.398e-016 7.410e-016 -15.131 -15.130 0.001 + [18O]2 7.380e-019 7.393e-019 -18.132 -18.131 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.41 -127.27 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.99 -21.49 -1.50 [14C][18O]2 + [14C]H4(g) -135.54 -138.40 -2.86 [14C]H4 + [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 + [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] + [18O]2(g) -15.84 -18.13 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.15 -13.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.45 -125.31 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.68 -39.83 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.84 -12.73 -2.89 O2 + O[18O](g) -12.54 -15.43 -2.89 O[18O] + + +Reaction step 93. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 93 4.6500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.41e-002 + Calcite 4.33e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.67e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.47e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.74e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.84e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.98e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.12e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.19e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.55e-015 4.77e-018 8.06e-014 + Ca[14C]O2[18O](s) 2.19e-017 2.94e-020 4.97e-016 + Ca[14C]O[18O]2(s) 4.49e-020 6.03e-023 1.02e-018 + Ca[14C][18O]3(s) 3.07e-023 4.13e-026 6.97e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9833 permil + R(13C) 1.11484e-002 -2.8433 permil + R(14C) 8.14877e-014 6.9299 pmc + R(18O) H2O(l) 1.99520e-003 -4.9849 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9849 permil + R(13C) CO2(aq) 1.10686e-002 -9.9789 permil + R(14C) CO2(aq) 8.03248e-014 6.831 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9849 permil + R(13C) HCO3- 1.11649e-002 -1.3659 permil + R(14C) HCO3- 8.17285e-014 6.9504 pmc + R(18O) CO3-2 1.99520e-003 -4.9849 permil + R(13C) CO3-2 1.11489e-002 -2.799 permil + R(14C) CO3-2 8.14941e-014 6.9304 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.11870e-002 0.61206 permil + R(14C) Calcite 8.20526e-014 6.9779 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2593e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5815e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.510e-005 6.491e-005 + [14C] 4.759e-016 4.745e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.350 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.307 -125.306 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.992e-040 + H2 1.496e-040 1.498e-040 -39.825 -39.824 0.001 +O(0) 3.707e-013 + O2 1.846e-013 1.849e-013 -12.734 -12.733 0.001 + O[18O] 7.367e-016 7.379e-016 -15.133 -15.132 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.263 -127.262 0.001 +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.402 -138.402 0.001 +[14C](4) 4.759e-016 + H[14C]O3- 3.844e-016 3.517e-016 -15.415 -15.454 -0.039 + [14C]O2 8.001e-017 8.014e-017 -16.097 -16.096 0.001 + CaH[14C]O3+ 8.119e-018 7.449e-018 -17.090 -17.128 -0.037 + H[14C][18O]O2- 7.669e-019 7.017e-019 -18.115 -18.154 -0.039 + H[14C]O[18O]O- 7.669e-019 7.017e-019 -18.115 -18.154 -0.039 + H[14C]O2[18O]- 7.669e-019 7.017e-019 -18.115 -18.154 -0.039 + Ca[14C]O3 4.450e-019 4.457e-019 -18.352 -18.351 0.001 + [14C]O[18O] 3.327e-019 3.333e-019 -18.478 -18.477 0.001 + [14C]O3-2 2.281e-019 1.599e-019 -18.642 -18.796 -0.154 + CaH[14C]O2[18O]+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 + CaH[14C][18O]O2+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 + CaH[14C]O[18O]O+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 + Ca[14C]O2[18O] 2.664e-021 2.668e-021 -20.575 -20.574 0.001 + H[14C][18O]2O- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 + H[14C][18O]O[18O]- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 + H[14C]O[18O]2- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 + [14C]O2[18O]-2 1.365e-021 9.569e-022 -20.865 -21.019 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.381e-016 + O[18O] 7.367e-016 7.379e-016 -15.133 -15.132 0.001 + [18O]2 7.349e-019 7.361e-019 -18.134 -18.133 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.40 -127.26 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 + [14C]H4(g) -135.54 -138.40 -2.86 [14C]H4 + [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 + [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] + [18O]2(g) -15.84 -18.13 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.45 -125.31 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.67 -39.82 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.84 -12.73 -2.89 O2 + O[18O](g) -12.54 -15.43 -2.89 O[18O] + + +Reaction step 94. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 94 4.7000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.46e-002 + Calcite 4.38e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.70e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.54e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.79e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.90e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.02e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.19e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.24e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.56e-015 4.68e-018 7.98e-014 + Ca[14C]O2[18O](s) 2.19e-017 2.88e-020 4.92e-016 + Ca[14C]O[18O]2(s) 4.50e-020 5.91e-023 1.01e-018 + Ca[14C][18O]3(s) 3.08e-023 4.05e-026 6.91e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9832 permil + R(13C) 1.11486e-002 -2.8288 permil + R(14C) 8.06794e-014 6.8611 pmc + R(18O) H2O(l) 1.99520e-003 -4.9847 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9847 permil + R(13C) CO2(aq) 1.10688e-002 -9.9646 permil + R(14C) CO2(aq) 7.95280e-014 6.7632 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99520e-003 -4.9847 permil + R(13C) HCO3- 1.11651e-002 -1.3514 permil + R(14C) HCO3- 8.09178e-014 6.8814 pmc + R(18O) CO3-2 1.99520e-003 -4.9847 permil + R(13C) CO3-2 1.11491e-002 -2.7846 permil + R(14C) CO3-2 8.06857e-014 6.8617 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.11872e-002 0.62654 permil + R(14C) Calcite 8.12386e-014 6.9087 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6834e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.510e-005 6.491e-005 + [14C] 4.711e-016 4.698e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.351 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.317 -125.316 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 2.975e-040 + H2 1.487e-040 1.490e-040 -39.828 -39.827 0.001 +O(0) 3.750e-013 + O2 1.867e-013 1.871e-013 -12.729 -12.728 0.001 + O[18O] 7.452e-016 7.464e-016 -15.128 -15.127 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.273 -127.272 0.001 +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.417 -138.416 0.001 +[14C](4) 4.711e-016 + H[14C]O3- 3.805e-016 3.482e-016 -15.420 -15.458 -0.039 + [14C]O2 7.922e-017 7.935e-017 -16.101 -16.100 0.001 + CaH[14C]O3+ 8.039e-018 7.375e-018 -17.095 -17.132 -0.037 + H[14C][18O]O2- 7.593e-019 6.947e-019 -18.120 -18.158 -0.039 + H[14C]O[18O]O- 7.593e-019 6.947e-019 -18.120 -18.158 -0.039 + H[14C]O2[18O]- 7.593e-019 6.947e-019 -18.120 -18.158 -0.039 + Ca[14C]O3 4.406e-019 4.413e-019 -18.356 -18.355 0.001 + [14C]O[18O] 3.294e-019 3.300e-019 -18.482 -18.482 0.001 + [14C]O3-2 2.258e-019 1.583e-019 -18.646 -18.801 -0.154 + CaH[14C]O2[18O]+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 + CaH[14C][18O]O2+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 + CaH[14C]O[18O]O+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 + Ca[14C]O2[18O] 2.637e-021 2.642e-021 -20.579 -20.578 0.001 + H[14C][18O]O[18O]- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 + H[14C]O[18O]2- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 + H[14C][18O]2O- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 + [14C]O2[18O]-2 1.352e-021 9.474e-022 -20.869 -21.023 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 7.467e-016 + O[18O] 7.452e-016 7.464e-016 -15.128 -15.127 0.001 + [18O]2 7.434e-019 7.446e-019 -18.129 -18.128 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.41 -127.27 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 + [14C]H4(g) -135.56 -138.42 -2.86 [14C]H4 + [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 + [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] + [18O]2(g) -15.84 -18.13 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.16 -13.01 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.31 -7.61 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.10 -4.91 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.46 -125.32 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.68 -39.83 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.84 -12.73 -2.89 O2 + O[18O](g) -12.54 -15.43 -2.89 O[18O] + + +Reaction step 95. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 95 4.7500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.51e-002 + Calcite 4.43e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.73e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.60e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.83e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.95e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.05e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.26e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.28e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.56e-015 4.59e-018 7.91e-014 + Ca[14C]O2[18O](s) 2.19e-017 2.82e-020 4.87e-016 + Ca[14C]O[18O]2(s) 4.50e-020 5.80e-023 9.99e-019 + Ca[14C][18O]3(s) 3.08e-023 3.97e-026 6.84e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9831 permil + R(13C) 1.11487e-002 -2.8147 permil + R(14C) 7.98869e-014 6.7938 pmc + R(18O) H2O(l) 1.99520e-003 -4.9846 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9846 permil + R(13C) CO2(aq) 1.10690e-002 -9.9506 permil + R(14C) CO2(aq) 7.87468e-014 6.6968 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99520e-003 -4.9846 permil + R(13C) HCO3- 1.11652e-002 -1.3373 permil + R(14C) HCO3- 8.01230e-014 6.8138 pmc + R(18O) CO3-2 1.99520e-003 -4.9846 permil + R(13C) CO3-2 1.11492e-002 -2.7704 permil + R(14C) CO3-2 7.98932e-014 6.7943 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.11874e-002 0.64073 permil + R(14C) Calcite 8.04407e-014 6.8408 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6467e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.510e-005 6.491e-005 + [14C] 4.665e-016 4.651e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.341 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.237 -125.236 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.116e-040 + H2 1.558e-040 1.561e-040 -39.807 -39.807 0.001 +O(0) 3.418e-013 + O2 1.702e-013 1.705e-013 -12.769 -12.768 0.001 + O[18O] 6.792e-016 6.803e-016 -15.168 -15.167 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.192 -127.192 0.001 +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.340 -138.340 0.001 +[14C](4) 4.665e-016 + H[14C]O3- 3.768e-016 3.448e-016 -15.424 -15.462 -0.039 + [14C]O2 7.844e-017 7.857e-017 -16.105 -16.105 0.001 + CaH[14C]O3+ 7.960e-018 7.303e-018 -17.099 -17.137 -0.037 + H[14C][18O]O2- 7.518e-019 6.879e-019 -18.124 -18.162 -0.039 + H[14C]O[18O]O- 7.518e-019 6.879e-019 -18.124 -18.162 -0.039 + H[14C]O2[18O]- 7.518e-019 6.879e-019 -18.124 -18.162 -0.039 + Ca[14C]O3 4.363e-019 4.370e-019 -18.360 -18.360 0.001 + [14C]O[18O] 3.262e-019 3.267e-019 -18.487 -18.486 0.001 + [14C]O3-2 2.236e-019 1.567e-019 -18.651 -18.805 -0.154 + CaH[14C]O2[18O]+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 + CaH[14C][18O]O2+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 + CaH[14C]O[18O]O+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 + Ca[14C]O2[18O] 2.611e-021 2.616e-021 -20.583 -20.582 0.001 + H[14C]O[18O]2- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 + H[14C][18O]2O- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 + H[14C][18O]O[18O]- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 + [14C]O2[18O]-2 1.338e-021 9.381e-022 -20.873 -21.028 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 6.806e-016 + O[18O] 6.792e-016 6.803e-016 -15.168 -15.167 0.001 + [18O]2 6.776e-019 6.787e-019 -18.169 -18.168 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.33 -127.19 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 + [14C]H4(g) -135.48 -138.34 -2.86 [14C]H4 + [14C]O2(g) -14.64 -16.10 -1.47 [14C]O2 + [14C]O[18O](g) -17.02 -18.80 -1.79 [14C]O[18O] + [18O]2(g) -15.88 -18.17 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.17 -13.01 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.31 -7.61 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.10 -4.91 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.38 -125.24 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.66 -39.81 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.88 -12.77 -2.89 O2 + O[18O](g) -12.58 -15.47 -2.89 O[18O] + + +Reaction step 96. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 96 4.8000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.56e-002 + Calcite 4.48e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.76e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.66e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.87e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.01e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.08e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.33e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.33e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.57e-015 4.50e-018 7.83e-014 + Ca[14C]O2[18O](s) 2.20e-017 2.77e-020 4.82e-016 + Ca[14C]O[18O]2(s) 4.51e-020 5.69e-023 9.90e-019 + Ca[14C][18O]3(s) 3.08e-023 3.89e-026 6.77e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9829 permil + R(13C) 1.11489e-002 -2.8008 permil + R(14C) 7.91099e-014 6.7277 pmc + R(18O) H2O(l) 1.99521e-003 -4.9844 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(18O) O2(aq) 1.99521e-003 -4.9844 permil + R(13C) CO2(aq) 1.10691e-002 -9.9368 permil + R(14C) CO2(aq) 7.79809e-014 6.6317 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9844 permil + R(13C) HCO3- 1.11654e-002 -1.3234 permil + R(14C) HCO3- 7.93436e-014 6.7476 pmc + R(18O) CO3-2 1.99521e-003 -4.9844 permil + R(13C) CO3-2 1.11494e-002 -2.7566 permil + R(14C) CO3-2 7.91160e-014 6.7282 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.11875e-002 0.65465 permil + R(14C) Calcite 7.96582e-014 6.7743 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2596e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.667e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.510e-005 6.491e-005 + [14C] 4.620e-016 4.606e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.336 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.199 -125.198 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.185e-040 + H2 1.592e-040 1.595e-040 -39.798 -39.797 0.001 +O(0) 3.272e-013 + O2 1.630e-013 1.632e-013 -12.788 -12.787 0.001 + O[18O] 6.502e-016 6.513e-016 -15.187 -15.186 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.155 -127.154 0.001 +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.805e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.307 -138.306 0.001 +[14C](4) 4.620e-016 + H[14C]O3- 3.731e-016 3.414e-016 -15.428 -15.467 -0.039 + [14C]O2 7.768e-017 7.781e-017 -16.110 -16.109 0.001 + CaH[14C]O3+ 7.882e-018 7.232e-018 -17.103 -17.141 -0.037 + H[14C][18O]O2- 7.445e-019 6.812e-019 -18.128 -18.167 -0.039 + H[14C]O[18O]O- 7.445e-019 6.812e-019 -18.128 -18.167 -0.039 + H[14C]O2[18O]- 7.445e-019 6.812e-019 -18.128 -18.167 -0.039 + Ca[14C]O3 4.320e-019 4.327e-019 -18.364 -18.364 0.001 + [14C]O[18O] 3.230e-019 3.235e-019 -18.491 -18.490 0.001 + [14C]O3-2 2.214e-019 1.552e-019 -18.655 -18.809 -0.154 + CaH[14C]O2[18O]+ 1.573e-020 1.443e-020 -19.803 -19.841 -0.037 + CaH[14C][18O]O2+ 1.573e-020 1.443e-020 -19.803 -19.841 -0.037 + CaH[14C]O[18O]O+ 1.573e-020 1.443e-020 -19.803 -19.841 -0.037 + Ca[14C]O2[18O] 2.586e-021 2.590e-021 -20.587 -20.587 0.001 + H[14C][18O]2O- 1.485e-021 1.359e-021 -20.828 -20.867 -0.039 + H[14C][18O]O[18O]- 1.485e-021 1.359e-021 -20.828 -20.867 -0.039 + H[14C]O[18O]2- 1.485e-021 1.359e-021 -20.828 -20.867 -0.039 + [14C]O2[18O]-2 1.325e-021 9.290e-022 -20.878 -21.032 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 6.515e-016 + O[18O] 6.502e-016 6.513e-016 -15.187 -15.186 0.001 + [18O]2 6.487e-019 6.498e-019 -18.188 -18.187 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.29 -127.15 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 + [14C]H4(g) -135.45 -138.31 -2.86 [14C]H4 + [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 + [14C]O[18O](g) -17.02 -18.81 -1.79 [14C]O[18O] + [18O]2(g) -15.90 -18.19 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.17 -13.01 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.32 -7.61 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.11 -4.91 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.34 -125.20 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.65 -39.80 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.89 -12.79 -2.89 O2 + O[18O](g) -12.59 -15.49 -2.89 O[18O] + + +Reaction step 97. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 97 4.8500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.61e-002 + Calcite 4.53e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.79e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.72e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.91e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.06e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.12e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.40e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.38e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.57e-015 4.41e-018 7.75e-014 + Ca[14C]O2[18O](s) 2.20e-017 2.72e-020 4.77e-016 + Ca[14C]O[18O]2(s) 4.51e-020 5.58e-023 9.80e-019 + Ca[14C][18O]3(s) 3.09e-023 3.82e-026 6.71e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9828 permil + R(13C) 1.11490e-002 -2.7872 permil + R(14C) 7.83478e-014 6.6629 pmc + R(18O) H2O(l) 1.99521e-003 -4.9843 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(18O) O2(aq) 1.99521e-003 -4.9843 permil + R(13C) CO2(aq) 1.10693e-002 -9.9233 permil + R(14C) CO2(aq) 7.72297e-014 6.5678 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9843 permil + R(13C) HCO3- 1.11656e-002 -1.3098 permil + R(14C) HCO3- 7.85793e-014 6.6826 pmc + R(18O) CO3-2 1.99521e-003 -4.9843 permil + R(13C) CO3-2 1.11495e-002 -2.743 permil + R(14C) CO3-2 7.83539e-014 6.6634 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.11877e-002 0.66829 permil + R(14C) Calcite 7.88909e-014 6.709 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2807e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8111e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.511e-005 6.492e-005 + [14C] 4.575e-016 4.562e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.327 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.128 -125.128 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.316e-040 + H2 1.658e-040 1.661e-040 -39.780 -39.780 0.001 +O(0) 3.018e-013 + O2 1.503e-013 1.505e-013 -12.823 -12.822 0.001 + O[18O] 5.998e-016 6.007e-016 -15.222 -15.221 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.084 -127.084 0.001 +[13C](4) 6.511e-005 + H[13C]O3- 5.251e-005 4.805e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.241 -138.240 0.001 +[14C](4) 4.575e-016 + H[14C]O3- 3.695e-016 3.381e-016 -15.432 -15.471 -0.039 + [14C]O2 7.693e-017 7.706e-017 -16.114 -16.113 0.001 + CaH[14C]O3+ 7.806e-018 7.162e-018 -17.108 -17.145 -0.037 + H[14C][18O]O2- 7.373e-019 6.746e-019 -18.132 -18.171 -0.039 + H[14C]O[18O]O- 7.373e-019 6.746e-019 -18.132 -18.171 -0.039 + H[14C]O2[18O]- 7.373e-019 6.746e-019 -18.132 -18.171 -0.039 + Ca[14C]O3 4.279e-019 4.286e-019 -18.369 -18.368 0.001 + [14C]O[18O] 3.199e-019 3.204e-019 -18.495 -18.494 0.001 + [14C]O3-2 2.193e-019 1.537e-019 -18.659 -18.813 -0.154 + CaH[14C]O2[18O]+ 1.558e-020 1.429e-020 -19.808 -19.845 -0.037 + CaH[14C][18O]O2+ 1.558e-020 1.429e-020 -19.808 -19.845 -0.037 + CaH[14C]O[18O]O+ 1.558e-020 1.429e-020 -19.808 -19.845 -0.037 + Ca[14C]O2[18O] 2.561e-021 2.565e-021 -20.592 -20.591 0.001 + H[14C][18O]O[18O]- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 + H[14C]O[18O]2- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 + H[14C][18O]2O- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 + [14C]O2[18O]-2 1.313e-021 9.200e-022 -20.882 -21.036 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 6.009e-016 + O[18O] 5.998e-016 6.007e-016 -15.222 -15.221 0.001 + [18O]2 5.983e-019 5.993e-019 -18.223 -18.222 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.22 -127.08 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 + [14C]H4(g) -135.38 -138.24 -2.86 [14C]H4 + [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 + [14C]O[18O](g) -17.03 -18.81 -1.79 [14C]O[18O] + [18O]2(g) -15.93 -18.22 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.17 -13.02 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.32 -7.62 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.11 -4.92 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.01 -10.32 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.27 -125.13 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.63 -39.78 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.93 -12.82 -2.89 O2 + O[18O](g) -12.63 -15.52 -2.89 O[18O] + + +Reaction step 98. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 98 4.9000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.66e-002 + Calcite 4.58e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.82e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.78e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.96e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.12e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.15e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.47e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.43e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.58e-015 4.33e-018 7.68e-014 + Ca[14C]O2[18O](s) 2.20e-017 2.66e-020 4.73e-016 + Ca[14C]O[18O]2(s) 4.52e-020 5.47e-023 9.71e-019 + Ca[14C][18O]3(s) 3.09e-023 3.74e-026 6.64e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9827 permil + R(13C) 1.11492e-002 -2.7739 permil + R(14C) 7.76003e-014 6.5993 pmc + R(18O) H2O(l) 1.99521e-003 -4.9842 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(18O) O2(aq) 1.99521e-003 -4.9842 permil + R(13C) CO2(aq) 1.10694e-002 -9.9101 permil + R(14C) CO2(aq) 7.64928e-014 6.5051 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9842 permil + R(13C) HCO3- 1.11657e-002 -1.2964 permil + R(14C) HCO3- 7.78295e-014 6.6188 pmc + R(18O) CO3-2 1.99521e-003 -4.9842 permil + R(13C) CO3-2 1.11497e-002 -2.7296 permil + R(14C) CO3-2 7.76063e-014 6.5998 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.11878e-002 0.68168 permil + R(14C) Calcite 7.81382e-014 6.645 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2442e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6552e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.511e-005 6.492e-005 + [14C] 4.531e-016 4.518e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.334 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.185 -125.184 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.210e-040 + H2 1.605e-040 1.607e-040 -39.795 -39.794 0.001 +O(0) 3.221e-013 + O2 1.604e-013 1.607e-013 -12.795 -12.794 0.001 + O[18O] 6.401e-016 6.412e-016 -15.194 -15.193 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.141 -127.140 0.001 +[13C](4) 6.511e-005 + H[13C]O3- 5.251e-005 4.805e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.301 -138.301 0.001 +[14C](4) 4.531e-016 + H[14C]O3- 3.660e-016 3.349e-016 -15.436 -15.475 -0.039 + [14C]O2 7.620e-017 7.632e-017 -16.118 -16.117 0.001 + CaH[14C]O3+ 7.732e-018 7.094e-018 -17.112 -17.149 -0.037 + H[14C][18O]O2- 7.303e-019 6.682e-019 -18.137 -18.175 -0.039 + H[14C]O[18O]O- 7.303e-019 6.682e-019 -18.137 -18.175 -0.039 + H[14C]O2[18O]- 7.303e-019 6.682e-019 -18.137 -18.175 -0.039 + Ca[14C]O3 4.238e-019 4.245e-019 -18.373 -18.372 0.001 + [14C]O[18O] 3.168e-019 3.174e-019 -18.499 -18.498 0.001 + [14C]O3-2 2.172e-019 1.522e-019 -18.663 -18.817 -0.154 + CaH[14C]O2[18O]+ 1.543e-020 1.415e-020 -19.812 -19.849 -0.037 + CaH[14C][18O]O2+ 1.543e-020 1.415e-020 -19.812 -19.849 -0.037 + CaH[14C]O[18O]O+ 1.543e-020 1.415e-020 -19.812 -19.849 -0.037 + Ca[14C]O2[18O] 2.537e-021 2.541e-021 -20.596 -20.595 0.001 + H[14C]O[18O]2- 1.457e-021 1.333e-021 -20.837 -20.875 -0.039 + H[14C][18O]2O- 1.457e-021 1.333e-021 -20.837 -20.875 -0.039 + H[14C][18O]O[18O]- 1.457e-021 1.333e-021 -20.837 -20.875 -0.039 + [14C]O2[18O]-2 1.300e-021 9.112e-022 -20.886 -21.040 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 6.414e-016 + O[18O] 6.401e-016 6.412e-016 -15.194 -15.193 0.001 + [18O]2 6.386e-019 6.397e-019 -18.195 -18.194 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.28 -127.14 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.01 -21.52 -1.50 [14C][18O]2 + [14C]H4(g) -135.44 -138.30 -2.86 [14C]H4 + [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 + [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] + [18O]2(g) -15.90 -18.19 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.18 -13.02 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.33 -7.62 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.11 -4.92 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.01 -10.32 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.32 -125.18 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.64 -39.79 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.90 -12.79 -2.89 O2 + O[18O](g) -12.60 -15.49 -2.89 O[18O] + + +Reaction step 99. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 99 4.9500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.71e-002 + Calcite 4.63e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.85e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.85e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.00e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.17e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.19e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.54e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.48e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.58e-015 4.24e-018 7.61e-014 + Ca[14C]O2[18O](s) 2.20e-017 2.61e-020 4.68e-016 + Ca[14C]O[18O]2(s) 4.52e-020 5.37e-023 9.62e-019 + Ca[14C][18O]3(s) 3.10e-023 3.67e-026 6.58e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9825 permil + R(13C) 1.11493e-002 -2.7608 permil + R(14C) 7.68668e-014 6.5369 pmc + R(18O) H2O(l) 1.99521e-003 -4.984 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(18O) O2(aq) 1.99521e-003 -4.984 permil + R(13C) CO2(aq) 1.10695e-002 -9.8971 permil + R(14C) CO2(aq) 7.57699e-014 6.4436 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.984 permil + R(13C) HCO3- 1.11659e-002 -1.2833 permil + R(14C) HCO3- 7.70940e-014 6.5562 pmc + R(18O) CO3-2 1.99521e-003 -4.984 permil + R(13C) CO3-2 1.11498e-002 -2.7165 permil + R(14C) CO3-2 7.68729e-014 6.5374 pmc + R(18O) Calcite 2.05265e-003 23.663 permil + R(13C) Calcite 1.11880e-002 0.69481 permil + R(14C) Calcite 7.73997e-014 6.5822 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2868e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5427e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.511e-005 6.492e-005 + [14C] 4.489e-016 4.476e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.327 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.128 -125.128 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.088e-008 6.098e-008 -7.215 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.316e-040 + H2 1.658e-040 1.661e-040 -39.780 -39.780 0.001 +O(0) 3.018e-013 + O2 1.503e-013 1.505e-013 -12.823 -12.822 0.001 + O[18O] 5.997e-016 6.007e-016 -15.222 -15.221 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.084 -127.084 0.001 +[13C](4) 6.511e-005 + H[13C]O3- 5.251e-005 4.805e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.088e-008 6.098e-008 -7.215 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.249 -138.248 0.001 +[14C](4) 4.489e-016 + H[14C]O3- 3.626e-016 3.317e-016 -15.441 -15.479 -0.039 + [14C]O2 7.548e-017 7.560e-017 -16.122 -16.121 0.001 + CaH[14C]O3+ 7.659e-018 7.026e-018 -17.116 -17.153 -0.037 + H[14C][18O]O2- 7.234e-019 6.619e-019 -18.141 -18.179 -0.039 + H[14C]O[18O]O- 7.234e-019 6.619e-019 -18.141 -18.179 -0.039 + H[14C]O2[18O]- 7.234e-019 6.619e-019 -18.141 -18.179 -0.039 + Ca[14C]O3 4.198e-019 4.205e-019 -18.377 -18.376 0.001 + [14C]O[18O] 3.139e-019 3.144e-019 -18.503 -18.503 0.001 + [14C]O3-2 2.151e-019 1.508e-019 -18.667 -18.822 -0.154 + CaH[14C]O2[18O]+ 1.528e-020 1.402e-020 -19.816 -19.853 -0.037 + CaH[14C][18O]O2+ 1.528e-020 1.402e-020 -19.816 -19.853 -0.037 + CaH[14C]O[18O]O+ 1.528e-020 1.402e-020 -19.816 -19.853 -0.037 + Ca[14C]O2[18O] 2.513e-021 2.517e-021 -20.600 -20.599 0.001 + H[14C][18O]2O- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 + H[14C][18O]O[18O]- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 + H[14C]O[18O]2- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 + [14C]O2[18O]-2 1.288e-021 9.026e-022 -20.890 -21.044 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 6.009e-016 + O[18O] 5.997e-016 6.007e-016 -15.222 -15.221 0.001 + [18O]2 5.982e-019 5.992e-019 -18.223 -18.222 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.22 -127.08 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.02 -21.52 -1.50 [14C][18O]2 + [14C]H4(g) -135.39 -138.25 -2.86 [14C]H4 + [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 + [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] + [18O]2(g) -15.93 -18.22 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.18 -13.03 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.33 -7.63 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.12 -4.93 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.27 -125.13 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.63 -39.78 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.93 -12.82 -2.89 O2 + O[18O](g) -12.63 -15.52 -2.89 O[18O] + + +Reaction step 100. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 113. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + Calcite 0.98283 + Ca[13C]O3(s) 0.01101 + CaCO2[18O](s) 0.00608 + Ca[13C]O2[18O](s) 0.00007 + CaCO[18O]2(s) 0.00001 + Ca[13C]O[18O]2(s) 0.00000 + CaC[18O]3(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 100 5.0000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.76e-002 + Calcite 4.67e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.88e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.91e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.04e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.23e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.22e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.61e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.52e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.58e-015 4.16e-018 7.54e-014 + Ca[14C]O2[18O](s) 2.21e-017 2.56e-020 4.64e-016 + Ca[14C]O[18O]2(s) 4.53e-020 5.27e-023 9.53e-019 + Ca[14C][18O]3(s) 3.10e-023 3.60e-026 6.52e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9824 permil + R(13C) 1.11495e-002 -2.748 permil + R(14C) 7.61472e-014 6.4757 pmc + R(18O) H2O(l) 1.99521e-003 -4.9839 permil + R(18O) OH- 1.92124e-003 -41.871 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(18O) O2(aq) 1.99521e-003 -4.9839 permil + R(13C) CO2(aq) 1.10697e-002 -9.8843 permil + R(14C) CO2(aq) 7.50605e-014 6.3833 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9839 permil + R(13C) HCO3- 1.11660e-002 -1.2704 permil + R(14C) HCO3- 7.63722e-014 6.4949 pmc + R(18O) CO3-2 1.99521e-003 -4.9839 permil + R(13C) CO3-2 1.11500e-002 -2.7037 permil + R(14C) CO3-2 7.61531e-014 6.4762 pmc + R(18O) Calcite 2.05265e-003 23.663 permil + R(13C) Calcite 1.11881e-002 0.7077 permil + R(14C) Calcite 7.66750e-014 6.5206 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2753e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7358e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C] 6.511e-005 6.492e-005 + [14C] 4.447e-016 4.434e-016 + [18O] 1.109e-001 1.106e-001 + C 5.840e-003 5.822e-003 + Ca 2.451e-003 2.444e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 11.335 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.137e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.478e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 + OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -125.194 -125.193 0.001 +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 + CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 + CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 +Ca 2.451e-003 + Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 + CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + Ca[13C]O3 6.088e-008 6.099e-008 -7.215 -7.215 0.001 + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 +H(0) 3.193e-040 + H2 1.597e-040 1.599e-040 -39.797 -39.796 0.001 +O(0) 3.255e-013 + O2 1.621e-013 1.623e-013 -12.790 -12.790 0.001 + O[18O] 6.468e-016 6.478e-016 -15.189 -15.189 0.001 +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -127.150 -127.149 0.001 +[13C](4) 6.511e-005 + H[13C]O3- 5.251e-005 4.805e-005 -4.280 -4.318 -0.039 + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 + H[13C]O2[18O]- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 + H[13C][18O]O2- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 + H[13C]O[18O]O- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 + Ca[13C]O3 6.088e-008 6.099e-008 -7.215 -7.215 0.001 + [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 + [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.154 + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 + H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -138.319 -138.318 0.001 +[14C](4) 4.447e-016 + H[14C]O3- 3.592e-016 3.286e-016 -15.445 -15.483 -0.039 + [14C]O2 7.477e-017 7.489e-017 -16.126 -16.126 0.001 + CaH[14C]O3+ 7.587e-018 6.961e-018 -17.120 -17.157 -0.037 + H[14C][18O]O2- 7.166e-019 6.557e-019 -18.145 -18.183 -0.039 + H[14C]O[18O]O- 7.166e-019 6.557e-019 -18.145 -18.183 -0.039 + H[14C]O2[18O]- 7.166e-019 6.557e-019 -18.145 -18.183 -0.039 + Ca[14C]O3 4.158e-019 4.165e-019 -18.381 -18.380 0.001 + [14C]O[18O] 3.109e-019 3.114e-019 -18.507 -18.507 0.001 + [14C]O3-2 2.131e-019 1.494e-019 -18.671 -18.826 -0.154 + CaH[14C]O2[18O]+ 1.514e-020 1.389e-020 -19.820 -19.857 -0.037 + CaH[14C][18O]O2+ 1.514e-020 1.389e-020 -19.820 -19.857 -0.037 + CaH[14C]O[18O]O+ 1.514e-020 1.389e-020 -19.820 -19.857 -0.037 + Ca[14C]O2[18O] 2.489e-021 2.493e-021 -20.604 -20.603 0.001 + H[14C][18O]O[18O]- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 + H[14C]O[18O]2- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 + H[14C][18O]2O- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 + [14C]O2[18O]-2 1.276e-021 8.942e-022 -20.894 -21.049 -0.154 +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 + HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 + CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 +[18O](0) 6.481e-016 + O[18O] 6.468e-016 6.478e-016 -15.189 -15.189 0.001 + [18O]2 6.452e-019 6.463e-019 -18.190 -18.190 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.29 -127.15 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.02 -21.53 -1.50 [14C][18O]2 + [14C]H4(g) -135.46 -138.32 -2.86 [14C]H4 + [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 + [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] + [18O]2(g) -15.90 -18.19 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.19 -13.03 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.33 -7.63 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.12 -4.93 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.33 -125.19 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.65 -39.80 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -9.90 -12.79 -2.89 O2 + O[18O](g) -12.60 -15.49 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 114. +-------------------------------------- + +----------- +End of run. +----------- + diff --git a/ex21_radial b/ex21_radial new file mode 100644 index 00000000..aa64d812 --- /dev/null +++ b/ex21_radial @@ -0,0 +1,337 @@ +TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 +SOLUTION_MASTER_SPECIES +# element species alk gfw_formula element_gfw + Hto Hto 0.0 20 20 + Na_tr Na_tr+ 0.0 22 22 + Cl_tr Cl_tr- 0.0 36 36 + Cs Cs+ 0.0 132.905 132.905 +SOLUTION_SPECIES + Hto = Hto; log_k 0; -gamma 1e6 0; -dw 2.236e-9 + Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.23 + Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55 + Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.23 +SURFACE_MASTER_SPECIES + Su_fes Su_fes- # Frayed Edge Sites + Su_ii Su_ii- # Type II sites of intermediate strength + Su_ Su_- # Double layer, planar sites are modeled with EXCHANGE +SURFACE_SPECIES + Su_fes- = Su_fes-; log_k 0 + Na+ + Su_fes- = NaSu_fes; log_k 10 + Na_tr+ + Su_fes- = Na_trSu_fes; log_k 10 + K+ + Su_fes- = KSu_fes; log_k 12.4 + Cs+ + Su_fes- = CsSu_fes; log_k 17.14 + + Su_ii- = Su_ii-; log_k 0 + Na+ + Su_ii- = NaSu_ii; log_k 10 + Na_tr+ + Su_ii- = Na_trSu_ii; log_k 10 + K+ + Su_ii- = KSu_ii; log_k 12.1 + Cs+ + Su_ii- = CsSu_ii; log_k 14.6 + + Su_- = Su_-; log_k 0 + +EXCHANGE_SPECIES + Na_tr+ + X- = Na_trX; log_k 0.0; -gamma 4.0 0.075 + Cs+ + X- = CsX; log_k 2.04; -gamma 3.5 0.015 + +SOLUTION 0-2 column with only cell 1, two boundary solutions 0 and 2. + Na 1; Cl 1 +END + +KNOBS; -iter 2000; -pe_step 5; -step 10; -diag true; -conv 1e-7 + +SOLUTION 3 tracer solution + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +# uncomment tracer concentrations and kg water 1 by 1... + Hto 1.14e-3; -water 0.2 # 1.14e-6 mM in the xpt +# Cl_tr 2.505e-2; -water 0.502 +# Cs 1; Na_tr 1.87e-4; -water 1.02 # 1.87e-7 mM Na in the expt +SELECTED_OUTPUT + -file radial; -reset false +USER_PUNCH + # Define symbols and pi... +1 nl$ = EOL$ # newline +2 x$ = CHR$(35) # cross '#' +3 sc$ = CHR$(59) # semicolon ';' +4 pi = 2 * ARCTAN(1e10) # 3.14159... + + # Define experimental parameters... +10 height = 0.052 # length of the clay cylinder / m +20 r_int = 6.58e-3 # inner radius of clay cylinder / m +30 r_ext = 25.4e-3 # outer radius +40 thickn_filter1 = 1.8e-3 # tracer-in filter thickness / m +50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m +60 por_filter1 = 0.418 # porosity +70 por_filter2 = 0.367 +80 G_filter1 = 4.18 # geometrical factor. (for filters, por / G = 10) +90 G_filter2 = 3.67 +100 V_end = 0.2 # volume of the tracer-out solution / L +110 thickn_clay = r_ext - r_int # clay thickness / m +120 por_clay = 0.159 +130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) +140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) +150 A_por = 37e3 * rho_b_eps # pore surface area / (m2/L porewater) + +160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1(4), profile_y2(4) +170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' +180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4) + # experimental times (seconds) for HTO, 36Cl, 22Na and Cs, respectively, + # in order of increasing times... +200 DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000 +210 READ exp_time(1), exp_time(2), exp_time(3), exp_time(4) + # scale y1-axis (flux)... +230 DATA '1e-15', '1e-11', '1e-15', '1e-9' +240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4) + # scale y2-axis (mass)... +260 DATA '1e-11', '1e-7', '1e-11', '1e-4' +270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4) + # scale max of the profile y axes... +280 DATA 1.2e-6, 2.5e-5, 2e-7, 1.3e-4 +290 READ profile_y1(1), profile_y1(2), profile_y1(3), profile_y1(4) +300 DATA 1.2e-6, 2.5e-5, 6e-7, 3e-2 +310 READ profile_y2(1), profile_y2(2), profile_y2(3), profile_y2(4) + + # Define model parameters... +350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m2/s) +360 nfilt1 = 1 # number of cells in filter 1 +370 nfilt2 = 1 # number of cells in filter 2 +380 nclay = 11 # number of clay cells +390 f_free = 0.117 # fraction of free pore water (0.01 - 1) +400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer +410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters +420 G_clay = por_clay^tort_n # geometrical factor +430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion +440 G_IL = 750 # geometrical factor for clay interlayers +450 punch_time = 60 * 60 * 6 # punch time / seconds +460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization +470 IF nfilt1 = 0 THEN thickn_filter1 = 0 +480 IF nfilt2 = 0 THEN thickn_filter2 = 0 + + # See which tracer is present... +490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE \ + IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3 + + # Define clay pore water composition... +520 sol$ = nl$ + ' pH 7.6' + sc$ +' pe 14 O2(g) -1.0' + sc$ +' temp 23' +530 sol$ = sol$ + nl$ + ' Na 240' + sc$ +' K 1.61' + sc$ +' Mg 16.9' + sc$ +' Ca 25.8' + sc$ +' Sr 0.505' +540 sol$ = sol$ + nl$ + ' Cl 300' + sc$ +' S(6) 14.1' + sc$ +' Fe(2) 0.0' + sc$ +' Alkalinity 0.476' + + # Define phases in which the tracers precipitate... +550 tracer_phases$ = nl$ + 'PHASES ' +560 tracer_phases$ = tracer_phases$ + nl$ + ' A_Hto' + nl$ + ' Hto = Hto' + sc$ +' log_k -15' +570 tracer_phases$ = tracer_phases$ + nl$ + ' A_Na_tr' + nl$ + ' Na_trCl = Na_tr+ + Cl-' + sc$ + ' log_k -14' +580 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cl_tr' + nl$ + ' NaCl_tr = Na+ + Cl_tr-' + sc$ +' log_k -14' +590 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cs' + nl$ + ' CsCl = Cs+ + Cl-' + sc$ + ' log_k -13' +600 DIM tracer_equi$(4) +610 FOR i = 1 TO 4 +620 tracer_equi$(i) = nl$ + 'A_' + tracer$(i) + ' 0 0' +630 NEXT i + + # Write solutions for the cells... +650 punch nl$ + 'PRINT ' + sc$ + ' -reset false' + sc$ + ' -echo_input true' + sc$ + ' -user_print true' +660 IF nfilt1 = 0 THEN GOTO 800 +670 punch nl$ + x$ + ' filter cells at tracer-in side...' +680 r1 = r_int - thickn_filter1 +690 xf1 = thickn_filter1 / nfilt1 +700 FOR i = 1 TO nfilt1 +710 num$ = TRIM(STR$(i + 3)) + sc$ +720 V_water = 1e3 * height * por_filter1 * pi * (SQR(r1 + xf1) - SQR(r1)) +730 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water) +740 punch sol$ + nl$ +750 r1 = r1 + xf1 +760 NEXT i + +800 punch nl$ + nl$ + x$ + ' cells in Opalinus Clay...' +810 r1 = r_int +820 x = thickn_clay / nclay +830 FOR i = 1 TO nclay +840 num$ = TRIM(STR$(i + 3 + nfilt1)) + sc$ +850 V_water = 1e3 * height * por_clay * pi * (SQR(r1 + x) - SQR(r1)) +860 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water * f_free) +870 punch sol$ +880 IF f_free = 1 and tracer = 1 THEN GOTO 960 +890 punch nl$ + 'SURFACE ' + num$ + ' -equil ' + num$ +900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) +910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) +920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) +930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) +940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ +950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ +960 r1 = r1 + x +970 NEXT i + +1000 IF nfilt2 = 0 THEN GOTO 1200 +1010 punch nl$ + nl$ + x$ + ' tracer-out filter cells...' +1020 r1 = r_ext +1030 xf2 = thickn_filter2 / nfilt2 +1040 FOR i = 1 TO nfilt2 +1050 num$ = TRIM(STR$(i + 3 + nfilt1 + nclay)) + sc$ +1060 V_water = 1e3 * height * por_filter2 * pi * (SQR(r1 + xf2) - SQR(r1)) +1070 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water) +1080 punch sol$ + nl$ +1090 r1 = r1 + xf2 +1100 NEXT i + +1200 punch nl$ + x$ + ' outside solution...' +1210 num$ = TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + sc$ +1220 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_end) +1230 punch sol$ +1240 punch nl$ + 'END' + + # Write phases in which the tracers precipitate... +1300 punch nl$ + tracer_phases$ +1310 punch nl$ + 'EQUILIBRIUM_PHASES ' + num$ + tracer_equi$(tracer) +1312 If tracer = 3 THEN punch nl$ + tracer_equi$(tracer + 1) +1320 punch nl$ + 'END' + + # Define mixing factors for the diffusive flux between cells 1 and 2: + # J_12 = -2 * Dw / (x_1 / g_1 + x_2 / g_2) * (c_2 - c_1) + # Multiply with dt * A / (V = 1e-3 m3). (Actual volumes are given with SOLUTION; -water) + # Use harmonic mean: g_1 = por_1 / G_1, g_2 = por_2 / G_2, x_1 = Delta(x_1), etc. +1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1 +1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2 +1420 g = por_clay / G_clay + # Find max time step = 0.5 * V_water * dx * G_factor / (Dw * por * A * fbc) + # V_water = por * pi * height * ((r + dr)^2 - r^2) + # A = por * pi * height * r * 2 + # At the inlet of the tracers, fbc = 2... +1500 IF nfilt1 = 0 THEN GOTO 1530 +1510 r1 = r_int - thickn_filter1 +1520 ff = (SQR(r1 + xf1) - SQR(r1)) * xf1 * G_filter1 / (r1 * 2) / 2 +1530 ff1 = (SQR(r_int + x) - SQR(r_int)) * x * G_clay / (r_int * 2) / 2 + # Perhaps the clay has very small cells... +1540 IF nfilt1 = 0 THEN ff = ff1 ELSE IF ff1 * 2 < ff THEN ff = ff1 * 2 + # Or at the filter1-clay transition, fbc = 1... +1550 IF nfilt1 > 0 THEN ff1 = (SQR(r_int + x) - SQR(r_int)) * (xf1 / gf1 + x / g) / (2 * r_int * 2) +1560 IF nfilt1 > 0 AND ff1 < ff THEN ff = ff1 + # Perhaps filter2 has very small cells... +1570 IF nfilt2 > 0 THEN ff1 = (SQR(r_ext + xf2) - SQR(r_ext)) * xf2 * G_filter2 / (r_ext * 2) +1580 IF nfilt2 > 0 AND ff1 < ff THEN ff = ff1 +1590 dt_max = 0.5 * ff / Dw + # Check with punch times, set shifts... +1610 IF punch_time < dt_max THEN dt = punch_time ELSE dt = dt_max +1620 punch_fr = 1 +1630 IF dt < punch_time THEN punch_fr = ceil(punch_time / dt) +1640 dt = punch_time / punch_fr +1650 shifts = ceil(exp_time(tracer) / dt) + # Write mixing factors... +1700 punch nl$ + nl$ + x$ + ' mixing factors...' +1710 r1 = r_int +1720 IF nfilt1 > 0 THEN r1 = r_int - thickn_filter1 +1730 A = height * 2 * pi +1740 FOR i = 0 TO nfilt1 + nclay + nfilt2 +1750 IF i = 0 OR i = nfilt1 + nclay + nfilt2 THEN fbc = 2 ELSE fbc = 1 +1760 IF i > nfilt1 OR nfilt1 = 0 THEN GOTO 1810 +1770 IF i < nfilt1 THEN mixf = Dw * fbc / (xf1 / gf1) * dt * A * r1 / 1e-3 +1780 IF i = nfilt1 THEN mixf = 2 * Dw / (xf1 / gf1 + x / g) * dt * A * r1 / 1e-3 +1790 IF i < nfilt1 THEN r1 = r1 + xf1 ELSE r1 = r1 + x +1800 GOTO 1880 +1810 IF i > nfilt1 + nclay THEN GOTO 1860 +1820 mixf = Dw * fbc / (x / g) * dt * A * r1 / 1e-3 +1830 IF i = nfilt1 + nclay AND nfilt2 > 0 THEN mixf = 2 * Dw / (xf2 / gf2 + x / g) * dt * A * r1 / 1e-3 +1840 IF i < nfilt1 + nclay THEN r1 = r1 + x ELSE r1 = r1 + xf2 +1850 GOTO 1880 +1860 mixf = Dw * fbc / (xf2 / gf2) * dt * A * r1 / 1e-3 +1870 r1 = r1 + xf2 +1880 punch nl$ + 'MIX ' + TRIM(STR$(i + 3)) + sc$ + STR$(i + 4) + STR$(mixf) +1890 NEXT i +1900 punch nl$ + 'END' + + # Write TRANSPORT... +2000 punch nl$ + 'TRANSPORT' +2010 stag = 2 + nfilt1 + nclay + nfilt2 +2020 punch nl$ + ' -warnings true' +2030 punch nl$ + ' -shifts ' + TRIM(STR$(shifts)) +2040 punch nl$ + ' -flow diff' + sc$ + ' -cells 1' + sc$ + ' -bcon 1 2' + sc$ + ' -stag ' + TRIM(STR$(stag)) +2050 punch nl$ + ' -time ' + STR$(dt) +2060 punch nl$ + ' -multi_D true ' + STR$(Dw) + STR$(por_clay) + ' 0.0 ' + TRIM(STR$(-tort_n)) +2070 punch nl$ + ' -interlayer_D ' + interlayer_D$ + ' 0.04 0.0 ' + TRIM(STR$(G_IL)) +2080 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag)) + + # Write USER_GRAPH... +2180 FOR i = 0 to 1 +2190 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + i)) + ' Example 21' + nl$ +2200 punch nl$ + ' -chart_title " ' + tracer$(tracer + i) + ' Diffusion to Outer Cell"' +2210 punch nl$ + ' -plot_csv_file ' + tracer$(tracer + i) + '_rad.csv' +2220 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24))) +2230 punch nl$ + ' -axis_titles "TIME, IN DAYS" "FLUX, IN ' + scale_y1$(tracer + i) + ' MOL/M2/S" "ACCUMULATED MASS, IN ' + scale_y2$(tracer + i) + ' MOL"' +2240 punch nl$ + ' -plot_concentration_vs time' +2250 punch nl$ + ' 10 days = total_time / (3600 * 24)' +2260 punch nl$ + ' 20 IF INSTR("' + tracer$(tracer + i) + '", "C") THEN mm = 1 ELSE mm = 1e-3' +2270 punch nl$ + ' 30 s1 = ' + STR$(1 / val(scale_y1$(tracer + i))) + ' * mm' +2280 punch nl$ + ' 40 s2 = ' + STR$(1 / val(scale_y2$(tracer + i))) + ' * mm' +2290 punch nl$ + ' 50 a = equi("A_' + tracer$(tracer + i) + '") * s2' +2300 punch nl$ + ' 60 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)' +2310 punch nl$ + ' 70 dt = get(1)' +2320 A = 2 * pi * r_ext * height +2330 i$ = TRIM(STR$(2 + i)) +2340 punch nl$ + ' 80 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) * s1 / s2 / dt /' + STR$(A) +', color = Green, symbol = None' +2350 punch nl$ + ' 90 put(a, ' + i$ + ')' +2360 punch nl$ + ' 100 plot_xy days, equi("A_' + tracer$(tracer + i) + '") * s2, y_axis = 2, color = Red, symbol = None' +2370 IF tracer < 3 THEN GOTO 2390 +2380 NEXT i +2390 punch nl$ + 'END' + +2400 IF profile$ = 'true' THEN GOSUB 3000 +2410 IF tracer < 3 THEN END # finished for Hto and Cl + + # Continue with Cs... +2420 IF profile$ = 'false' THEN punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' ELSE \ + punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + sc$ + ' -detach' +2440 tracer = tracer + 1 +2450 punch nl$ + 'TRANSPORT' +2460 shifts = ceil((exp_time(tracer) - exp_time(tracer - 1))/ dt) +2480 punch nl$ + ' -shifts ' + TRIM(STR$(shifts)) +2490 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag)) +2500 punch nl$ + 'END' +2510 IF profile$ = 'true' THEN GOSUB 3000 +2520 END # finished... + + # Write TRANSPORT and USER_GRAPH for concentration profile... +3000 punch nl$ + 'TRANSPORT' +3010 punch nl$ + ' -shifts 0' +3020 punch nl$ + ' -punch_fr 2' + sc$ + ' -punch_c 3-' + TRIM(STR$(2 + stag)) + # Write USER_GRAPH... +3030 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' +3040 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + ' Example 21' + nl$ +3050 punch nl$ + ' -chart_title "' + tracer$(tracer) + ' Concentration Profile: Filter1 | Clay | Filter2"' +3060 REM punch nl$ + ' -plot_csv_file ' + tracer$(tracer) + '_prof.csv' +3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3)) +3080 punch nl$ + ' -axis_scale y_axis 0 ' + TRIM(STR$(profile_y1(tracer))) +3090 punch nl$ + ' -axis_scale sy_axis 0 ' + TRIM(STR$(profile_y2(tracer))) +3100 punch nl$ + ' -axis_titles ' + '"DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"' +3110 punch nl$ + ' -headings ' + tracer$(tracer) + '_free ' + tracer$(tracer) + '_tot' +3120 punch nl$ + ' -plot_concentration_vs x' +3130 punch nl$ + ' -initial_solutions true' +3140 punch nl$ + ' 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)' +3150 punch nl$ + ' 20 IF (' + TRIM(STR$(nfilt1)) + ' = 0 OR cell_no > ' + TRIM(STR$(nfilt1 + 3)) + ') THEN GOTO 60' +3160 punch nl$ + ' 30 IF (cell_no = 4) THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) +3170 punch nl$ + ' 40 IF (cell_no > 4 AND cell_no < ' + TRIM(STR$(nfilt1 + 4)) + ') THEN xval = xval + ' + TRIM(STR$(xf1)) +3180 punch nl$ + ' 50 GOTO 200' +3190 punch nl$ + ' 60 IF (cell_no = ' + TRIM(STR$(4 + nfilt1)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) + ' + 0.5 * ' + TRIM(STR$(x)) +3200 punch nl$ + ' 70 IF (cell_no > ' + TRIM(STR$(4 + nfilt1)) + ' AND cell_no < ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + ' + TRIM(STR$(x)) + ' ELSE GOTO 90' +3210 punch nl$ + ' 80 GOTO 200' +3220 punch nl$ + ' 90 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(x)) + ' + 0.5 * ' + TRIM(STR$(xf2)) +3230 punch nl$ + ' 100 IF (cell_no > ' + TRIM(STR$(4 + nfilt1 + nclay)) + ' AND cell_no <= ' + TRIM(STR$(3 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + ' + TRIM(STR$(xf2)) +3240 punch nl$ + ' 110 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf2)) +3250 punch nl$ + ' 200 y1 = TOT("' + tracer$(tracer) + '")' +3260 punch nl$ + ' 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus' +3270 punch nl$ + ' 220 IF cell_no = 3 THEN put(y1, 15)' +3280 punch nl$ + ' 230 IF (cell_no < ' + TRIM(STR$(4 + nfilt1)) + ' OR cell_no > ' + TRIM(STR$(3 + nfilt1 + nclay)) + ') THEN GOTO 400' +3290 punch nl$ + ' 240 y2 = SYS("' + tracer$(tracer) + '") / (tot("water") + edl("water"))' + # Remove REM if total conc's per kg solid must be plotted (and adapt axis_titles)... +3310 punch nl$ + ' 250 REM y2 = y2 / ' + TRIM(STR$(rho_b_eps)) + x$ + ' conc / kg solid' +3320 punch nl$ + ' 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2' +3330 punch nl$ + ' 270 IF (cell_no > ' + TRIM(STR$(5 + nfilt1)) + ') THEN GOTO 400' +3340 punch nl$ + ' 280 IF ' + TRIM(STR$(nfilt1)) + ' THEN plot_xy ' + TRIM(STR$(thickn_filter1 * 1e3)) + ', get(15), color = Black, symbol = None' +3350 punch nl$ + ' 290 IF ' + TRIM(STR$(nfilt2)) + ' THEN plot_xy ' + TRIM(STR$((thickn_filter1 + thickn_clay) * 1e3)) + ', get(15), color = Black, symbol = None' +3360 punch nl$ + ' 300 put(0, 15)' +3370 punch nl$ + ' 400 put(xval, 14)' +3380 punch nl$ + 'END' +3390 RETURN +END +PRINT + -selected_out false +INCLUDE$ radial +END \ No newline at end of file diff --git a/ex21_radial.out b/ex21_radial.out new file mode 100644 index 00000000..327fcb50 --- /dev/null +++ b/ex21_radial.out @@ -0,0 +1,969 @@ + Input file: ../examples/ex21_radial + Output file: ex21_radial.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 + SOLUTION_MASTER_SPECIES + Hto Hto 0.0 20 20 + Na_tr Na_tr+ 0.0 22 22 + Cl_tr Cl_tr- 0.0 36 36 + Cs Cs+ 0.0 132.905 132.905 + SOLUTION_SPECIES + Hto = Hto + log_k 0 + gamma 1e6 0 + dw 2.236e-9 + Na_tr+ = Na_tr+ + log_k 0 + gamma 4.0 0.075 + dw 1.33e-9 + erm_ddl 1.23 + Cl_tr- = Cl_tr- + log_k 0 + gamma 3.5 0.015 + dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55 + Cs+ = Cs+ + log_k 0 + gamma 3.5 0.015 + dw 2.07e-9 + erm_ddl 1.23 + SURFACE_MASTER_SPECIES + Su_fes Su_fes- # Frayed Edge Sites + Su_ii Su_ii- # Type II sites of intermediate strength + Su_ Su_- # Double layer, planar sites are modeled with EXCHANGE + SURFACE_SPECIES + Su_fes- = Su_fes- + log_k 0 + Na+ + Su_fes- = NaSu_fes + log_k 10 + Na_tr+ + Su_fes- = Na_trSu_fes + log_k 10 + K+ + Su_fes- = KSu_fes + log_k 12.4 + Cs+ + Su_fes- = CsSu_fes + log_k 17.14 + Su_ii- = Su_ii- + log_k 0 + Na+ + Su_ii- = NaSu_ii + log_k 10 + Na_tr+ + Su_ii- = Na_trSu_ii + log_k 10 + K+ + Su_ii- = KSu_ii + log_k 12.1 + Cs+ + Su_ii- = CsSu_ii + log_k 14.6 + Su_- = Su_- + log_k 0 + EXCHANGE_SPECIES + Na_tr+ + X- = Na_trX + log_k 0.0 + gamma 4.0 0.075 + Cs+ + X- = CsX + log_k 2.04 + gamma 3.5 0.015 + SOLUTION 0-2 column with only cell 1, two boundary solutions 0 and 2. + Na 1 + Cl 1 + END +----- +TITLE +----- + + Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. column with only cell 1, two boundary solutions 0 and 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-003 1.000e-003 + Na 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 123 + Density (g/cm3) = 0.99709 + Activity of water = 1.000 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.658e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.658e-010 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016 + H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Cl 1.000e-003 + Cl- 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 +H(0) 1.416e-025 + H2 7.078e-026 7.079e-026 -25.150 -25.150 0.000 +Na 1.000e-003 + Na+ 1.000e-003 9.652e-004 -3.000 -3.015 -0.015 + NaOH 6.375e-011 6.377e-011 -10.196 -10.195 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -22.00 -25.15 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + Halite -7.61 -6.03 1.58 NaCl + O2(g) -39.19 -42.08 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + KNOBS + iterations 2000 + pe_step_size 5 + step_size 10 + diagonal_scale true + convergence_tolerance 1e-7 + SOLUTION 3 tracer solution + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + Hto 1.14e-3 + water 0.2 # 1.14e-6 mM in the xpt + SELECTED_OUTPUT + file radial + reset false + USER_PUNCH + 1 nl$ = EOL$ # newline + 2 x$ = CHR$(35) # cross '#' + 3 sc$ = CHR$(59) # semicolon ';' + 4 pi = 2 * ARCTAN(1e10) # 3.14159... + 10 height = 0.052 # length of the clay cylinder / m + 20 r_int = 6.58e-3 # inner radius of clay cylinder / m + 30 r_ext = 25.4e-3 # outer radius + 40 thickn_filter1 = 1.8e-3 # tracer-in filter thickness / m + 50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m + 60 por_filter1 = 0.418 # porosity + 70 por_filter2 = 0.367 + 80 G_filter1 = 4.18 # geometrical factor. (for filters, por / G = 10) + 90 G_filter2 = 3.67 + 100 V_end = 0.2 # volume of the tracer-out solution / L + 110 thickn_clay = r_ext - r_int # clay thickness / m + 120 por_clay = 0.159 + 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) + 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) + 150 A_por = 37e3 * rho_b_eps # pore surface area / (m2/L porewater) + 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1(4), profile_y2(4) + 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' + 180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4) + 200 DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000 + 210 READ exp_time(1), exp_time(2), exp_time(3), exp_time(4) + 230 DATA '1e-15', '1e-11', '1e-15', '1e-9' + 240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4) + 260 DATA '1e-11', '1e-7', '1e-11', '1e-4' + 270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4) + 280 DATA 1.2e-6, 2.5e-5, 2e-7, 1.3e-4 + 290 READ profile_y1(1), profile_y1(2), profile_y1(3), profile_y1(4) + 300 DATA 1.2e-6, 2.5e-5, 6e-7, 3e-2 + 310 READ profile_y2(1), profile_y2(2), profile_y2(3), profile_y2(4) + 350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m2/s) + 360 nfilt1 = 1 # number of cells in filter 1 + 370 nfilt2 = 1 # number of cells in filter 2 + 380 nclay = 11 # number of clay cells + 390 f_free = 0.117 # fraction of free pore water (0.01 - 1) + 400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer + 410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters + 420 G_clay = por_clay^tort_n # geometrical factor + 430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion + 440 G_IL = 750 # geometrical factor for clay interlayers + 450 punch_time = 60 * 60 * 6 # punch time / seconds + 460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization + 470 IF nfilt1 = 0 THEN thickn_filter1 = 0 + 480 IF nfilt2 = 0 THEN thickn_filter2 = 0 + 490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3 + 520 sol$ = nl$ + ' pH 7.6' + sc$ +' pe 14 O2(g) -1.0' + sc$ +' temp 23' + 530 sol$ = sol$ + nl$ + ' Na 240' + sc$ +' K 1.61' + sc$ +' Mg 16.9' + sc$ +' Ca 25.8' + sc$ +' Sr 0.505' + 540 sol$ = sol$ + nl$ + ' Cl 300' + sc$ +' S(6) 14.1' + sc$ +' Fe(2) 0.0' + sc$ +' Alkalinity 0.476' + 550 tracer_phases$ = nl$ + 'PHASES ' + 560 tracer_phases$ = tracer_phases$ + nl$ + ' A_Hto' + nl$ + ' Hto = Hto' + sc$ +' log_k -15' + 570 tracer_phases$ = tracer_phases$ + nl$ + ' A_Na_tr' + nl$ + ' Na_trCl = Na_tr+ + Cl-' + sc$ + ' log_k -14' + 580 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cl_tr' + nl$ + ' NaCl_tr = Na+ + Cl_tr-' + sc$ +' log_k -14' + 590 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cs' + nl$ + ' CsCl = Cs+ + Cl-' + sc$ + ' log_k -13' + 600 DIM tracer_equi$(4) + 610 FOR i = 1 TO 4 + 620 tracer_equi$(i) = nl$ + 'A_' + tracer$(i) + ' 0 0' + 630 NEXT i + 650 punch nl$ + 'PRINT ' + sc$ + ' -reset false' + sc$ + ' -echo_input true' + sc$ + ' -user_print true' + 660 IF nfilt1 = 0 THEN GOTO 800 + 670 punch nl$ + x$ + ' filter cells at tracer-in side...' + 680 r1 = r_int - thickn_filter1 + 690 xf1 = thickn_filter1 / nfilt1 + 700 FOR i = 1 TO nfilt1 + 710 num$ = TRIM(STR$(i + 3)) + sc$ + 720 V_water = 1e3 * height * por_filter1 * pi * (SQR(r1 + xf1) - SQR(r1)) + 730 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water) + 740 punch sol$ + nl$ + 750 r1 = r1 + xf1 + 760 NEXT i + 800 punch nl$ + nl$ + x$ + ' cells in Opalinus Clay...' + 810 r1 = r_int + 820 x = thickn_clay / nclay + 830 FOR i = 1 TO nclay + 840 num$ = TRIM(STR$(i + 3 + nfilt1)) + sc$ + 850 V_water = 1e3 * height * por_clay * pi * (SQR(r1 + x) - SQR(r1)) + 860 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water * f_free) + 870 punch sol$ + 880 IF f_free = 1 and tracer = 1 THEN GOTO 960 + 890 punch nl$ + 'SURFACE ' + num$ + ' -equil ' + num$ + 900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) + 910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) + 920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) + 930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + 940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ + 950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ + 960 r1 = r1 + x + 970 NEXT i + 1000 IF nfilt2 = 0 THEN GOTO 1200 + 1010 punch nl$ + nl$ + x$ + ' tracer-out filter cells...' + 1020 r1 = r_ext + 1030 xf2 = thickn_filter2 / nfilt2 + 1040 FOR i = 1 TO nfilt2 + 1050 num$ = TRIM(STR$(i + 3 + nfilt1 + nclay)) + sc$ + 1060 V_water = 1e3 * height * por_filter2 * pi * (SQR(r1 + xf2) - SQR(r1)) + 1070 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water) + 1080 punch sol$ + nl$ + 1090 r1 = r1 + xf2 + 1100 NEXT i + 1200 punch nl$ + x$ + ' outside solution...' + 1210 num$ = TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + sc$ + 1220 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_end) + 1230 punch sol$ + 1240 punch nl$ + 'END' + 1300 punch nl$ + tracer_phases$ + 1310 punch nl$ + 'EQUILIBRIUM_PHASES ' + num$ + tracer_equi$(tracer) + 1312 If tracer = 3 THEN punch nl$ + tracer_equi$(tracer + 1) + 1320 punch nl$ + 'END' + 1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1 + 1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2 + 1420 g = por_clay / G_clay + 1500 IF nfilt1 = 0 THEN GOTO 1530 + 1510 r1 = r_int - thickn_filter1 + 1520 ff = (SQR(r1 + xf1) - SQR(r1)) * xf1 * G_filter1 / (r1 * 2) / 2 + 1530 ff1 = (SQR(r_int + x) - SQR(r_int)) * x * G_clay / (r_int * 2) / 2 + 1540 IF nfilt1 = 0 THEN ff = ff1 ELSE IF ff1 * 2 < ff THEN ff = ff1 * 2 + 1550 IF nfilt1 > 0 THEN ff1 = (SQR(r_int + x) - SQR(r_int)) * (xf1 / gf1 + x / g) / (2 * r_int * 2) + 1560 IF nfilt1 > 0 AND ff1 < ff THEN ff = ff1 + 1570 IF nfilt2 > 0 THEN ff1 = (SQR(r_ext + xf2) - SQR(r_ext)) * xf2 * G_filter2 / (r_ext * 2) + 1580 IF nfilt2 > 0 AND ff1 < ff THEN ff = ff1 + 1590 dt_max = 0.5 * ff / Dw + 1610 IF punch_time < dt_max THEN dt = punch_time ELSE dt = dt_max + 1620 punch_fr = 1 + 1630 IF dt < punch_time THEN punch_fr = ceil(punch_time / dt) + 1640 dt = punch_time / punch_fr + 1650 shifts = ceil(exp_time(tracer) / dt) + 1700 punch nl$ + nl$ + x$ + ' mixing factors...' + 1710 r1 = r_int + 1720 IF nfilt1 > 0 THEN r1 = r_int - thickn_filter1 + 1730 A = height * 2 * pi + 1740 FOR i = 0 TO nfilt1 + nclay + nfilt2 + 1750 IF i = 0 OR i = nfilt1 + nclay + nfilt2 THEN fbc = 2 ELSE fbc = 1 + 1760 IF i > nfilt1 OR nfilt1 = 0 THEN GOTO 1810 + 1770 IF i < nfilt1 THEN mixf = Dw * fbc / (xf1 / gf1) * dt * A * r1 / 1e-3 + 1780 IF i = nfilt1 THEN mixf = 2 * Dw / (xf1 / gf1 + x / g) * dt * A * r1 / 1e-3 + 1790 IF i < nfilt1 THEN r1 = r1 + xf1 ELSE r1 = r1 + x + 1800 GOTO 1880 + 1810 IF i > nfilt1 + nclay THEN GOTO 1860 + 1820 mixf = Dw * fbc / (x / g) * dt * A * r1 / 1e-3 + 1830 IF i = nfilt1 + nclay AND nfilt2 > 0 THEN mixf = 2 * Dw / (xf2 / gf2 + x / g) * dt * A * r1 / 1e-3 + 1840 IF i < nfilt1 + nclay THEN r1 = r1 + x ELSE r1 = r1 + xf2 + 1850 GOTO 1880 + 1860 mixf = Dw * fbc / (xf2 / gf2) * dt * A * r1 / 1e-3 + 1870 r1 = r1 + xf2 + 1880 punch nl$ + 'MIX ' + TRIM(STR$(i + 3)) + sc$ + STR$(i + 4) + STR$(mixf) + 1890 NEXT i + 1900 punch nl$ + 'END' + 2000 punch nl$ + 'TRANSPORT' + 2010 stag = 2 + nfilt1 + nclay + nfilt2 + 2020 punch nl$ + ' -warnings true' + 2030 punch nl$ + ' -shifts ' + TRIM(STR$(shifts)) + 2040 punch nl$ + ' -flow diff' + sc$ + ' -cells 1' + sc$ + ' -bcon 1 2' + sc$ + ' -stag ' + TRIM(STR$(stag)) + 2050 punch nl$ + ' -time ' + STR$(dt) + 2060 punch nl$ + ' -multi_D true ' + STR$(Dw) + STR$(por_clay) + ' 0.0 ' + TRIM(STR$(-tort_n)) + 2070 punch nl$ + ' -interlayer_D ' + interlayer_D$ + ' 0.04 0.0 ' + TRIM(STR$(G_IL)) + 2080 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag)) + 2180 FOR i = 0 to 1 + 2190 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + i)) + ' Example 21' + nl$ + 2200 punch nl$ + ' -chart_title " ' + tracer$(tracer + i) + ' Diffusion to Outer Cell"' + 2210 punch nl$ + ' -plot_csv_file ' + tracer$(tracer + i) + '_rad.csv' + 2220 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24))) + 2230 punch nl$ + ' -axis_titles "TIME, IN DAYS" "FLUX, IN ' + scale_y1$(tracer + i) + ' MOL/M2/S" "ACCUMULATED MASS, IN ' + scale_y2$(tracer + i) + ' MOL"' + 2240 punch nl$ + ' -plot_concentration_vs time' + 2250 punch nl$ + ' 10 days = total_time / (3600 * 24)' + 2260 punch nl$ + ' 20 IF INSTR("' + tracer$(tracer + i) + '", "C") THEN mm = 1 ELSE mm = 1e-3' + 2270 punch nl$ + ' 30 s1 = ' + STR$(1 / val(scale_y1$(tracer + i))) + ' * mm' + 2280 punch nl$ + ' 40 s2 = ' + STR$(1 / val(scale_y2$(tracer + i))) + ' * mm' + 2290 punch nl$ + ' 50 a = equi("A_' + tracer$(tracer + i) + '") * s2' + 2300 punch nl$ + ' 60 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)' + 2310 punch nl$ + ' 70 dt = get(1)' + 2320 A = 2 * pi * r_ext * height + 2330 i$ = TRIM(STR$(2 + i)) + 2340 punch nl$ + ' 80 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) * s1 / s2 / dt /' + STR$(A) +', color = Green, symbol = None' + 2350 punch nl$ + ' 90 put(a, ' + i$ + ')' + 2360 punch nl$ + ' 100 plot_xy days, equi("A_' + tracer$(tracer + i) + '") * s2, y_axis = 2, color = Red, symbol = None' + 2370 IF tracer < 3 THEN GOTO 2390 + 2380 NEXT i + 2390 punch nl$ + 'END' + 2400 IF profile$ = 'true' THEN GOSUB 3000 + 2410 IF tracer < 3 THEN END # finished for Hto and Cl + 2420 IF profile$ = 'false' THEN punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' ELSE punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + sc$ + ' -detach' + 2440 tracer = tracer + 1 + 2450 punch nl$ + 'TRANSPORT' + 2460 shifts = ceil((exp_time(tracer) - exp_time(tracer - 1))/ dt) + 2480 punch nl$ + ' -shifts ' + TRIM(STR$(shifts)) + 2490 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag)) + 2500 punch nl$ + 'END' + 2510 IF profile$ = 'true' THEN GOSUB 3000 + 2520 END # finished... + 3000 punch nl$ + 'TRANSPORT' + 3010 punch nl$ + ' -shifts 0' + 3020 punch nl$ + ' -punch_fr 2' + sc$ + ' -punch_c 3-' + TRIM(STR$(2 + stag)) + 3030 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' + 3040 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + ' Example 21' + nl$ + 3050 punch nl$ + ' -chart_title "' + tracer$(tracer) + ' Concentration Profile: Filter1 | Clay | Filter2"' + 3060 REM punch nl$ + ' -plot_csv_file ' + tracer$(tracer) + '_prof.csv' + 3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3)) + 3080 punch nl$ + ' -axis_scale y_axis 0 ' + TRIM(STR$(profile_y1(tracer))) + 3090 punch nl$ + ' -axis_scale sy_axis 0 ' + TRIM(STR$(profile_y2(tracer))) + 3100 punch nl$ + ' -axis_titles ' + '"DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"' + 3110 punch nl$ + ' -headings ' + tracer$(tracer) + '_free ' + tracer$(tracer) + '_tot' + 3120 punch nl$ + ' -plot_concentration_vs x' + 3130 punch nl$ + ' -initial_solutions true' + 3140 punch nl$ + ' 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)' + 3150 punch nl$ + ' 20 IF (' + TRIM(STR$(nfilt1)) + ' = 0 OR cell_no > ' + TRIM(STR$(nfilt1 + 3)) + ') THEN GOTO 60' + 3160 punch nl$ + ' 30 IF (cell_no = 4) THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) + 3170 punch nl$ + ' 40 IF (cell_no > 4 AND cell_no < ' + TRIM(STR$(nfilt1 + 4)) + ') THEN xval = xval + ' + TRIM(STR$(xf1)) + 3180 punch nl$ + ' 50 GOTO 200' + 3190 punch nl$ + ' 60 IF (cell_no = ' + TRIM(STR$(4 + nfilt1)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) + ' + 0.5 * ' + TRIM(STR$(x)) + 3200 punch nl$ + ' 70 IF (cell_no > ' + TRIM(STR$(4 + nfilt1)) + ' AND cell_no < ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + ' + TRIM(STR$(x)) + ' ELSE GOTO 90' + 3210 punch nl$ + ' 80 GOTO 200' + 3220 punch nl$ + ' 90 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(x)) + ' + 0.5 * ' + TRIM(STR$(xf2)) + 3230 punch nl$ + ' 100 IF (cell_no > ' + TRIM(STR$(4 + nfilt1 + nclay)) + ' AND cell_no <= ' + TRIM(STR$(3 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + ' + TRIM(STR$(xf2)) + 3240 punch nl$ + ' 110 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf2)) + 3250 punch nl$ + ' 200 y1 = TOT("' + tracer$(tracer) + '")' + 3260 punch nl$ + ' 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus' + 3270 punch nl$ + ' 220 IF cell_no = 3 THEN put(y1, 15)' + 3280 punch nl$ + ' 230 IF (cell_no < ' + TRIM(STR$(4 + nfilt1)) + ' OR cell_no > ' + TRIM(STR$(3 + nfilt1 + nclay)) + ') THEN GOTO 400' + 3290 punch nl$ + ' 240 y2 = SYS("' + tracer$(tracer) + '") / (tot("water") + edl("water"))' + 3310 punch nl$ + ' 250 REM y2 = y2 / ' + TRIM(STR$(rho_b_eps)) + x$ + ' conc / kg solid' + 3320 punch nl$ + ' 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2' + 3330 punch nl$ + ' 270 IF (cell_no > ' + TRIM(STR$(5 + nfilt1)) + ') THEN GOTO 400' + 3340 punch nl$ + ' 280 IF ' + TRIM(STR$(nfilt1)) + ' THEN plot_xy ' + TRIM(STR$(thickn_filter1 * 1e3)) + ', get(15), color = Black, symbol = None' + 3350 punch nl$ + ' 290 IF ' + TRIM(STR$(nfilt2)) + ' THEN plot_xy ' + TRIM(STR$((thickn_filter1 + thickn_clay) * 1e3)) + ', get(15), color = Black, symbol = None' + 3360 punch nl$ + ' 300 put(0, 15)' + 3370 punch nl$ + ' 400 put(xval, 14)' + 3380 punch nl$ + 'END' + 3390 RETURN + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 3. tracer solution + +WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Alkalinity 4.760e-004 9.520e-005 + Ca 2.580e-002 5.160e-003 + Cl 3.000e-001 6.000e-002 + Hto 1.140e-006 2.280e-007 + K 1.610e-003 3.220e-004 + Mg 1.690e-002 3.380e-003 + Na 2.400e-001 4.800e-002 + S(6) 1.410e-002 2.820e-003 + Sr 5.050e-004 1.010e-004 + +----------------------------Description of solution---------------------------- + + pH = 7.600 + pe = 13.120 Equilibrium with O2(g) + Specific Conductance (uS/cm, 23 oC) = 29744 + Density (g/cm3) = 1.01172 + Activity of water = 0.990 + Ionic strength = 3.652e-001 + Mass of water (kg) = 2.000e-001 + Total carbon (mol/kg) = 4.788e-004 + Total CO2 (mol/kg) = 4.788e-004 + Temperature (deg C) = 23.00 + Electrical balance (eq) = -1.312e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 + Iterations = 6 + Total H = 2.220258e+001 + Total O = 1.111286e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 5.138e-007 3.386e-007 -6.289 -6.470 -0.181 + H+ 3.237e-008 2.512e-008 -7.490 -7.600 -0.110 + H2O 5.551e+001 9.899e-001 1.744 -0.004 0.000 +C(4) 4.788e-004 + HCO3- 3.789e-004 2.694e-004 -3.421 -3.570 -0.148 + CaHCO3+ 3.068e-005 2.182e-005 -4.513 -4.661 -0.148 + NaHCO3 2.379e-005 2.588e-005 -4.624 -4.587 0.037 + MgHCO3+ 1.977e-005 1.447e-005 -4.704 -4.840 -0.136 + CO2 1.450e-005 1.577e-005 -4.839 -4.802 0.037 + CaCO3 4.698e-006 5.110e-006 -5.328 -5.292 0.037 + MgCO3 1.900e-006 2.067e-006 -5.721 -5.685 0.037 + NaCO3- 1.895e-006 1.387e-006 -5.722 -5.858 -0.136 + CO3-2 1.889e-006 4.825e-007 -5.724 -6.316 -0.593 + SrHCO3+ 6.950e-007 4.941e-007 -6.158 -6.306 -0.148 + SrCO3 3.428e-008 3.729e-008 -7.465 -7.428 0.037 +Ca 2.580e-002 + Ca+2 2.357e-002 6.553e-003 -1.628 -2.184 -0.556 + CaSO4 2.192e-003 2.384e-003 -2.659 -2.623 0.037 + CaHCO3+ 3.068e-005 2.182e-005 -4.513 -4.661 -0.148 + CaCO3 4.698e-006 5.110e-006 -5.328 -5.292 0.037 + CaOH+ 5.856e-008 4.286e-008 -7.232 -7.368 -0.136 + CaHSO4+ 4.678e-010 3.423e-010 -9.330 -9.466 -0.136 +Cl 3.000e-001 + Cl- 3.000e-001 2.002e-001 -0.523 -0.699 -0.176 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.617 -44.580 0.037 +Hto 1.140e-006 + Hto 1.140e-006 1.140e-006 -5.943 -5.943 0.000 +K 1.610e-003 + K+ 1.592e-003 1.062e-003 -2.798 -2.974 -0.176 + KSO4- 1.830e-005 1.339e-005 -4.738 -4.873 -0.136 + KOH 1.334e-010 1.452e-010 -9.875 -9.838 0.037 +Mg 1.690e-002 + Mg+2 1.512e-002 4.629e-003 -1.821 -2.335 -0.514 + MgSO4 1.760e-003 1.914e-003 -2.754 -2.718 0.037 + MgHCO3+ 1.977e-005 1.447e-005 -4.704 -4.840 -0.136 + MgCO3 1.900e-006 2.067e-006 -5.721 -5.685 0.037 + MgOH+ 7.546e-007 5.522e-007 -6.122 -6.258 -0.136 +Na 2.400e-001 + Na+ 2.378e-001 1.708e-001 -0.624 -0.767 -0.144 + NaSO4- 2.146e-003 1.571e-003 -2.668 -2.804 -0.136 + NaHCO3 2.379e-005 2.588e-005 -4.624 -4.587 0.037 + NaCO3- 1.895e-006 1.387e-006 -5.722 -5.858 -0.136 + NaOH 4.089e-008 4.448e-008 -7.388 -7.352 0.037 +O(0) 2.437e-004 + O2 1.219e-004 1.325e-004 -3.914 -3.878 0.037 +S(6) 1.410e-002 + SO4-2 7.942e-003 1.858e-003 -2.100 -2.731 -0.631 + CaSO4 2.192e-003 2.384e-003 -2.659 -2.623 0.037 + NaSO4- 2.146e-003 1.571e-003 -2.668 -2.804 -0.136 + MgSO4 1.760e-003 1.914e-003 -2.754 -2.718 0.037 + SrSO4 4.177e-005 4.543e-005 -4.379 -4.343 0.037 + KSO4- 1.830e-005 1.339e-005 -4.738 -4.873 -0.136 + HSO4- 5.938e-009 4.346e-009 -8.226 -8.362 -0.136 + CaHSO4+ 4.678e-010 3.423e-010 -9.330 -9.466 -0.136 +Sr 5.050e-004 + Sr+2 4.625e-004 1.284e-004 -3.335 -3.891 -0.557 + SrSO4 4.177e-005 4.543e-005 -4.379 -4.343 0.037 + SrHCO3+ 6.950e-007 4.941e-007 -6.158 -6.306 -0.148 + SrCO3 3.428e-008 3.729e-008 -7.465 -7.428 0.037 + SrOH+ 3.701e-010 2.595e-010 -9.432 -9.586 -0.154 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(296 K, 1 atm) + + Anhydrite -0.56 -4.91 -4.35 CaSO4 + Aragonite -0.18 -8.50 -8.32 CaCO3 + Calcite -0.03 -8.50 -8.47 CaCO3 + Celestite 0.01 -6.62 -6.63 SrSO4 + CO2(g) -3.36 -4.80 -1.44 CO2 + Dolomite -0.11 -17.15 -17.04 CaMg(CO3)2 + Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O + H2(g) -41.44 -44.58 -3.14 H2 + H2O(g) -1.57 -0.00 1.56 H2O + Halite -3.04 -1.47 1.58 NaCl + O2(g) -1.00 -3.88 -2.88 O2 + Strontianite -0.94 -10.21 -9.27 SrCO3 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + PRINT + selected_output false + PRINT + reset false + user_print true + SOLUTION 4 + water 1.3963e-003 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SOLUTION 5 + water 7.7322e-005 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 5 + equilibrate 5 + Su_ 5.0965e-004 5.2840e+005 6.6087e-004 + Su_ii 7.4371e-006 + Su_fes 6.9841e-007 + donnan 1.6711e-009 + EXCHANGE 5 + equilibrate 5 + X 6.2290e-004 + SOLUTION 6 + water 9.5113e-005 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 6 + equilibrate 6 + Su_ 6.2692e-004 5.2840e+005 8.1293e-004 + Su_ii 9.1484e-006 + Su_fes 8.5911e-007 + donnan 1.6711e-009 + EXCHANGE 6 + equilibrate 6 + X 7.6624e-004 + SOLUTION 7 + water 1.1291e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 7 + equilibrate 7 + Su_ 7.4419e-004 5.2840e+005 9.6500e-004 + Su_ii 1.0860e-005 + Su_fes 1.0198e-006 + donnan 1.6711e-009 + EXCHANGE 7 + equilibrate 7 + X 9.0957e-004 + SOLUTION 8 + water 1.3070e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 8 + equilibrate 8 + Su_ 8.6146e-004 5.2840e+005 1.1171e-003 + Su_ii 1.2571e-005 + Su_fes 1.1805e-006 + donnan 1.6711e-009 + EXCHANGE 8 + equilibrate 8 + X 1.0529e-003 + SOLUTION 9 + water 1.4849e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 9 + equilibrate 9 + Su_ 9.7873e-004 5.2840e+005 1.2691e-003 + Su_ii 1.4282e-005 + Su_fes 1.3412e-006 + donnan 1.6711e-009 + EXCHANGE 9 + equilibrate 9 + X 1.1962e-003 + SOLUTION 10 + water 1.6628e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 10 + equilibrate 10 + Su_ 1.0960e-003 5.2840e+005 1.4212e-003 + Su_ii 1.5994e-005 + Su_fes 1.5019e-006 + donnan 1.6711e-009 + EXCHANGE 10 + equilibrate 10 + X 1.3396e-003 + SOLUTION 11 + water 1.8407e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 11 + equilibrate 11 + Su_ 1.2133e-003 5.2840e+005 1.5733e-003 + Su_ii 1.7705e-005 + Su_fes 1.6626e-006 + donnan 1.6711e-009 + EXCHANGE 11 + equilibrate 11 + X 1.4829e-003 + SOLUTION 12 + water 2.0186e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 12 + equilibrate 12 + Su_ 1.3305e-003 5.2840e+005 1.7253e-003 + Su_ii 1.9416e-005 + Su_fes 1.8233e-006 + donnan 1.6711e-009 + EXCHANGE 12 + equilibrate 12 + X 1.6262e-003 + SOLUTION 13 + water 2.1966e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 13 + equilibrate 13 + Su_ 1.4478e-003 5.2840e+005 1.8774e-003 + Su_ii 2.1127e-005 + Su_fes 1.9840e-006 + donnan 1.6711e-009 + EXCHANGE 13 + equilibrate 13 + X 1.7696e-003 + SOLUTION 14 + water 2.3745e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 14 + equilibrate 14 + Su_ 1.5651e-003 5.2840e+005 2.0295e-003 + Su_ii 2.2839e-005 + Su_fes 2.1448e-006 + donnan 1.6711e-009 + EXCHANGE 14 + equilibrate 14 + X 1.9129e-003 + SOLUTION 15 + water 2.5524e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 15 + equilibrate 15 + Su_ 1.6824e-003 5.2840e+005 2.1815e-003 + Su_ii 2.4550e-005 + Su_fes 2.3055e-006 + donnan 1.6711e-009 + EXCHANGE 15 + equilibrate 15 + X 2.0562e-003 + SOLUTION 16 + water 5.0266e-003 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SOLUTION 17 + water 2.0000e-001 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + END + PHASES + A_Hto + Hto = Hto + log_k -15 + A_Na_tr + Na_trCl = Na_tr+ + Cl- + log_k -14 + A_Cl_tr + NaCl_tr = Na+ + Cl_tr- + log_k -14 + A_Cs + CsCl = Cs+ + Cl- + log_k -13 + EQUILIBRIUM_PHASES 17 + A_Hto 0 0 + END + MIX 3 + 4 6.6932e-004 + MIX 4 + 5 1.9640e-004 + MIX 5 + 6 1.5725e-004 + MIX 6 + 7 1.8971e-004 + MIX 7 + 8 2.2216e-004 + MIX 8 + 9 2.5461e-004 + MIX 9 + 10 2.8706e-004 + MIX 10 + 11 3.1951e-004 + MIX 11 + 12 3.5196e-004 + MIX 12 + 13 3.8441e-004 + MIX 13 + 14 4.1686e-004 + MIX 14 + 15 4.4931e-004 + MIX 15 + 16 7.7653e-004 + MIX 16 + 17 4.2533e-003 + END + TRANSPORT + warnings true + shifts 1120 + flow_direction diff + cells 1 + bcond 1 2 + stagnant 15 + timest 1.5429e+003 + multi_d true 2.5000e-009 1.5900e-001 0.0 9.9000e-001 + interlayer_d false 0.04 0.0 750 + punch_frequency 14 + punch_cells 17 + USER_GRAPH 1 Example 21 +WARNING: No cell-lengths were read; length = 1 m assumed. +WARNING: No dispersivities were read; disp = 0 assumed. + -chart_title " Hto Diffusion to Outer Cell" + -plot_csv_file Hto_rad.csv + -axis_scale x_axis 0 20 + -axis_titles "TIME, IN DAYS" "FLUX, IN 1e-15 MOL/M2/S" "ACCUMULATED MASS, IN 1e-11 MOL" + -plot_concentration_vs time + 10 days = total_time / (3600 * 24) + 20 IF INSTR("Hto", "C") THEN mm = 1 ELSE mm = 1e-3 + 30 s1 = 1.0000e+015 * mm + 40 s2 = 1e+011 * mm + 50 a = equi("A_Hto") * s2 + 60 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1) + 70 dt = get(1) + 80 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) * s1 / s2 / dt / 8.2988e-003, color = Green, symbol = None + 90 put(a, 2) + 100 plot_xy days, equi("A_Hto") * s2, y_axis = 2, color = Red, symbol = None + END +WARNING: Maximum iterations exceeded, 2000 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-016 ... + + TRANSPORT + shifts 0 + punch_frequency 2 + punch_cells 3-17 + USER_GRAPH 1 + -detach + USER_GRAPH 5 Example 21 + -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" + -axis_scale x_axis 0 2.2220e+001 + -axis_scale y_axis 0 1.2000e-006 + -axis_scale sy_axis 0 1.2000e-006 + -axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY" + -headings Hto_free Hto_tot + -plot_concentration_vs x + -initial_solutions true + 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14) + 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60 + 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-003 + 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-003 + 50 GOTO 200 + 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-003 + 0.5 * 1.7109e-003 + 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-003 ELSE GOTO 90 + 80 GOTO 200 + 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-003 + 0.5 * 1.6000e-003 + 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-003 + 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-003 + 200 y1 = TOT("Hto") + 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus + 220 IF cell_no = 3 THEN put(y1, 15) + 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400 + 240 y2 = SYS("Hto") / (tot("water") + edl("water")) + 250 REM y2 = y2 / 1.4281e+001 + 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2 + 270 IF (cell_no > 6) THEN GOTO 400 + 280 IF 1 THEN plot_xy 1.8000e+000, get(15), color = Black, symbol = None + 290 IF 1 THEN plot_xy 2.0620e+001, get(15), color = Black, symbol = None + 300 put(0, 15) + 400 put(xval, 14) + END + END diff --git a/ex3.out b/ex3.out index bd9ab82b..24c1e24b 100644 --- a/ex3.out +++ b/ex3.out @@ -53,30 +53,30 @@ Initial solution 1. Pure water Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.001e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.082e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.001e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.082e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000 - H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 -H(0) 1.416e-25 - H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 + OH- 1.002e-007 1.001e-007 -6.999 -6.999 -0.000 + H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 + H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 ------------------------------Saturation indices------------------------------- @@ -101,59 +101,59 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03 -CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 +Calcite 0.00 -8.48 -8.48 1.000e+001 9.998e+000 -1.646e-003 +CO2(g) -2.00 -3.47 -1.47 1.000e+001 9.998e+000 -1.976e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.622e-03 3.622e-03 - Ca 1.646e-03 1.646e-03 + C 3.622e-003 3.622e-003 + Ca 1.646e-003 1.646e-003 ----------------------------Description of solution---------------------------- pH = 7.297 Charge balance - pe = -0.986 Adjusted to redox equilibrium + pe = -0.985 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 306 Density (g/cm3) = 0.99726 Activity of water = 1.000 - Ionic strength = 4.826e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.291e-03 - Total CO2 (mol/kg) = 3.622e-03 + Ionic strength = 4.826e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.291e-003 + Total CO2 (mol/kg) = 3.622e-003 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 - Total H = 1.110124e+02 - Total O = 5.551511e+01 + Total H = 1.110124e+002 + Total O = 5.551511e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.137e-07 1.982e-07 -6.670 -6.703 -0.033 - H+ 5.403e-08 5.050e-08 -7.267 -7.297 -0.029 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -C(-4) 2.718e-30 - CH4 2.718e-30 2.722e-30 -29.566 -29.565 0.000 -C(4) 3.622e-03 - HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 - CO2 3.401e-04 3.405e-04 -3.468 -3.468 0.000 - CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032 - CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 - CO3-2 3.721e-06 2.784e-06 -5.429 -5.555 -0.126 -Ca 1.646e-03 - Ca+2 1.591e-03 1.190e-03 -2.798 -2.925 -0.126 - CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032 - CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 - CaOH+ 4.212e-09 3.910e-09 -8.376 -8.408 -0.032 -H(0) 3.378e-16 - H2 1.689e-16 1.691e-16 -15.772 -15.772 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.837 -60.836 0.000 + OH- 2.137e-007 1.982e-007 -6.670 -6.703 -0.033 + H+ 5.403e-008 5.050e-008 -7.267 -7.297 -0.029 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +C(-4) 2.680e-030 + CH4 2.680e-030 2.683e-030 -29.572 -29.571 0.000 +C(4) 3.622e-003 + HCO3- 3.224e-003 2.998e-003 -2.492 -2.523 -0.032 + CO2 3.401e-004 3.405e-004 -3.468 -3.468 0.000 + CaHCO3+ 4.894e-005 4.551e-005 -4.310 -4.342 -0.032 + CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000 + CO3-2 3.721e-006 2.784e-006 -5.429 -5.555 -0.126 +Ca 1.646e-003 + Ca+2 1.591e-003 1.190e-003 -2.798 -2.925 -0.126 + CaHCO3+ 4.894e-005 4.551e-005 -4.310 -4.342 -0.032 + CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000 + CaOH+ 4.212e-009 3.910e-009 -8.376 -8.408 -0.032 +H(0) 3.366e-016 + H2 1.683e-016 1.685e-016 -15.774 -15.773 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -60.834 -60.833 0.000 ------------------------------Saturation indices------------------------------- @@ -165,7 +165,7 @@ O(0) 0.000e+00 CO2(g) -2.00 -3.47 -1.47 CO2 H2(g) -12.62 -15.77 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -57.94 -60.84 -2.89 O2 + O2(g) -57.94 -60.83 -2.89 O2 ------------------ @@ -208,14 +208,14 @@ Initial solution 2. Seawater Elements Molality Moles - Alkalinity 2.406e-03 2.406e-03 - Ca 1.066e-02 1.066e-02 - Cl 5.657e-01 5.657e-01 - K 1.058e-02 1.058e-02 - Mg 5.507e-02 5.507e-02 - Na 4.854e-01 4.854e-01 - S(6) 2.926e-02 2.926e-02 - Si 7.382e-05 7.382e-05 + Alkalinity 2.406e-003 2.406e-003 + Ca 1.066e-002 1.066e-002 + Cl 5.657e-001 5.657e-001 + K 1.058e-002 1.058e-002 + Mg 5.507e-002 5.507e-002 + Na 4.854e-001 4.854e-001 + S(6) 2.926e-002 2.926e-002 + Si 7.382e-005 7.382e-005 ----------------------------Description of solution---------------------------- @@ -224,76 +224,76 @@ Initial solution 2. Seawater Specific Conductance (uS/cm, 25 oC) = 52808 Density (g/cm3) = 1.02328 Activity of water = 0.981 - Ionic strength = 6.748e-01 - Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 2.180e-03 - Total CO2 (mol/kg) = 2.180e-03 + Ionic strength = 6.748e-001 + Mass of water (kg) = 1.000e+000 + Total carbon (mol/kg) = 2.180e-003 + Total CO2 (mol/kg) = 2.180e-003 Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.967e-04 + Electrical balance (eq) = 7.967e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 - Total H = 1.110147e+02 - Total O = 5.563008e+01 + Total H = 1.110147e+002 + Total O = 5.563008e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.674e-06 1.629e-06 -5.573 -5.788 -0.215 - H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 - H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 -C(4) 2.180e-03 - HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170 - MgHCO3+ 2.196e-04 1.640e-04 -3.658 -3.785 -0.127 - NaHCO3 1.668e-04 1.948e-04 -3.778 -3.710 0.067 - MgCO3 8.914e-05 1.041e-04 -4.050 -3.982 0.067 - NaCO3- 6.719e-05 5.020e-05 -4.173 -4.299 -0.127 - CaHCO3+ 4.598e-05 3.106e-05 -4.337 -4.508 -0.170 - CO3-2 3.821e-05 7.960e-06 -4.418 -5.099 -0.681 - CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 - CO2 1.210e-05 1.413e-05 -4.917 -4.850 0.067 -Ca 1.066e-02 - Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601 - CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 - CaHCO3+ 4.598e-05 3.106e-05 -4.337 -4.508 -0.170 - CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 - CaOH+ 8.604e-08 6.429e-08 -7.065 -7.192 -0.127 - CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 -Cl 5.657e-01 - Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205 -H(0) 5.515e-37 - H2 2.757e-37 3.221e-37 -36.559 -36.492 0.067 -K 1.058e-02 - K+ 1.041e-02 6.495e-03 -1.982 -2.187 -0.205 - KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 - KOH 3.137e-09 3.665e-09 -8.503 -8.436 0.067 -Mg 5.507e-02 - Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539 - MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 - MgHCO3+ 2.196e-04 1.640e-04 -3.658 -3.785 -0.127 - MgCO3 8.914e-05 1.041e-04 -4.050 -3.982 0.067 - MgOH+ 1.084e-05 8.100e-06 -4.965 -5.092 -0.127 -Na 4.854e-01 - Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151 - NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 - NaHCO3 1.668e-04 1.948e-04 -3.778 -3.710 0.067 - NaCO3- 6.719e-05 5.020e-05 -4.173 -4.299 -0.127 - NaOH 3.117e-07 3.641e-07 -6.506 -6.439 0.067 -O(0) 6.614e-20 - O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067 -S(6) 2.926e-02 - SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740 - MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 - NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 - CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 - KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 - HSO4- 2.089e-09 1.561e-09 -8.680 -8.807 -0.127 - CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 -Si 7.382e-05 - H4SiO4 7.110e-05 8.306e-05 -4.148 -4.081 0.067 - H3SiO4- 2.720e-06 2.032e-06 -5.565 -5.692 -0.127 - H2SiO4-2 7.362e-11 2.294e-11 -10.133 -10.639 -0.506 + OH- 2.674e-006 1.629e-006 -5.573 -5.788 -0.215 + H+ 7.981e-009 6.026e-009 -8.098 -8.220 -0.122 + H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 +C(4) 2.180e-003 + HCO3- 1.514e-003 1.023e-003 -2.820 -2.990 -0.170 + MgHCO3+ 2.196e-004 1.640e-004 -3.658 -3.785 -0.127 + NaHCO3 1.668e-004 1.948e-004 -3.778 -3.710 0.067 + MgCO3 8.914e-005 1.041e-004 -4.050 -3.982 0.067 + NaCO3- 6.719e-005 5.020e-005 -4.173 -4.299 -0.127 + CaHCO3+ 4.598e-005 3.106e-005 -4.337 -4.508 -0.170 + CO3-2 3.821e-005 7.960e-006 -4.418 -5.099 -0.681 + CaCO3 2.725e-005 3.183e-005 -4.565 -4.497 0.067 + CO2 1.210e-005 1.413e-005 -4.917 -4.850 0.067 +Ca 1.066e-002 + Ca+2 9.504e-003 2.380e-003 -2.022 -2.623 -0.601 + CaSO4 1.083e-003 1.266e-003 -2.965 -2.898 0.067 + CaHCO3+ 4.598e-005 3.106e-005 -4.337 -4.508 -0.170 + CaCO3 2.725e-005 3.183e-005 -4.565 -4.497 0.067 + CaOH+ 8.604e-008 6.429e-008 -7.065 -7.192 -0.127 + CaHSO4+ 5.979e-011 4.467e-011 -10.223 -10.350 -0.127 +Cl 5.657e-001 + Cl- 5.657e-001 3.528e-001 -0.247 -0.452 -0.205 +H(0) 5.515e-037 + H2 2.757e-037 3.221e-037 -36.559 -36.492 0.067 +K 1.058e-002 + K+ 1.041e-002 6.495e-003 -1.982 -2.187 -0.205 + KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127 + KOH 3.137e-009 3.665e-009 -8.503 -8.436 0.067 +Mg 5.507e-002 + Mg+2 4.742e-002 1.371e-002 -1.324 -1.863 -0.539 + MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067 + MgHCO3+ 2.196e-004 1.640e-004 -3.658 -3.785 -0.127 + MgCO3 8.914e-005 1.041e-004 -4.050 -3.982 0.067 + MgOH+ 1.084e-005 8.100e-006 -4.965 -5.092 -0.127 +Na 4.854e-001 + Na+ 4.791e-001 3.387e-001 -0.320 -0.470 -0.151 + NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127 + NaHCO3 1.668e-004 1.948e-004 -3.778 -3.710 0.067 + NaCO3- 6.719e-005 5.020e-005 -4.173 -4.299 -0.127 + NaOH 3.117e-007 3.641e-007 -6.506 -6.439 0.067 +O(0) 6.614e-020 + O2 3.307e-020 3.863e-020 -19.481 -19.413 0.067 +S(6) 2.926e-002 + SO4-2 1.463e-002 2.664e-003 -1.835 -2.574 -0.740 + MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067 + NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127 + CaSO4 1.083e-003 1.266e-003 -2.965 -2.898 0.067 + KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127 + HSO4- 2.089e-009 1.561e-009 -8.680 -8.807 -0.127 + CaHSO4+ 5.979e-011 4.467e-011 -10.223 -10.350 -0.127 +Si 7.382e-005 + H4SiO4 7.110e-005 8.306e-005 -4.148 -4.081 0.067 + H3SiO4- 2.720e-006 2.032e-006 -5.565 -5.692 -0.127 + H2SiO4-2 7.362e-011 2.294e-011 -10.133 -10.639 -0.506 ------------------------------Saturation indices------------------------------- @@ -348,105 +348,105 @@ Using mix 1. Mixture 1. - 7.000e-01 Solution 1 Solution after simulation 1. - 3.000e-01 Solution 2 Seawater + 7.000e-001 Solution 1 Solution after simulation 1. + 3.000e-001 Solution 2 Seawater -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.189e-03 3.189e-03 - Ca 4.350e-03 4.350e-03 - Cl 1.697e-01 1.697e-01 - K 3.173e-03 3.173e-03 - Mg 1.652e-02 1.652e-02 - Na 1.456e-01 1.456e-01 - S 8.777e-03 8.777e-03 - Si 2.215e-05 2.215e-05 + C 3.189e-003 3.189e-003 + Ca 4.350e-003 4.350e-003 + Cl 1.697e-001 1.697e-001 + K 3.173e-003 3.173e-003 + Mg 1.652e-002 1.652e-002 + Na 1.456e-001 1.456e-001 + S 8.777e-003 8.777e-003 + Si 2.215e-005 2.215e-005 ----------------------------Description of solution---------------------------- pH = 7.351 Charge balance - pe = -1.714 Adjusted to redox equilibrium + pe = -1.952 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 18679 Density (g/cm3) = 1.00526 Activity of water = 0.994 - Ionic strength = 2.087e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.026e-03 - Total CO2 (mol/kg) = 3.189e-03 + Ionic strength = 2.087e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.026e-003 + Total CO2 (mol/kg) = 3.189e-003 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.390e-04 + Electrical balance (eq) = 2.390e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 13 - Total H = 1.110131e+02 - Total O = 5.554960e+01 + Iterations = 14 + Total H = 1.110131e+002 + Total O = 5.554960e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153 - H+ 5.603e-08 4.460e-08 -7.252 -7.351 -0.099 - H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 -C(-4) 3.792e-25 - CH4 3.792e-25 3.978e-25 -24.421 -24.400 0.021 -C(4) 3.189e-03 - HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129 - CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021 - MgHCO3+ 1.545e-04 1.151e-04 -3.811 -3.939 -0.128 - NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 - CaHCO3+ 4.245e-05 3.158e-05 -4.372 -4.501 -0.129 - MgCO3 9.408e-06 9.871e-06 -5.027 -5.006 0.021 - CO3-2 6.803e-06 2.082e-06 -5.167 -5.682 -0.514 - NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 - CaCO3 4.166e-06 4.371e-06 -5.380 -5.359 0.021 -Ca 4.350e-03 - Ca+2 3.928e-03 1.250e-03 -2.406 -2.903 -0.497 - CaSO4 3.753e-04 3.938e-04 -3.426 -3.405 0.021 - CaHCO3+ 4.245e-05 3.158e-05 -4.372 -4.501 -0.129 - CaCO3 4.166e-06 4.371e-06 -5.380 -5.359 0.021 - CaOH+ 6.204e-09 4.622e-09 -8.207 -8.335 -0.128 - CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128 -Cl 1.697e-01 - Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 -H(0) 7.179e-15 - H2 3.590e-15 3.766e-15 -14.445 -14.424 0.021 -K 3.173e-03 - K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 - KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128 - KOH 1.639e-10 1.720e-10 -9.785 -9.764 0.021 -Mg 1.652e-02 - Mg+2 1.460e-02 4.968e-03 -1.836 -2.304 -0.468 - MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 - MgHCO3+ 1.545e-04 1.151e-04 -3.811 -3.939 -0.128 - MgCO3 9.408e-06 9.871e-06 -5.027 -5.006 0.021 - MgOH+ 5.396e-07 4.020e-07 -6.268 -6.396 -0.128 -Na 1.456e-01 - Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 - NaSO4- 1.138e-03 8.476e-04 -2.944 -3.072 -0.128 - NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 - NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 - NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.558 -63.537 0.021 -S(-2) 4.628e-22 - HS- 3.668e-22 2.581e-22 -21.436 -21.588 -0.153 - H2S 9.595e-23 1.007e-22 -22.018 -21.997 0.021 - S-2 2.378e-27 6.990e-28 -26.624 -27.156 -0.532 -S(6) 8.777e-03 - SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540 - MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 - NaSO4- 1.138e-03 8.476e-04 -2.944 -3.072 -0.128 - CaSO4 3.753e-04 3.938e-04 -3.426 -3.405 0.021 - KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128 - HSO4- 9.193e-09 6.849e-09 -8.037 -8.164 -0.128 - CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128 -Si 2.215e-05 - H4SiO4 2.204e-05 2.313e-05 -4.657 -4.636 0.021 - H3SiO4- 1.026e-07 7.646e-08 -6.989 -7.117 -0.128 - H2SiO4-2 3.784e-13 1.166e-13 -12.422 -12.933 -0.511 + OH- 3.170e-007 2.231e-007 -6.499 -6.651 -0.153 + H+ 5.603e-008 4.460e-008 -7.252 -7.351 -0.099 + H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 +C(-4) 3.069e-023 + CH4 3.069e-023 3.220e-023 -22.513 -22.492 0.021 +C(4) 3.189e-003 + HCO3- 2.662e-003 1.980e-003 -2.575 -2.703 -0.129 + CO2 1.904e-004 1.998e-004 -3.720 -3.699 0.021 + MgHCO3+ 1.545e-004 1.151e-004 -3.811 -3.939 -0.128 + NaHCO3 1.137e-004 1.192e-004 -3.944 -3.924 0.021 + CaHCO3+ 4.245e-005 3.158e-005 -4.372 -4.501 -0.129 + MgCO3 9.408e-006 9.871e-006 -5.027 -5.006 0.021 + CO3-2 6.803e-006 2.082e-006 -5.167 -5.682 -0.514 + NaCO3- 5.572e-006 4.151e-006 -5.254 -5.382 -0.128 + CaCO3 4.166e-006 4.371e-006 -5.380 -5.359 0.021 +Ca 4.350e-003 + Ca+2 3.928e-003 1.250e-003 -2.406 -2.903 -0.497 + CaSO4 3.753e-004 3.938e-004 -3.426 -3.405 0.021 + CaHCO3+ 4.245e-005 3.158e-005 -4.372 -4.501 -0.129 + CaCO3 4.166e-006 4.371e-006 -5.380 -5.359 0.021 + CaOH+ 6.204e-009 4.622e-009 -8.207 -8.335 -0.128 + CaHSO4+ 1.381e-010 1.029e-010 -9.860 -9.988 -0.128 +Cl 1.697e-001 + Cl- 1.697e-001 1.203e-001 -0.770 -0.920 -0.149 +H(0) 2.153e-014 + H2 1.077e-014 1.130e-014 -13.968 -13.947 0.021 +K 3.173e-003 + K+ 3.140e-003 2.226e-003 -2.503 -2.652 -0.149 + KSO4- 3.316e-005 2.470e-005 -4.479 -4.607 -0.128 + KOH 1.639e-010 1.720e-010 -9.785 -9.764 0.021 +Mg 1.652e-002 + Mg+2 1.460e-002 4.968e-003 -1.836 -2.304 -0.468 + MgSO4 1.753e-003 1.839e-003 -2.756 -2.735 0.021 + MgHCO3+ 1.545e-004 1.151e-004 -3.811 -3.939 -0.128 + MgCO3 9.408e-006 9.871e-006 -5.027 -5.006 0.021 + MgOH+ 5.396e-007 4.020e-007 -6.268 -6.396 -0.128 +Na 1.456e-001 + Na+ 1.444e-001 1.071e-001 -0.841 -0.970 -0.130 + NaSO4- 1.138e-003 8.476e-004 -2.944 -3.072 -0.128 + NaHCO3 1.137e-004 1.192e-004 -3.944 -3.924 0.021 + NaCO3- 5.572e-006 4.151e-006 -5.254 -5.382 -0.128 + NaOH 1.503e-008 1.577e-008 -7.823 -7.802 0.021 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.512 -64.491 0.021 +S(-2) 3.746e-020 + HS- 2.969e-020 2.090e-020 -19.527 -19.680 -0.153 + H2S 7.767e-021 8.149e-021 -20.110 -20.089 0.021 + S-2 1.925e-025 5.658e-026 -24.716 -25.247 -0.532 +S(6) 8.777e-003 + SO4-2 5.478e-003 1.579e-003 -2.261 -2.802 -0.540 + MgSO4 1.753e-003 1.839e-003 -2.756 -2.735 0.021 + NaSO4- 1.138e-003 8.476e-004 -2.944 -3.072 -0.128 + CaSO4 3.753e-004 3.938e-004 -3.426 -3.405 0.021 + KSO4- 3.316e-005 2.470e-005 -4.479 -4.607 -0.128 + HSO4- 9.193e-009 6.849e-009 -8.037 -8.164 -0.128 + CaHSO4+ 1.381e-010 1.029e-010 -9.860 -9.988 -0.128 +Si 2.215e-005 + H4SiO4 2.204e-005 2.313e-005 -4.657 -4.636 0.021 + H3SiO4- 1.026e-007 7.646e-008 -6.989 -7.117 -0.128 + H2SiO4-2 3.784e-013 1.166e-013 -12.422 -12.933 -0.511 ------------------------------Saturation indices------------------------------- @@ -455,22 +455,22 @@ Si 2.215e-05 Anhydrite -1.34 -5.70 -4.36 CaSO4 Aragonite -0.25 -8.58 -8.34 CaCO3 Calcite -0.10 -8.58 -8.48 CaCO3 - CH4(g) -21.54 -24.40 -2.86 CH4 + CH4(g) -19.63 -22.49 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -4.28 27.92 32.20 Mg3Si2O5(OH)4 CO2(g) -2.23 -3.70 -1.47 CO2 Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2 Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O - H2(g) -11.27 -14.42 -3.15 H2 + H2(g) -10.80 -13.95 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -21.00 -22.00 -1.00 H2S + H2S(g) -19.09 -20.09 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl - O2(g) -60.64 -63.54 -2.89 O2 + O2(g) -61.60 -64.49 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -15.61 -10.72 4.88 S + Sulfur -14.17 -9.29 4.88 S Talc -2.74 18.66 21.40 Mg3Si4O10(OH)2 @@ -508,105 +508,105 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.571e-02 -Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 +Calcite 0.00 -8.48 -8.48 1.000e+001 9.984e+000 -1.571e-002 +Dolomite 0.00 -17.09 -17.09 1.000e+001 1.001e+001 7.935e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.029e-03 3.029e-03 - Ca 1.213e-02 1.212e-02 - Cl 1.697e-01 1.697e-01 - K 3.173e-03 3.173e-03 - Mg 8.585e-03 8.585e-03 - Na 1.456e-01 1.456e-01 - S 8.777e-03 8.777e-03 - Si 2.215e-05 2.215e-05 + C 3.029e-003 3.029e-003 + Ca 1.213e-002 1.212e-002 + Cl 1.697e-001 1.697e-001 + K 3.173e-003 3.173e-003 + Mg 8.585e-003 8.585e-003 + Na 1.456e-001 1.456e-001 + S 8.777e-003 8.777e-003 + Si 2.215e-005 2.215e-005 ----------------------------Description of solution---------------------------- pH = 7.056 Charge balance - pe = -1.420 Adjusted to redox equilibrium + pe = -1.546 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 18723 Density (g/cm3) = 1.00534 Activity of water = 0.994 - Ionic strength = 2.087e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.704e-03 - Total CO2 (mol/kg) = 3.029e-03 + Ionic strength = 2.087e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.704e-003 + Total CO2 (mol/kg) = 3.029e-003 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.390e-04 + Electrical balance (eq) = 2.390e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 5 - Total H = 1.110131e+02 - Total O = 5.554912e+01 + Total H = 1.110131e+002 + Total O = 5.554912e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.609e-07 1.132e-07 -6.793 -6.946 -0.153 - H+ 1.104e-07 8.788e-08 -6.957 -7.056 -0.099 - H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 -C(-4) 6.810e-25 - CH4 6.810e-25 7.146e-25 -24.167 -24.146 0.021 -C(4) 3.029e-03 - HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129 - CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021 - CaHCO3+ 1.065e-04 7.920e-05 -3.973 -4.101 -0.129 - NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 - MgHCO3+ 7.221e-05 5.380e-05 -4.141 -4.269 -0.128 - CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 - CO3-2 3.109e-06 9.513e-07 -5.507 -6.022 -0.514 - NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128 - MgCO3 2.232e-06 2.341e-06 -5.651 -5.631 0.021 -Ca 1.213e-02 - Ca+2 1.095e-02 3.482e-03 -1.961 -2.458 -0.497 - CaSO4 1.067e-03 1.119e-03 -2.972 -2.951 0.021 - CaHCO3+ 1.065e-04 7.920e-05 -3.973 -4.101 -0.129 - CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 - CaOH+ 8.774e-09 6.537e-09 -8.057 -8.185 -0.128 - CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128 -Cl 1.697e-01 - Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 -H(0) 7.202e-15 - H2 3.601e-15 3.778e-15 -14.444 -14.423 0.021 -K 3.173e-03 - K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149 - KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128 - KOH 8.319e-11 8.729e-11 -10.080 -10.059 0.021 -Mg 8.585e-03 - Mg+2 7.582e-03 2.579e-03 -2.120 -2.588 -0.468 - MgSO4 9.283e-04 9.740e-04 -3.032 -3.011 0.021 - MgHCO3+ 7.221e-05 5.380e-05 -4.141 -4.269 -0.128 - MgCO3 2.232e-06 2.341e-06 -5.651 -5.631 0.021 - MgOH+ 1.422e-07 1.059e-07 -6.847 -6.975 -0.128 -Na 1.456e-01 - Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 - NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 - NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 - NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128 - NaOH 7.627e-09 8.002e-09 -8.118 -8.097 0.021 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.561 -63.540 0.021 -S(-2) 1.131e-21 - HS- 7.465e-22 5.254e-22 -21.127 -21.280 -0.153 - H2S 3.847e-22 4.037e-22 -21.415 -21.394 0.021 - S-2 2.457e-27 7.221e-28 -26.610 -27.141 -0.532 -S(6) 8.777e-03 - SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540 - NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 - CaSO4 1.067e-03 1.119e-03 -2.972 -2.951 0.021 - MgSO4 9.283e-04 9.740e-04 -3.032 -3.011 0.021 - KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128 - HSO4- 1.847e-08 1.376e-08 -7.733 -7.861 -0.128 - CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128 -Si 2.215e-05 - H4SiO4 2.210e-05 2.318e-05 -4.656 -4.635 0.021 - H3SiO4- 5.221e-08 3.890e-08 -7.282 -7.410 -0.128 - H2SiO4-2 9.772e-14 3.011e-14 -13.010 -13.521 -0.511 + OH- 1.609e-007 1.132e-007 -6.793 -6.946 -0.153 + H+ 1.104e-007 8.788e-008 -6.957 -7.056 -0.099 + H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 +C(-4) 6.919e-024 + CH4 6.919e-024 7.260e-024 -23.160 -23.139 0.021 +C(4) 3.029e-003 + HCO3- 2.397e-003 1.783e-003 -2.620 -2.749 -0.129 + CO2 3.377e-004 3.543e-004 -3.471 -3.451 0.021 + CaHCO3+ 1.065e-004 7.920e-005 -3.973 -4.101 -0.129 + NaHCO3 1.023e-004 1.073e-004 -3.990 -3.969 0.021 + MgHCO3+ 7.221e-005 5.380e-005 -4.141 -4.269 -0.128 + CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021 + CO3-2 3.109e-006 9.513e-007 -5.507 -6.022 -0.514 + NaCO3- 2.546e-006 1.897e-006 -5.594 -5.722 -0.128 + MgCO3 2.232e-006 2.341e-006 -5.651 -5.631 0.021 +Ca 1.213e-002 + Ca+2 1.095e-002 3.482e-003 -1.961 -2.458 -0.497 + CaSO4 1.067e-003 1.119e-003 -2.972 -2.951 0.021 + CaHCO3+ 1.065e-004 7.920e-005 -3.973 -4.101 -0.129 + CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021 + CaOH+ 8.774e-009 6.537e-009 -8.057 -8.185 -0.128 + CaHSO4+ 7.734e-010 5.762e-010 -9.112 -9.239 -0.128 +Cl 1.697e-001 + Cl- 1.697e-001 1.203e-001 -0.770 -0.920 -0.149 +H(0) 1.286e-014 + H2 6.429e-015 6.746e-015 -14.192 -14.171 0.021 +K 3.173e-003 + K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.149 + KSO4- 3.381e-005 2.519e-005 -4.471 -4.599 -0.128 + KOH 8.319e-011 8.729e-011 -10.080 -10.059 0.021 +Mg 8.585e-003 + Mg+2 7.582e-003 2.579e-003 -2.120 -2.588 -0.468 + MgSO4 9.283e-004 9.740e-004 -3.032 -3.011 0.021 + MgHCO3+ 7.221e-005 5.380e-005 -4.141 -4.269 -0.128 + MgCO3 2.232e-006 2.341e-006 -5.651 -5.631 0.021 + MgOH+ 1.422e-007 1.059e-007 -6.847 -6.975 -0.128 +Na 1.456e-001 + Na+ 1.444e-001 1.071e-001 -0.841 -0.970 -0.130 + NaSO4- 1.160e-003 8.644e-004 -2.935 -3.063 -0.128 + NaHCO3 1.023e-004 1.073e-004 -3.990 -3.969 0.021 + NaCO3- 2.546e-006 1.897e-006 -5.594 -5.722 -0.128 + NaOH 7.627e-009 8.002e-009 -8.118 -8.097 0.021 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.064 -64.043 0.021 +S(-2) 1.149e-020 + HS- 7.584e-021 5.337e-021 -20.120 -20.273 -0.153 + H2S 3.909e-021 4.101e-021 -20.408 -20.387 0.021 + S-2 2.496e-026 7.336e-027 -25.603 -26.135 -0.532 +S(6) 8.777e-003 + SO4-2 5.588e-003 1.611e-003 -2.253 -2.793 -0.540 + NaSO4- 1.160e-003 8.644e-004 -2.935 -3.063 -0.128 + CaSO4 1.067e-003 1.119e-003 -2.972 -2.951 0.021 + MgSO4 9.283e-004 9.740e-004 -3.032 -3.011 0.021 + KSO4- 3.381e-005 2.519e-005 -4.471 -4.599 -0.128 + HSO4- 1.847e-008 1.376e-008 -7.733 -7.861 -0.128 + CaHSO4+ 7.734e-010 5.762e-010 -9.112 -9.239 -0.128 +Si 2.215e-005 + H4SiO4 2.210e-005 2.318e-005 -4.656 -4.635 0.021 + H3SiO4- 5.221e-008 3.890e-008 -7.282 -7.410 -0.128 + H2SiO4-2 9.772e-014 3.011e-014 -13.010 -13.521 -0.511 ------------------------------Saturation indices------------------------------- @@ -615,22 +615,22 @@ Si 2.215e-05 Anhydrite -0.89 -5.25 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -21.29 -24.15 -2.86 CH4 + CH4(g) -20.28 -23.14 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4 CO2(g) -1.98 -3.45 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O - H2(g) -11.27 -14.42 -3.15 H2 + H2(g) -11.02 -14.17 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -20.40 -21.39 -1.00 H2S + H2S(g) -19.39 -20.39 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl - O2(g) -60.65 -63.54 -2.89 O2 + O2(g) -61.15 -64.04 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -15.00 -10.12 4.88 S + Sulfur -14.25 -9.37 4.88 S Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2 @@ -667,104 +667,104 @@ Using pure phase assemblage 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05 +Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -3.992e-005 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.229e-03 3.229e-03 - Ca 4.390e-03 4.390e-03 - Cl 1.697e-01 1.697e-01 - K 3.173e-03 3.173e-03 - Mg 1.652e-02 1.652e-02 - Na 1.456e-01 1.456e-01 - S 8.777e-03 8.777e-03 - Si 2.215e-05 2.215e-05 + C 3.229e-003 3.229e-003 + Ca 4.390e-003 4.390e-003 + Cl 1.697e-001 1.697e-001 + K 3.173e-003 3.173e-003 + Mg 1.652e-002 1.652e-002 + Na 1.456e-001 1.456e-001 + S 8.777e-003 8.777e-003 + Si 2.215e-005 2.215e-005 ----------------------------Description of solution---------------------------- pH = 7.442 Charge balance - pe = -1.806 Adjusted to redox equilibrium + pe = -1.931 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 18683 Density (g/cm3) = 1.00527 Activity of water = 0.994 - Ionic strength = 2.088e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.106e-03 - Total CO2 (mol/kg) = 3.229e-03 + Ionic strength = 2.088e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.106e-003 + Total CO2 (mol/kg) = 3.229e-003 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.390e-04 + Electrical balance (eq) = 2.390e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 3 - Total H = 1.110131e+02 - Total O = 5.554972e+01 + Total H = 1.110131e+002 + Total O = 5.554972e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 3.915e-07 2.755e-07 -6.407 -6.560 -0.153 - H+ 4.537e-08 3.612e-08 -7.343 -7.442 -0.099 - H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 -C(-4) 3.167e-25 - CH4 3.167e-25 3.323e-25 -24.499 -24.479 0.021 -C(4) 3.229e-03 - HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129 - MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 - CO2 1.576e-04 1.653e-04 -3.803 -3.782 0.021 - NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 - CaHCO3+ 4.376e-05 3.255e-05 -4.359 -4.487 -0.129 - MgCO3 1.187e-05 1.245e-05 -4.926 -4.905 0.021 - CO3-2 8.587e-06 2.628e-06 -5.066 -5.580 -0.514 - NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 - CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -Ca 4.390e-03 - Ca+2 3.963e-03 1.261e-03 -2.402 -2.899 -0.497 - CaSO4 3.784e-04 3.971e-04 -3.422 -3.401 0.021 - CaHCO3+ 4.376e-05 3.255e-05 -4.359 -4.487 -0.129 - CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 - CaOH+ 7.728e-09 5.758e-09 -8.112 -8.240 -0.128 - CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128 -Cl 1.697e-01 - Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 -H(0) 7.196e-15 - H2 3.598e-15 3.775e-15 -14.444 -14.423 0.021 -K 3.173e-03 - K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 - KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128 - KOH 2.025e-10 2.124e-10 -9.694 -9.673 0.021 -Mg 1.652e-02 - Mg+2 1.460e-02 4.966e-03 -1.836 -2.304 -0.468 - MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 - MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 - MgCO3 1.187e-05 1.245e-05 -4.926 -4.905 0.021 - MgOH+ 6.661e-07 4.963e-07 -6.176 -6.304 -0.128 -Na 1.456e-01 - Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 - NaSO4- 1.137e-03 8.472e-04 -2.944 -3.072 -0.128 - NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 - NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 - NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.560 -63.539 0.021 -S(-2) 3.631e-22 - HS- 2.996e-22 2.109e-22 -21.523 -21.676 -0.153 - H2S 6.347e-23 6.659e-23 -22.197 -22.177 0.021 - S-2 2.400e-27 7.052e-28 -26.620 -27.152 -0.532 -S(6) 8.777e-03 - SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540 - MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 - NaSO4- 1.137e-03 8.472e-04 -2.944 -3.072 -0.128 - CaSO4 3.784e-04 3.971e-04 -3.422 -3.401 0.021 - KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128 - HSO4- 7.441e-09 5.544e-09 -8.128 -8.256 -0.128 - CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128 -Si 2.215e-05 - H4SiO4 2.202e-05 2.311e-05 -4.657 -4.636 0.021 - H3SiO4- 1.266e-07 9.432e-08 -6.898 -7.025 -0.128 - H2SiO4-2 5.766e-13 1.776e-13 -12.239 -12.750 -0.511 + OH- 3.915e-007 2.755e-007 -6.407 -6.560 -0.153 + H+ 4.537e-008 3.612e-008 -7.343 -7.442 -0.099 + H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 +C(-4) 3.195e-024 + CH4 3.195e-024 3.353e-024 -23.495 -23.475 0.021 +C(4) 3.229e-003 + HCO3- 2.721e-003 2.024e-003 -2.565 -2.694 -0.129 + MgHCO3+ 1.579e-004 1.176e-004 -3.802 -3.930 -0.128 + CO2 1.576e-004 1.653e-004 -3.803 -3.782 0.021 + NaHCO3 1.161e-004 1.219e-004 -3.935 -3.914 0.021 + CaHCO3+ 4.376e-005 3.255e-005 -4.359 -4.487 -0.129 + MgCO3 1.187e-005 1.245e-005 -4.926 -4.905 0.021 + CO3-2 8.587e-006 2.628e-006 -5.066 -5.580 -0.514 + NaCO3- 7.033e-006 5.240e-006 -5.153 -5.281 -0.128 + CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021 +Ca 4.390e-003 + Ca+2 3.963e-003 1.261e-003 -2.402 -2.899 -0.497 + CaSO4 3.784e-004 3.971e-004 -3.422 -3.401 0.021 + CaHCO3+ 4.376e-005 3.255e-005 -4.359 -4.487 -0.129 + CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021 + CaOH+ 7.728e-009 5.758e-009 -8.112 -8.240 -0.128 + CaHSO4+ 1.128e-010 8.402e-011 -9.948 -10.076 -0.128 +Cl 1.697e-001 + Cl- 1.697e-001 1.203e-001 -0.770 -0.920 -0.149 +H(0) 1.282e-014 + H2 6.412e-015 6.728e-015 -14.193 -14.172 0.021 +K 3.173e-003 + K+ 3.140e-003 2.226e-003 -2.503 -2.652 -0.149 + KSO4- 3.314e-005 2.469e-005 -4.480 -4.607 -0.128 + KOH 2.025e-010 2.124e-010 -9.694 -9.673 0.021 +Mg 1.652e-002 + Mg+2 1.460e-002 4.966e-003 -1.836 -2.304 -0.468 + MgSO4 1.752e-003 1.838e-003 -2.757 -2.736 0.021 + MgHCO3+ 1.579e-004 1.176e-004 -3.802 -3.930 -0.128 + MgCO3 1.187e-005 1.245e-005 -4.926 -4.905 0.021 + MgOH+ 6.661e-007 4.963e-007 -6.176 -6.304 -0.128 +Na 1.456e-001 + Na+ 1.444e-001 1.071e-001 -0.841 -0.970 -0.130 + NaSO4- 1.137e-003 8.472e-004 -2.944 -3.072 -0.128 + NaHCO3 1.161e-004 1.219e-004 -3.935 -3.914 0.021 + NaCO3- 7.033e-006 5.240e-006 -5.153 -5.281 -0.128 + NaOH 1.856e-008 1.947e-008 -7.731 -7.711 0.021 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.062 -64.041 0.021 +S(-2) 3.664e-021 + HS- 3.024e-021 2.128e-021 -20.519 -20.672 -0.153 + H2S 6.404e-022 6.720e-022 -21.194 -21.173 0.021 + S-2 2.422e-026 7.116e-027 -25.616 -26.148 -0.532 +S(6) 8.777e-003 + SO4-2 5.477e-003 1.579e-003 -2.261 -2.802 -0.540 + MgSO4 1.752e-003 1.838e-003 -2.757 -2.736 0.021 + NaSO4- 1.137e-003 8.472e-004 -2.944 -3.072 -0.128 + CaSO4 3.784e-004 3.971e-004 -3.422 -3.401 0.021 + KSO4- 3.314e-005 2.469e-005 -4.480 -4.607 -0.128 + HSO4- 7.441e-009 5.544e-009 -8.128 -8.256 -0.128 + CaHSO4+ 1.128e-010 8.402e-011 -9.948 -10.076 -0.128 +Si 2.215e-005 + H4SiO4 2.202e-005 2.311e-005 -4.657 -4.636 0.021 + H3SiO4- 1.266e-007 9.432e-008 -6.898 -7.025 -0.128 + H2SiO4-2 5.766e-013 1.776e-013 -12.239 -12.750 -0.511 ------------------------------Saturation indices------------------------------- @@ -772,23 +772,23 @@ Si 2.215e-05 Anhydrite -1.34 -5.70 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 - CH4(g) -21.62 -24.48 -2.86 CH4 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -20.61 -23.47 -2.86 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4 CO2(g) -2.31 -3.78 -1.47 CO2 Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2 Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O - H2(g) -11.27 -14.42 -3.15 H2 + H2(g) -11.02 -14.17 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - H2S(g) -21.18 -22.18 -1.00 H2S + H2S(g) -20.18 -21.17 -1.00 H2S Halite -3.47 -1.89 1.58 NaCl - O2(g) -60.65 -63.54 -2.89 O2 + O2(g) -61.15 -64.04 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -15.79 -10.90 4.88 S + Sulfur -15.03 -10.15 4.88 S Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2 diff --git a/ex4.out b/ex4.out index e504b980..0ea96e1f 100644 --- a/ex4.out +++ b/ex4.out @@ -54,15 +54,15 @@ Initial solution 1. Precipitation from Central Oklahoma Elements Molality Moles - C(4) 1.092e-05 1.092e-05 Equilibrium with CO2(g) - Ca 9.581e-06 9.581e-06 - Cl 6.657e-06 6.657e-06 - K 9.207e-07 9.207e-07 - Mg 1.769e-06 1.769e-06 - N(-3) 1.485e-05 1.485e-05 - N(5) 1.692e-05 1.692e-05 - Na 6.133e-06 6.133e-06 - S(6) 1.353e-05 1.353e-05 + C(4) 1.092e-005 1.092e-005 Equilibrium with CO2(g) + Ca 9.581e-006 9.581e-006 + Cl 6.657e-006 6.657e-006 + K 9.207e-007 9.207e-007 + Mg 1.769e-006 1.769e-006 + N(-3) 1.485e-005 1.485e-005 + N(5) 1.692e-005 1.692e-005 + Na 6.133e-006 6.133e-006 + S(6) 1.353e-005 1.353e-005 ----------------------------Description of solution---------------------------- @@ -71,16 +71,16 @@ Initial solution 1. Precipitation from Central Oklahoma Specific Conductance (uS/cm, 25 oC) = 17 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 8.838e-05 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.185e-05 - Total CO2 (mol/kg) = 1.092e-05 + Ionic strength = 8.838e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -3.185e-005 + Total CO2 (mol/kg) = 1.092e-005 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.581e-05 + Electrical balance (eq) = 2.581e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29 Iterations = 3 - Total H = 1.110125e+02 - Total O = 5.550634e+01 + Total H = 1.110125e+002 + Total O = 5.550634e+001 ---------------------------------Redox couples--------------------------------- @@ -93,63 +93,63 @@ Initial solution 1. Precipitation from Central Oklahoma Log Log Log Species Molality Activity Molality Activity Gamma - H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005 - OH- 3.200e-10 3.166e-10 -9.495 -9.500 -0.005 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C(4) 1.092e-05 - CO2 1.077e-05 1.077e-05 -4.968 -4.968 0.000 - HCO3- 1.531e-07 1.514e-07 -6.815 -6.820 -0.005 - CaHCO3+ 1.787e-11 1.768e-11 -10.748 -10.753 -0.005 - MgHCO3+ 3.025e-12 2.992e-12 -11.519 -11.524 -0.005 - NaHCO3 5.166e-13 5.166e-13 -12.287 -12.287 0.000 - CO3-2 2.345e-13 2.246e-13 -12.630 -12.649 -0.019 - CaCO3 3.452e-15 3.452e-15 -14.462 -14.462 0.000 - MgCO3 3.619e-16 3.619e-16 -15.441 -15.441 0.000 - NaCO3- 2.565e-17 2.537e-17 -16.591 -16.596 -0.005 -Ca 9.581e-06 - Ca+2 9.557e-06 9.151e-06 -5.020 -5.039 -0.019 - CaSO4 2.353e-08 2.353e-08 -7.628 -7.628 0.000 - CaHCO3+ 1.787e-11 1.768e-11 -10.748 -10.753 -0.005 - CaHSO4+ 4.408e-12 4.360e-12 -11.356 -11.361 -0.005 - CaOH+ 4.855e-14 4.803e-14 -13.314 -13.319 -0.005 - CaCO3 3.452e-15 3.452e-15 -14.462 -14.462 0.000 -Cl 6.657e-06 - Cl- 6.657e-06 6.585e-06 -5.177 -5.181 -0.005 -H(0) 1.416e-20 - H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 -K 9.207e-07 - K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005 - KSO4- 8.337e-11 8.247e-11 -10.079 -10.084 -0.005 - KOH 9.984e-17 9.985e-17 -16.001 -16.001 0.000 -Mg 1.769e-06 - Mg+2 1.764e-06 1.689e-06 -5.754 -5.772 -0.019 - MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 - MgHCO3+ 3.025e-12 2.992e-12 -11.519 -11.524 -0.005 - MgOH+ 1.960e-13 1.939e-13 -12.708 -12.712 -0.005 - MgCO3 3.619e-16 3.619e-16 -15.441 -15.441 0.000 -N(-3) 1.485e-05 - NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 - NH4SO4- 2.465e-09 2.438e-09 -8.608 -8.613 -0.005 - NH3 2.646e-10 2.647e-10 -9.577 -9.577 0.000 -N(5) 1.692e-05 - NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 -Na 6.133e-06 - Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 - NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 - NaHCO3 5.166e-13 5.166e-13 -12.287 -12.287 0.000 - NaOH 1.267e-15 1.267e-15 -14.897 -14.897 0.000 - NaCO3- 2.565e-17 2.537e-17 -16.591 -16.596 -0.005 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 -S(6) 1.353e-05 - SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 - HSO4- 4.006e-08 3.963e-08 -7.397 -7.402 -0.005 - CaSO4 2.353e-08 2.353e-08 -7.628 -7.628 0.000 - MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 - NH4SO4- 2.465e-09 2.438e-09 -8.608 -8.613 -0.005 - NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 - KSO4- 8.337e-11 8.247e-11 -10.079 -10.084 -0.005 - CaHSO4+ 4.408e-12 4.360e-12 -11.356 -11.361 -0.005 + H+ 3.196e-005 3.162e-005 -4.495 -4.500 -0.005 + OH- 3.200e-010 3.166e-010 -9.495 -9.500 -0.005 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +C(4) 1.092e-005 + CO2 1.077e-005 1.077e-005 -4.968 -4.968 0.000 + HCO3- 1.531e-007 1.514e-007 -6.815 -6.820 -0.005 + CaHCO3+ 1.787e-011 1.768e-011 -10.748 -10.753 -0.005 + MgHCO3+ 3.025e-012 2.992e-012 -11.519 -11.524 -0.005 + NaHCO3 5.166e-013 5.166e-013 -12.287 -12.287 0.000 + CO3-2 2.345e-013 2.246e-013 -12.630 -12.649 -0.019 + CaCO3 3.452e-015 3.452e-015 -14.462 -14.462 0.000 + MgCO3 3.619e-016 3.619e-016 -15.441 -15.441 0.000 + NaCO3- 2.565e-017 2.537e-017 -16.591 -16.596 -0.005 +Ca 9.581e-006 + Ca+2 9.557e-006 9.151e-006 -5.020 -5.039 -0.019 + CaSO4 2.353e-008 2.353e-008 -7.628 -7.628 0.000 + CaHCO3+ 1.787e-011 1.768e-011 -10.748 -10.753 -0.005 + CaHSO4+ 4.408e-012 4.360e-012 -11.356 -11.361 -0.005 + CaOH+ 4.855e-014 4.803e-014 -13.314 -13.319 -0.005 + CaCO3 3.452e-015 3.452e-015 -14.462 -14.462 0.000 +Cl 6.657e-006 + Cl- 6.657e-006 6.585e-006 -5.177 -5.181 -0.005 +H(0) 1.416e-020 + H2 7.079e-021 7.079e-021 -20.150 -20.150 0.000 +K 9.207e-007 + K+ 9.206e-007 9.106e-007 -6.036 -6.041 -0.005 + KSO4- 8.337e-011 8.247e-011 -10.079 -10.084 -0.005 + KOH 9.984e-017 9.985e-017 -16.001 -16.001 0.000 +Mg 1.769e-006 + Mg+2 1.764e-006 1.689e-006 -5.754 -5.772 -0.019 + MgSO4 5.103e-009 5.103e-009 -8.292 -8.292 0.000 + MgHCO3+ 3.025e-012 2.992e-012 -11.519 -11.524 -0.005 + MgOH+ 1.960e-013 1.939e-013 -12.708 -12.712 -0.005 + MgCO3 3.619e-016 3.619e-016 -15.441 -15.441 0.000 +N(-3) 1.485e-005 + NH4+ 1.485e-005 1.469e-005 -4.828 -4.833 -0.005 + NH4SO4- 2.465e-009 2.438e-009 -8.608 -8.613 -0.005 + NH3 2.646e-010 2.647e-010 -9.577 -9.577 0.000 +N(5) 1.692e-005 + NO3- 1.692e-005 1.674e-005 -4.772 -4.776 -0.005 +Na 6.133e-006 + Na+ 6.133e-006 6.066e-006 -5.212 -5.217 -0.005 + NaSO4- 3.962e-010 3.919e-010 -9.402 -9.407 -0.005 + NaHCO3 5.166e-013 5.166e-013 -12.287 -12.287 0.000 + NaOH 1.267e-015 1.267e-015 -14.897 -14.897 0.000 + NaCO3- 2.565e-017 2.537e-017 -16.591 -16.596 -0.005 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -52.080 -52.080 0.000 +S(6) 1.353e-005 + SO4-2 1.346e-005 1.289e-005 -4.871 -4.890 -0.019 + HSO4- 4.006e-008 3.963e-008 -7.397 -7.402 -0.005 + CaSO4 2.353e-008 2.353e-008 -7.628 -7.628 0.000 + MgSO4 5.103e-009 5.103e-009 -8.292 -8.292 0.000 + NH4SO4- 2.465e-009 2.438e-009 -8.608 -8.613 -0.005 + NaSO4- 3.962e-010 3.919e-010 -9.402 -9.407 -0.005 + KSO4- 8.337e-011 8.247e-011 -10.079 -10.084 -0.005 + CaHSO4+ 4.408e-012 4.360e-012 -11.356 -11.361 -0.005 ------------------------------Saturation indices------------------------------- @@ -179,7 +179,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 1. - 5.273e+01 moles of the following reaction have been added: + 5.273e+001 moles of the following reaction have been added: Relative Reactant moles @@ -195,14 +195,14 @@ Reaction 1. Irreversible reaction defined in simulation 1. Elements Molality Moles - C 2.183e-04 1.092e-05 - Ca 1.916e-04 9.581e-06 - Cl 1.331e-04 6.657e-06 - K 1.841e-05 9.207e-07 - Mg 3.536e-05 1.769e-06 - N 6.352e-04 3.177e-05 - Na 1.226e-04 6.133e-06 - S 2.706e-04 1.353e-05 + C 2.183e-004 1.092e-005 + Ca 1.916e-004 9.581e-006 + Cl 1.331e-004 6.657e-006 + K 1.841e-005 9.207e-007 + Mg 3.536e-005 1.769e-006 + N 6.352e-004 3.177e-005 + Na 1.226e-004 6.133e-006 + S 2.706e-004 1.353e-005 ----------------------------Description of solution---------------------------- @@ -211,89 +211,89 @@ Reaction 1. Irreversible reaction defined in simulation 1. Specific Conductance (uS/cm, 25 oC) = 342 Density (g/cm3) = 0.99709 Activity of water = 1.000 - Ionic strength = 1.528e-03 - Mass of water (kg) = 5.002e-02 - Total alkalinity (eq/kg) = -7.555e-04 - Total CO2 (mol/kg) = 2.183e-04 + Ionic strength = 1.528e-003 + Mass of water (kg) = 5.002e-002 + Total alkalinity (eq/kg) = -7.555e-004 + Total CO2 (mol/kg) = 2.183e-004 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.581e-05 + Electrical balance (eq) = 2.581e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31 Iterations = 32 - Total H = 5.552525e+00 - Total O = 2.776344e+00 + Total H = 5.552525e+000 + Total O = 2.776344e+000 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 7.406e-04 7.108e-04 -3.130 -3.148 -0.018 - OH- 1.472e-11 1.408e-11 -10.832 -10.851 -0.019 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 -C(4) 2.183e-04 - CO2 2.182e-04 2.182e-04 -3.661 -3.661 0.000 - HCO3- 1.425e-07 1.366e-07 -6.846 -6.865 -0.019 - CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 - MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 - NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 - CO3-2 1.070e-14 9.010e-15 -13.971 -14.045 -0.074 - CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 - MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 - NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019 -Ca 1.916e-04 - Ca+2 1.851e-04 1.559e-04 -3.733 -3.807 -0.075 - CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 - CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019 - CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 - CaOH+ 3.801e-14 3.639e-14 -13.420 -13.439 -0.019 - CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 -Cl 1.331e-04 - Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 -K 1.841e-05 - K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 - KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019 - KOH 8.579e-17 8.582e-17 -16.067 -16.066 0.000 -Mg 3.536e-05 - Mg+2 3.396e-05 2.864e-05 -4.469 -4.543 -0.074 - MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 - MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 - MgOH+ 1.528e-13 1.463e-13 -12.816 -12.835 -0.019 - MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -48.438 -48.457 -0.019 - NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019 - NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 -N(0) 4.751e-04 - N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 -N(3) 2.623e-15 - NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 -N(5) 1.601e-04 - NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 -Na 1.226e-04 - Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 - NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019 - NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 - NaOH 1.090e-15 1.090e-15 -14.963 -14.962 0.000 - NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019 -O(0) 8.553e-08 - O2 4.277e-08 4.278e-08 -7.369 -7.369 0.000 -S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -126.809 -126.809 0.000 - HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 - S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 -S(6) 2.706e-04 - SO4-2 2.475e-04 2.083e-04 -3.606 -3.681 -0.075 - HSO4- 1.503e-05 1.439e-05 -4.823 -4.842 -0.019 - CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 - MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 - NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019 - CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019 - KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019 - NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019 + H+ 7.406e-004 7.108e-004 -3.130 -3.148 -0.018 + OH- 1.472e-011 1.408e-011 -10.832 -10.851 -0.019 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -136.693 -136.693 0.000 +C(4) 2.183e-004 + CO2 2.182e-004 2.182e-004 -3.661 -3.661 0.000 + HCO3- 1.425e-007 1.366e-007 -6.846 -6.865 -0.019 + CaHCO3+ 2.834e-010 2.715e-010 -9.548 -9.566 -0.019 + MgHCO3+ 4.780e-011 4.576e-011 -10.321 -10.340 -0.019 + NaHCO3 9.005e-012 9.008e-012 -11.046 -11.045 0.000 + CO3-2 1.070e-014 9.010e-015 -13.971 -14.045 -0.074 + CaCO3 2.358e-015 2.359e-015 -14.627 -14.627 0.000 + MgCO3 2.461e-016 2.462e-016 -15.609 -15.609 0.000 + NaCO3- 2.056e-017 1.968e-017 -16.687 -16.706 -0.019 +Ca 1.916e-004 + Ca+2 1.851e-004 1.559e-004 -3.733 -3.807 -0.075 + CaSO4 6.474e-006 6.477e-006 -5.189 -5.189 0.000 + CaHSO4+ 2.817e-008 2.697e-008 -7.550 -7.569 -0.019 + CaHCO3+ 2.834e-010 2.715e-010 -9.548 -9.566 -0.019 + CaOH+ 3.801e-014 3.639e-014 -13.420 -13.439 -0.019 + CaCO3 2.358e-015 2.359e-015 -14.627 -14.627 0.000 +Cl 1.331e-004 + Cl- 1.331e-004 1.274e-004 -3.876 -3.895 -0.019 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.506 -42.506 0.000 +K 1.841e-005 + K+ 1.838e-005 1.759e-005 -4.736 -4.755 -0.019 + KSO4- 2.689e-008 2.575e-008 -7.570 -7.589 -0.019 + KOH 8.579e-017 8.582e-017 -16.067 -16.066 0.000 +Mg 3.536e-005 + Mg+2 3.396e-005 2.864e-005 -4.469 -4.543 -0.074 + MgSO4 1.398e-006 1.398e-006 -5.855 -5.854 0.000 + MgHCO3+ 4.780e-011 4.576e-011 -10.321 -10.340 -0.019 + MgOH+ 1.528e-013 1.463e-013 -12.816 -12.835 -0.019 + MgCO3 2.461e-016 2.462e-016 -15.609 -15.609 0.000 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -48.438 -48.457 -0.019 + NH4SO4- 0.000e+000 0.000e+000 -51.009 -51.028 -0.019 + NH3 0.000e+000 0.000e+000 -54.553 -54.553 0.000 +N(0) 4.751e-004 + N2 2.375e-004 2.376e-004 -3.624 -3.624 0.000 +N(3) 2.623e-015 + NO2- 2.623e-015 2.510e-015 -14.581 -14.600 -0.019 +N(5) 1.601e-004 + NO3- 1.601e-004 1.532e-004 -3.796 -3.815 -0.019 +Na 1.226e-004 + Na+ 1.225e-004 1.173e-004 -3.912 -3.931 -0.019 + NaSO4- 1.279e-007 1.224e-007 -6.893 -6.912 -0.019 + NaHCO3 9.005e-012 9.008e-012 -11.046 -11.045 0.000 + NaOH 1.090e-015 1.090e-015 -14.963 -14.962 0.000 + NaCO3- 2.056e-017 1.968e-017 -16.687 -16.706 -0.019 +O(0) 8.553e-008 + O2 4.277e-008 4.278e-008 -7.369 -7.369 0.000 +S(-2) 0.000e+000 + H2S 0.000e+000 0.000e+000 -126.809 -126.809 0.000 + HS- 0.000e+000 0.000e+000 -130.583 -130.602 -0.019 + S-2 0.000e+000 0.000e+000 -140.297 -140.372 -0.075 +S(6) 2.706e-004 + SO4-2 2.475e-004 2.083e-004 -3.606 -3.681 -0.075 + HSO4- 1.503e-005 1.439e-005 -4.823 -4.842 -0.019 + CaSO4 6.474e-006 6.477e-006 -5.189 -5.189 0.000 + MgSO4 1.398e-006 1.398e-006 -5.855 -5.854 0.000 + NaSO4- 1.279e-007 1.224e-007 -6.893 -6.912 -0.019 + CaHSO4+ 2.817e-008 2.697e-008 -7.550 -7.569 -0.019 + KSO4- 2.689e-008 2.575e-008 -7.570 -7.589 -0.019 + NH4SO4- 0.000e+000 0.000e+000 -51.009 -51.028 -0.019 ------------------------------Saturation indices------------------------------- @@ -345,20 +345,20 @@ Using mix 1. Mixture 1. - 2.000e+01 Solution 2 Solution after simulation 1. + 2.000e+001 Solution 2 Solution after simulation 1. -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.183e-04 2.184e-04 - Ca 1.916e-04 1.916e-04 - Cl 1.331e-04 1.331e-04 - K 1.841e-05 1.841e-05 - Mg 3.536e-05 3.537e-05 - N 6.352e-04 6.354e-04 - Na 1.226e-04 1.227e-04 - S 2.706e-04 2.707e-04 + C 2.183e-004 2.184e-004 + Ca 1.916e-004 1.916e-004 + Cl 1.331e-004 1.331e-004 + K 1.841e-005 1.841e-005 + Mg 3.536e-005 3.537e-005 + N 6.352e-004 6.354e-004 + Na 1.226e-004 1.227e-004 + S 2.706e-004 2.707e-004 ----------------------------Description of solution---------------------------- @@ -367,89 +367,89 @@ Mixture 1. Specific Conductance (uS/cm, 25 oC) = 342 Density (g/cm3) = 0.99709 Activity of water = 1.000 - Ionic strength = 1.528e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.555e-04 - Total CO2 (mol/kg) = 2.183e-04 + Ionic strength = 1.528e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -7.555e-004 + Total CO2 (mol/kg) = 2.183e-004 Temperature (deg C) = 25.00 - Electrical balance (eq) = 5.162e-04 + Electrical balance (eq) = 5.162e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31 Iterations = 0 - Total H = 1.110505e+02 - Total O = 5.552687e+01 + Total H = 1.110505e+002 + Total O = 5.552687e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 7.406e-04 7.108e-04 -3.130 -3.148 -0.018 - OH- 1.472e-11 1.408e-11 -10.832 -10.851 -0.019 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 -C(4) 2.183e-04 - CO2 2.182e-04 2.182e-04 -3.661 -3.661 0.000 - HCO3- 1.425e-07 1.366e-07 -6.846 -6.865 -0.019 - CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 - MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 - NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 - CO3-2 1.070e-14 9.010e-15 -13.971 -14.045 -0.074 - CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 - MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 - NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019 -Ca 1.916e-04 - Ca+2 1.851e-04 1.559e-04 -3.733 -3.807 -0.075 - CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 - CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019 - CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 - CaOH+ 3.801e-14 3.639e-14 -13.420 -13.439 -0.019 - CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 -Cl 1.331e-04 - Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 -K 1.841e-05 - K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 - KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019 - KOH 8.579e-17 8.582e-17 -16.067 -16.066 0.000 -Mg 3.536e-05 - Mg+2 3.396e-05 2.864e-05 -4.469 -4.543 -0.074 - MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 - MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 - MgOH+ 1.528e-13 1.463e-13 -12.816 -12.835 -0.019 - MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -48.438 -48.457 -0.019 - NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019 - NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 -N(0) 4.751e-04 - N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 -N(3) 2.623e-15 - NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 -N(5) 1.601e-04 - NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 -Na 1.226e-04 - Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 - NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019 - NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 - NaOH 1.090e-15 1.090e-15 -14.963 -14.962 0.000 - NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019 -O(0) 8.553e-08 - O2 4.277e-08 4.278e-08 -7.369 -7.369 0.000 -S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -126.809 -126.809 0.000 - HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 - S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 -S(6) 2.706e-04 - SO4-2 2.475e-04 2.083e-04 -3.606 -3.681 -0.075 - HSO4- 1.503e-05 1.439e-05 -4.823 -4.842 -0.019 - CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 - MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 - NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019 - CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019 - KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019 - NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019 + H+ 7.406e-004 7.108e-004 -3.130 -3.148 -0.018 + OH- 1.472e-011 1.408e-011 -10.832 -10.851 -0.019 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -136.693 -136.693 0.000 +C(4) 2.183e-004 + CO2 2.182e-004 2.182e-004 -3.661 -3.661 0.000 + HCO3- 1.425e-007 1.366e-007 -6.846 -6.865 -0.019 + CaHCO3+ 2.834e-010 2.715e-010 -9.548 -9.566 -0.019 + MgHCO3+ 4.780e-011 4.576e-011 -10.321 -10.340 -0.019 + NaHCO3 9.005e-012 9.008e-012 -11.046 -11.045 0.000 + CO3-2 1.070e-014 9.010e-015 -13.971 -14.045 -0.074 + CaCO3 2.358e-015 2.359e-015 -14.627 -14.627 0.000 + MgCO3 2.461e-016 2.462e-016 -15.609 -15.609 0.000 + NaCO3- 2.056e-017 1.968e-017 -16.687 -16.706 -0.019 +Ca 1.916e-004 + Ca+2 1.851e-004 1.559e-004 -3.733 -3.807 -0.075 + CaSO4 6.474e-006 6.477e-006 -5.189 -5.189 0.000 + CaHSO4+ 2.817e-008 2.697e-008 -7.550 -7.569 -0.019 + CaHCO3+ 2.834e-010 2.715e-010 -9.548 -9.566 -0.019 + CaOH+ 3.801e-014 3.639e-014 -13.420 -13.439 -0.019 + CaCO3 2.358e-015 2.359e-015 -14.627 -14.627 0.000 +Cl 1.331e-004 + Cl- 1.331e-004 1.274e-004 -3.876 -3.895 -0.019 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.506 -42.506 0.000 +K 1.841e-005 + K+ 1.838e-005 1.759e-005 -4.736 -4.755 -0.019 + KSO4- 2.689e-008 2.575e-008 -7.570 -7.589 -0.019 + KOH 8.579e-017 8.582e-017 -16.067 -16.066 0.000 +Mg 3.536e-005 + Mg+2 3.396e-005 2.864e-005 -4.469 -4.543 -0.074 + MgSO4 1.398e-006 1.398e-006 -5.855 -5.854 0.000 + MgHCO3+ 4.780e-011 4.576e-011 -10.321 -10.340 -0.019 + MgOH+ 1.528e-013 1.463e-013 -12.816 -12.835 -0.019 + MgCO3 2.461e-016 2.462e-016 -15.609 -15.609 0.000 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -48.438 -48.457 -0.019 + NH4SO4- 0.000e+000 0.000e+000 -51.009 -51.028 -0.019 + NH3 0.000e+000 0.000e+000 -54.553 -54.553 0.000 +N(0) 4.751e-004 + N2 2.375e-004 2.376e-004 -3.624 -3.624 0.000 +N(3) 2.623e-015 + NO2- 2.623e-015 2.510e-015 -14.581 -14.600 -0.019 +N(5) 1.601e-004 + NO3- 1.601e-004 1.532e-004 -3.796 -3.815 -0.019 +Na 1.226e-004 + Na+ 1.225e-004 1.173e-004 -3.912 -3.931 -0.019 + NaSO4- 1.279e-007 1.224e-007 -6.893 -6.912 -0.019 + NaHCO3 9.005e-012 9.008e-012 -11.046 -11.045 0.000 + NaOH 1.090e-015 1.090e-015 -14.963 -14.962 0.000 + NaCO3- 2.056e-017 1.968e-017 -16.687 -16.706 -0.019 +O(0) 8.553e-008 + O2 4.277e-008 4.278e-008 -7.369 -7.369 0.000 +S(-2) 0.000e+000 + H2S 0.000e+000 0.000e+000 -126.809 -126.809 0.000 + HS- 0.000e+000 0.000e+000 -130.583 -130.602 -0.019 + S-2 0.000e+000 0.000e+000 -140.297 -140.372 -0.075 +S(6) 2.706e-004 + SO4-2 2.475e-004 2.083e-004 -3.606 -3.681 -0.075 + HSO4- 1.503e-005 1.439e-005 -4.823 -4.842 -0.019 + CaSO4 6.474e-006 6.477e-006 -5.189 -5.189 0.000 + MgSO4 1.398e-006 1.398e-006 -5.855 -5.854 0.000 + NaSO4- 1.279e-007 1.224e-007 -6.893 -6.912 -0.019 + CaHSO4+ 2.817e-008 2.697e-008 -7.550 -7.569 -0.019 + KSO4- 2.689e-008 2.575e-008 -7.570 -7.589 -0.019 + NH4SO4- 0.000e+000 0.000e+000 -51.009 -51.028 -0.019 ------------------------------Saturation indices------------------------------- diff --git a/ex5 b/ex5 index 5ab42287..ff3df1ef 100644 --- a/ex5 +++ b/ex5 @@ -11,10 +11,22 @@ EQUILIBRIUM_PHASES 1 REACTION 1 O2 1.0 NaCl 0.5 - 0.0 0.001 0.005 0.01 0.05 + 0.0 0.001 0.005 0.01 0.03 0.05 SELECTED_OUTPUT -file ex5.sel -total Cl -si Gypsum -equilibrium_phases pyrite goethite calcite CO2(g) gypsum +USER_GRAPH Example 5 + -headings Pyrite Goethite Calcite CO2(g) Gypsum SI_Gypsum + -chart_title "Pyrite Oxidation" + -axis_titles "O2 ADDED, IN MILLIMOLES" "MILLIMOLES DISSOLVED" "SATURATION INDEX" + 10 x = RXN * 1e3 + 20 PLOT_XY x, 1e3 * (10 - EQUI("Pyrite")), symbol = Plus + 30 PLOT_XY x, 1e3 * (10 - EQUI("Goethite")), symbol = Plus + 40 PLOT_XY x, 1e3 * (10 - EQUI("Calcite")), symbol = Plus + 50 PLOT_XY x, 1e3 * (10 - EQUI("CO2(g)")), symbol = Plus + 60 PLOT_XY x, 1e3 * (-EQUI("Gypsum")), symbol = Plus, color = Magenta + 70 PLOT_XY x, SI("Gypsum"), y-axis = 2, line_width = 2, symbol = Circle, \ + symbol_size = 8, color = Magenta END diff --git a/ex5.out b/ex5.out index dcc7f7ab..82bcf223 100644 --- a/ex5.out +++ b/ex5.out @@ -32,12 +32,23 @@ Reading input data for simulation 1. REACTION 1 O2 1.0 NaCl 0.5 - 0.0 0.001 0.005 0.01 0.05 + 0.0 0.001 0.005 0.01 0.03 0.05 SELECTED_OUTPUT file ex5.sel totals Cl si Gypsum equilibrium_phases pyrite goethite calcite CO2(g) gypsum + USER_GRAPH Example 5 + -headings Pyrite Goethite Calcite CO2(g) Gypsum SI_Gypsum + -chart_title "Pyrite Oxidation" + -axis_titles "O2 ADDED, IN MILLIMOLES" "MILLIMOLES DISSOLVED" "SATURATION INDEX" + 10 x = RXN * 1e3 + 20 PLOT_XY x, 1e3 * (10 - EQUI("Pyrite")), symbol = Plus + 30 PLOT_XY x, 1e3 * (10 - EQUI("Goethite")), symbol = Plus + 40 PLOT_XY x, 1e3 * (10 - EQUI("Calcite")), symbol = Plus + 50 PLOT_XY x, 1e3 * (10 - EQUI("CO2(g)")), symbol = Plus + 60 PLOT_XY x, 1e3 * (-EQUI("Gypsum")), symbol = Plus, color = Magenta + 70 PLOT_XY x, SI("Gypsum"), y-axis = 2, line_width = 2, symbol = Circle, symbol_size = 8, color = Magenta END ----- TITLE @@ -64,30 +75,30 @@ Initial solution 1. PURE WATER Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.001e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.082e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.001e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.082e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000 - H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 -H(0) 1.416e-25 - H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 + OH- 1.002e-007 1.001e-007 -6.999 -6.999 -0.000 + H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 + H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 ------------------------------Saturation indices------------------------------- @@ -110,7 +121,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 1. - 0.000e+00 moles of the following reaction have been added: + 0.000e+000 moles of the following reaction have been added: Relative Reactant moles @@ -129,20 +140,20 @@ Reaction 1. Irreversible reaction defined in simulation 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.934e-04 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.870e-04 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.105e-08 -Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08 +Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -4.934e-004 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 -4.870e-004 +Goethite -0.00 -1.00 -1.00 1.000e+001 1.000e+001 1.105e-008 +Gypsum -6.13 -10.71 -4.58 0.000e+000 0 0.000e+000 +Pyrite 0.00 -18.48 -18.48 1.000e+001 1.000e+001 -3.154e-008 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.804e-04 9.804e-04 - Ca 4.934e-04 4.934e-04 - Fe 2.049e-08 2.049e-08 - S 6.308e-08 6.308e-08 + C 9.804e-004 9.804e-004 + Ca 4.934e-004 4.934e-004 + Fe 2.049e-008 2.049e-008 + S 6.308e-008 6.308e-008 ----------------------------Description of solution---------------------------- @@ -151,82 +162,82 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08 Specific Conductance (uS/cm, 25 oC) = 96 Density (g/cm3) = 0.99711 Activity of water = 1.000 - Ionic strength = 1.463e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.867e-04 - Total CO2 (mol/kg) = 9.803e-04 + Ionic strength = 1.463e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 9.867e-004 + Total CO2 (mol/kg) = 9.803e-004 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 - Total H = 1.110124e+02 - Total O = 5.550867e+01 + Total H = 1.110124e+002 + Total O = 5.550867e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.987e-06 1.903e-06 -5.702 -5.720 -0.019 - H+ 5.476e-09 5.260e-09 -8.262 -8.279 -0.018 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -C(-4) 5.403e-08 - CH4 5.403e-08 5.405e-08 -7.267 -7.267 0.000 -C(4) 9.803e-04 - HCO3- 9.494e-04 9.104e-04 -3.023 -3.041 -0.018 - CO2 1.076e-05 1.077e-05 -4.968 -4.968 0.000 - CO3-2 9.603e-06 8.117e-06 -5.018 -5.091 -0.073 - CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 - CaHCO3+ 4.943e-06 4.740e-06 -5.306 -5.324 -0.018 - FeCO3 2.600e-09 2.601e-09 -8.585 -8.585 0.000 - FeHCO3+ 1.269e-09 1.216e-09 -8.896 -8.915 -0.019 -Ca 4.934e-04 - Ca+2 4.829e-04 4.081e-04 -3.316 -3.389 -0.073 - CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 - CaHCO3+ 4.943e-06 4.740e-06 -5.306 -5.324 -0.018 - CaOH+ 1.344e-08 1.288e-08 -7.872 -7.890 -0.019 - CaSO4 3.896e-09 3.897e-09 -8.409 -8.409 0.000 - CaHSO4+ 1.253e-16 1.201e-16 -15.902 -15.920 -0.019 -Fe(2) 2.049e-08 - Fe+2 1.578e-08 1.336e-08 -7.802 -7.874 -0.072 - FeCO3 2.600e-09 2.601e-09 -8.585 -8.585 0.000 - FeHCO3+ 1.269e-09 1.216e-09 -8.896 -8.915 -0.019 - FeOH+ 8.381e-10 8.031e-10 -9.077 -9.095 -0.019 - FeSO4 1.137e-13 1.137e-13 -12.944 -12.944 0.000 - Fe(HS)2 6.287e-17 6.289e-17 -16.202 -16.201 0.000 - FeHSO4+ 4.102e-21 3.931e-21 -20.387 -20.406 -0.019 - Fe(HS)3- 1.643e-23 1.574e-23 -22.784 -22.803 -0.019 -Fe(3) 3.369e-14 - Fe(OH)3 2.753e-14 2.754e-14 -13.560 -13.560 0.000 - Fe(OH)4- 4.984e-15 4.776e-15 -14.302 -14.321 -0.019 - Fe(OH)2+ 1.174e-15 1.124e-15 -14.931 -14.949 -0.019 - FeOH+2 2.119e-20 1.786e-20 -19.674 -19.748 -0.074 - Fe+3 2.091e-26 1.455e-26 -25.680 -25.837 -0.158 - FeSO4+ 7.970e-30 7.637e-30 -29.099 -29.117 -0.019 - Fe(SO4)2- 8.346e-36 7.997e-36 -35.079 -35.097 -0.019 - FeHSO4+2 1.276e-37 1.076e-37 -36.894 -36.968 -0.074 - Fe2(OH)2+4 1.700e-38 8.587e-39 -37.769 -38.066 -0.297 - Fe3(OH)4+5 0.000e+00 0.000e+00 -50.232 -50.695 -0.464 -H(0) 3.009e-10 - H2 1.505e-10 1.505e-10 -9.823 -9.822 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.735 -72.735 0.000 -S(-2) 2.505e-09 - HS- 2.399e-09 2.298e-09 -8.620 -8.639 -0.019 - H2S 1.057e-10 1.057e-10 -9.976 -9.976 0.000 - S-2 6.249e-14 5.278e-14 -13.204 -13.278 -0.073 - Fe(HS)2 6.287e-17 6.289e-17 -16.202 -16.201 0.000 - Fe(HS)3- 1.643e-23 1.574e-23 -22.784 -22.803 -0.019 -S(6) 6.057e-08 - SO4-2 5.668e-08 4.786e-08 -7.247 -7.320 -0.073 - CaSO4 3.896e-09 3.897e-09 -8.409 -8.409 0.000 - FeSO4 1.137e-13 1.137e-13 -12.944 -12.944 0.000 - HSO4- 2.554e-14 2.448e-14 -13.593 -13.611 -0.019 - CaHSO4+ 1.253e-16 1.201e-16 -15.902 -15.920 -0.019 - FeHSO4+ 4.102e-21 3.931e-21 -20.387 -20.406 -0.019 - FeSO4+ 7.970e-30 7.637e-30 -29.099 -29.117 -0.019 - Fe(SO4)2- 8.346e-36 7.997e-36 -35.079 -35.097 -0.019 - FeHSO4+2 1.276e-37 1.076e-37 -36.894 -36.968 -0.074 + OH- 1.987e-006 1.903e-006 -5.702 -5.720 -0.019 + H+ 5.476e-009 5.260e-009 -8.262 -8.279 -0.018 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +C(-4) 5.403e-008 + CH4 5.403e-008 5.405e-008 -7.267 -7.267 0.000 +C(4) 9.803e-004 + HCO3- 9.494e-004 9.104e-004 -3.023 -3.041 -0.018 + CO2 1.076e-005 1.077e-005 -4.968 -4.968 0.000 + CO3-2 9.603e-006 8.117e-006 -5.018 -5.091 -0.073 + CaCO3 5.563e-006 5.565e-006 -5.255 -5.255 0.000 + CaHCO3+ 4.943e-006 4.740e-006 -5.306 -5.324 -0.018 + FeCO3 2.600e-009 2.601e-009 -8.585 -8.585 0.000 + FeHCO3+ 1.269e-009 1.216e-009 -8.896 -8.915 -0.019 +Ca 4.934e-004 + Ca+2 4.829e-004 4.081e-004 -3.316 -3.389 -0.073 + CaCO3 5.563e-006 5.565e-006 -5.255 -5.255 0.000 + CaHCO3+ 4.943e-006 4.740e-006 -5.306 -5.324 -0.018 + CaOH+ 1.344e-008 1.288e-008 -7.872 -7.890 -0.019 + CaSO4 3.896e-009 3.897e-009 -8.409 -8.409 0.000 + CaHSO4+ 1.253e-016 1.201e-016 -15.902 -15.920 -0.019 +Fe(2) 2.049e-008 + Fe+2 1.578e-008 1.336e-008 -7.802 -7.874 -0.072 + FeCO3 2.600e-009 2.601e-009 -8.585 -8.585 0.000 + FeHCO3+ 1.269e-009 1.216e-009 -8.896 -8.915 -0.019 + FeOH+ 8.381e-010 8.031e-010 -9.077 -9.095 -0.019 + FeSO4 1.137e-013 1.137e-013 -12.944 -12.944 0.000 + Fe(HS)2 6.287e-017 6.289e-017 -16.202 -16.201 0.000 + FeHSO4+ 4.102e-021 3.931e-021 -20.387 -20.406 -0.019 + Fe(HS)3- 1.643e-023 1.574e-023 -22.784 -22.803 -0.019 +Fe(3) 3.369e-014 + Fe(OH)3 2.753e-014 2.754e-014 -13.560 -13.560 0.000 + Fe(OH)4- 4.984e-015 4.776e-015 -14.302 -14.321 -0.019 + Fe(OH)2+ 1.174e-015 1.124e-015 -14.931 -14.949 -0.019 + FeOH+2 2.119e-020 1.786e-020 -19.674 -19.748 -0.074 + Fe+3 2.091e-026 1.455e-026 -25.680 -25.837 -0.158 + FeSO4+ 7.970e-030 7.637e-030 -29.099 -29.117 -0.019 + Fe(SO4)2- 8.346e-036 7.997e-036 -35.079 -35.097 -0.019 + FeHSO4+2 1.276e-037 1.076e-037 -36.894 -36.968 -0.074 + Fe2(OH)2+4 1.700e-038 8.587e-039 -37.769 -38.066 -0.297 + Fe3(OH)4+5 0.000e+000 0.000e+000 -50.232 -50.695 -0.464 +H(0) 3.009e-010 + H2 1.505e-010 1.505e-010 -9.823 -9.822 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.735 -72.735 0.000 +S(-2) 2.505e-009 + HS- 2.399e-009 2.298e-009 -8.620 -8.639 -0.019 + H2S 1.057e-010 1.057e-010 -9.976 -9.976 0.000 + S-2 6.249e-014 5.278e-014 -13.204 -13.278 -0.073 + Fe(HS)2 6.287e-017 6.289e-017 -16.202 -16.201 0.000 + Fe(HS)3- 1.643e-023 1.574e-023 -22.784 -22.803 -0.019 +S(6) 6.057e-008 + SO4-2 5.668e-008 4.786e-008 -7.247 -7.320 -0.073 + CaSO4 3.896e-009 3.897e-009 -8.409 -8.409 0.000 + FeSO4 1.137e-013 1.137e-013 -12.944 -12.944 0.000 + HSO4- 2.554e-014 2.448e-014 -13.593 -13.611 -0.019 + CaHSO4+ 1.253e-016 1.201e-016 -15.902 -15.920 -0.019 + FeHSO4+ 4.102e-021 3.931e-021 -20.387 -20.406 -0.019 + FeSO4+ 7.970e-030 7.637e-030 -29.099 -29.117 -0.019 + Fe(SO4)2- 8.346e-036 7.997e-036 -35.079 -35.097 -0.019 + FeHSO4+2 1.276e-037 1.076e-037 -36.894 -36.968 -0.074 ------------------------------Saturation indices------------------------------- @@ -234,7 +245,7 @@ S(6) 6.057e-08 Anhydrite -6.35 -10.71 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -4.41 -7.27 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 @@ -248,7 +259,7 @@ S(6) 6.057e-08 Mackinawite -3.59 -8.23 -4.65 FeS Melanterite -12.99 -15.19 -2.21 FeSO4:7H2O O2(g) -69.84 -72.74 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 + Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.07 -12.96 -10.89 FeCO3 Sulfur -8.19 -3.30 4.88 S @@ -261,7 +272,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 1. - 1.000e-03 moles of the following reaction have been added: + 1.000e-003 moles of the following reaction have been added: Relative Reactant moles @@ -280,22 +291,22 @@ Reaction 1. Irreversible reaction defined in simulation 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.277e-04 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.418e-04 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 -Gypsum -2.02 -6.60 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 +Calcite 0.00 -8.48 -8.48 1.000e+001 9.999e+000 -9.277e-004 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 1.418e-004 +Goethite -0.00 -1.00 -1.00 1.000e+001 1.000e+001 2.667e-004 +Gypsum -2.02 -6.60 -4.58 0.000e+000 0 0.000e+000 +Pyrite -0.00 -18.48 -18.48 1.000e+001 1.000e+001 -2.667e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.859e-04 7.859e-04 - Ca 9.277e-04 9.277e-04 - Cl 5.000e-04 5.000e-04 - Fe 9.939e-09 9.939e-09 - Na 5.000e-04 5.000e-04 - S 5.333e-04 5.333e-04 + C 7.859e-004 7.859e-004 + Ca 9.277e-004 9.277e-004 + Cl 5.000e-004 5.000e-004 + Fe 9.939e-009 9.939e-009 + Na 5.000e-004 5.000e-004 + S 5.333e-004 5.333e-004 ----------------------------Description of solution---------------------------- @@ -304,101 +315,101 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 Specific Conductance (uS/cm, 25 oC) = 256 Density (g/cm3) = 0.99719 Activity of water = 1.000 - Ionic strength = 3.591e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.887e-04 - Total CO2 (mol/kg) = 7.859e-04 + Ionic strength = 3.591e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 7.887e-004 + Total CO2 (mol/kg) = 7.859e-004 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 - Total H = 1.110122e+02 - Total O = 5.551018e+01 + Total H = 1.110122e+002 + Total O = 5.551018e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.585e-06 1.484e-06 -5.800 -5.829 -0.029 - H+ 7.160e-09 6.745e-09 -8.145 -8.171 -0.026 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -C(-4) 2.240e-12 - CH4 2.240e-12 2.242e-12 -11.650 -11.649 0.000 -C(4) 7.859e-04 - HCO3- 7.565e-04 7.099e-04 -3.121 -3.149 -0.028 - CO2 1.076e-05 1.077e-05 -4.968 -4.968 0.000 - CaHCO3+ 6.477e-06 6.078e-06 -5.189 -5.216 -0.028 - CO3-2 6.364e-06 4.936e-06 -5.196 -5.307 -0.110 - CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 - NaHCO3 1.865e-07 1.867e-07 -6.729 -6.729 0.000 - NaCO3- 4.587e-08 4.298e-08 -7.338 -7.367 -0.028 - FeCO3 7.363e-10 7.369e-10 -9.133 -9.133 0.000 - FeHCO3+ 4.715e-10 4.418e-10 -9.327 -9.355 -0.028 -Ca 9.277e-04 - Ca+2 8.657e-04 6.711e-04 -3.063 -3.173 -0.111 - CaSO4 4.996e-05 5.000e-05 -4.301 -4.301 0.000 - CaHCO3+ 6.477e-06 6.078e-06 -5.189 -5.216 -0.028 - CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 - CaOH+ 1.762e-08 1.651e-08 -7.754 -7.782 -0.028 - CaHSO4+ 2.108e-12 1.976e-12 -11.676 -11.704 -0.028 -Cl 5.000e-04 - Cl- 5.000e-04 4.682e-04 -3.301 -3.330 -0.029 - FeCl+ 4.293e-12 4.023e-12 -11.367 -11.396 -0.028 - FeCl+2 5.629e-28 4.339e-28 -27.250 -27.363 -0.113 - FeCl2+ 9.686e-31 9.076e-31 -30.014 -30.042 -0.028 - FeCl3 4.246e-35 4.250e-35 -34.372 -34.372 0.000 -Fe(2) 9.939e-09 - Fe+2 8.002e-09 6.223e-09 -8.097 -8.206 -0.109 - FeCO3 7.363e-10 7.369e-10 -9.133 -9.133 0.000 - FeHCO3+ 4.715e-10 4.418e-10 -9.327 -9.355 -0.028 - FeSO4 4.129e-10 4.132e-10 -9.384 -9.384 0.000 - FeOH+ 3.114e-10 2.918e-10 -9.507 -9.535 -0.028 - FeCl+ 4.293e-12 4.023e-12 -11.367 -11.396 -0.028 - FeHSO4+ 1.955e-17 1.832e-17 -16.709 -16.737 -0.028 - Fe(HS)2 5.043e-18 5.047e-18 -17.297 -17.297 0.000 - Fe(HS)3- 5.596e-25 5.243e-25 -24.252 -24.280 -0.028 -Fe(3) 3.303e-14 - Fe(OH)3 2.752e-14 2.754e-14 -13.560 -13.560 0.000 - Fe(OH)4- 3.974e-15 3.724e-15 -14.401 -14.429 -0.028 - Fe(OH)2+ 1.539e-15 1.442e-15 -14.813 -14.841 -0.028 - FeOH+2 3.810e-20 2.937e-20 -19.419 -19.532 -0.113 - FeSO4+ 1.341e-25 1.256e-25 -24.873 -24.901 -0.028 - Fe+3 5.252e-26 3.069e-26 -25.280 -25.513 -0.233 - Fe(SO4)2- 1.095e-27 1.026e-27 -26.960 -26.989 -0.028 - FeCl+2 5.629e-28 4.339e-28 -27.250 -27.363 -0.113 - FeCl2+ 9.686e-31 9.076e-31 -30.014 -30.042 -0.028 - FeHSO4+2 2.943e-33 2.269e-33 -32.531 -32.644 -0.113 - FeCl3 4.246e-35 4.250e-35 -34.372 -34.372 0.000 - Fe2(OH)2+4 6.575e-38 2.322e-38 -37.182 -37.634 -0.452 - Fe3(OH)4+5 0.000e+00 0.000e+00 -49.449 -50.155 -0.706 -H(0) 2.414e-11 - H2 1.207e-11 1.208e-11 -10.918 -10.918 0.000 -Na 5.000e-04 - Na+ 4.988e-04 4.677e-04 -3.302 -3.330 -0.028 - NaSO4- 9.340e-07 8.752e-07 -6.030 -6.058 -0.028 - NaHCO3 1.865e-07 1.867e-07 -6.729 -6.729 0.000 - NaCO3- 4.587e-08 4.298e-08 -7.338 -7.367 -0.028 - NaOH 4.577e-10 4.581e-10 -9.339 -9.339 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.545 -70.544 0.000 -S(-2) 1.075e-09 - HS- 1.019e-09 9.540e-10 -8.992 -9.020 -0.029 - H2S 5.621e-11 5.626e-11 -10.250 -10.250 0.000 - S-2 2.207e-14 1.708e-14 -13.656 -13.767 -0.111 - Fe(HS)2 5.043e-18 5.047e-18 -17.297 -17.297 0.000 - Fe(HS)3- 5.596e-25 5.243e-25 -24.252 -24.280 -0.028 -S(6) 5.333e-04 - SO4-2 4.824e-04 3.734e-04 -3.317 -3.428 -0.111 - CaSO4 4.996e-05 5.000e-05 -4.301 -4.301 0.000 - NaSO4- 9.340e-07 8.752e-07 -6.030 -6.058 -0.028 - FeSO4 4.129e-10 4.132e-10 -9.384 -9.384 0.000 - HSO4- 2.613e-10 2.449e-10 -9.583 -9.611 -0.028 - CaHSO4+ 2.108e-12 1.976e-12 -11.676 -11.704 -0.028 - FeHSO4+ 1.955e-17 1.832e-17 -16.709 -16.737 -0.028 - FeSO4+ 1.341e-25 1.256e-25 -24.873 -24.901 -0.028 - Fe(SO4)2- 1.095e-27 1.026e-27 -26.960 -26.989 -0.028 - FeHSO4+2 2.943e-33 2.269e-33 -32.531 -32.644 -0.113 + OH- 1.585e-006 1.484e-006 -5.800 -5.829 -0.029 + H+ 7.160e-009 6.745e-009 -8.145 -8.171 -0.026 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +C(-4) 2.240e-012 + CH4 2.240e-012 2.242e-012 -11.650 -11.649 0.000 +C(4) 7.859e-004 + HCO3- 7.565e-004 7.099e-004 -3.121 -3.149 -0.028 + CO2 1.076e-005 1.077e-005 -4.968 -4.968 0.000 + CaHCO3+ 6.477e-006 6.078e-006 -5.189 -5.216 -0.028 + CO3-2 6.364e-006 4.936e-006 -5.196 -5.307 -0.110 + CaCO3 5.560e-006 5.565e-006 -5.255 -5.255 0.000 + NaHCO3 1.865e-007 1.867e-007 -6.729 -6.729 0.000 + NaCO3- 4.587e-008 4.298e-008 -7.338 -7.367 -0.028 + FeCO3 7.363e-010 7.369e-010 -9.133 -9.133 0.000 + FeHCO3+ 4.715e-010 4.418e-010 -9.327 -9.355 -0.028 +Ca 9.277e-004 + Ca+2 8.657e-004 6.711e-004 -3.063 -3.173 -0.111 + CaSO4 4.996e-005 5.000e-005 -4.301 -4.301 0.000 + CaHCO3+ 6.477e-006 6.078e-006 -5.189 -5.216 -0.028 + CaCO3 5.560e-006 5.565e-006 -5.255 -5.255 0.000 + CaOH+ 1.762e-008 1.651e-008 -7.754 -7.782 -0.028 + CaHSO4+ 2.108e-012 1.976e-012 -11.676 -11.704 -0.028 +Cl 5.000e-004 + Cl- 5.000e-004 4.682e-004 -3.301 -3.330 -0.029 + FeCl+ 4.293e-012 4.023e-012 -11.367 -11.396 -0.028 + FeCl+2 5.629e-028 4.339e-028 -27.250 -27.363 -0.113 + FeCl2+ 9.686e-031 9.076e-031 -30.014 -30.042 -0.028 + FeCl3 4.246e-035 4.250e-035 -34.372 -34.372 0.000 +Fe(2) 9.939e-009 + Fe+2 8.002e-009 6.223e-009 -8.097 -8.206 -0.109 + FeCO3 7.363e-010 7.369e-010 -9.133 -9.133 0.000 + FeHCO3+ 4.715e-010 4.418e-010 -9.327 -9.355 -0.028 + FeSO4 4.129e-010 4.132e-010 -9.384 -9.384 0.000 + FeOH+ 3.114e-010 2.918e-010 -9.507 -9.535 -0.028 + FeCl+ 4.293e-012 4.023e-012 -11.367 -11.396 -0.028 + FeHSO4+ 1.955e-017 1.832e-017 -16.709 -16.737 -0.028 + Fe(HS)2 5.043e-018 5.047e-018 -17.297 -17.297 0.000 + Fe(HS)3- 5.596e-025 5.243e-025 -24.252 -24.280 -0.028 +Fe(3) 3.303e-014 + Fe(OH)3 2.752e-014 2.754e-014 -13.560 -13.560 0.000 + Fe(OH)4- 3.974e-015 3.724e-015 -14.401 -14.429 -0.028 + Fe(OH)2+ 1.539e-015 1.442e-015 -14.813 -14.841 -0.028 + FeOH+2 3.810e-020 2.937e-020 -19.419 -19.532 -0.113 + FeSO4+ 1.341e-025 1.256e-025 -24.873 -24.901 -0.028 + Fe+3 5.252e-026 3.069e-026 -25.280 -25.513 -0.233 + Fe(SO4)2- 1.095e-027 1.026e-027 -26.960 -26.989 -0.028 + FeCl+2 5.629e-028 4.339e-028 -27.250 -27.363 -0.113 + FeCl2+ 9.686e-031 9.076e-031 -30.014 -30.042 -0.028 + FeHSO4+2 2.943e-033 2.269e-033 -32.531 -32.644 -0.113 + FeCl3 4.246e-035 4.250e-035 -34.372 -34.372 0.000 + Fe2(OH)2+4 6.575e-038 2.322e-038 -37.182 -37.634 -0.452 + Fe3(OH)4+5 0.000e+000 0.000e+000 -49.449 -50.155 -0.706 +H(0) 2.414e-011 + H2 1.207e-011 1.208e-011 -10.918 -10.918 0.000 +Na 5.000e-004 + Na+ 4.988e-004 4.677e-004 -3.302 -3.330 -0.028 + NaSO4- 9.340e-007 8.752e-007 -6.030 -6.058 -0.028 + NaHCO3 1.865e-007 1.867e-007 -6.729 -6.729 0.000 + NaCO3- 4.587e-008 4.298e-008 -7.338 -7.367 -0.028 + NaOH 4.577e-010 4.581e-010 -9.339 -9.339 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -70.545 -70.544 0.000 +S(-2) 1.075e-009 + HS- 1.019e-009 9.540e-010 -8.992 -9.020 -0.029 + H2S 5.621e-011 5.626e-011 -10.250 -10.250 0.000 + S-2 2.207e-014 1.708e-014 -13.656 -13.767 -0.111 + Fe(HS)2 5.043e-018 5.047e-018 -17.297 -17.297 0.000 + Fe(HS)3- 5.596e-025 5.243e-025 -24.252 -24.280 -0.028 +S(6) 5.333e-004 + SO4-2 4.824e-004 3.734e-004 -3.317 -3.428 -0.111 + CaSO4 4.996e-005 5.000e-005 -4.301 -4.301 0.000 + NaSO4- 9.340e-007 8.752e-007 -6.030 -6.058 -0.028 + FeSO4 4.129e-010 4.132e-010 -9.384 -9.384 0.000 + HSO4- 2.613e-010 2.449e-010 -9.583 -9.611 -0.028 + CaHSO4+ 2.108e-012 1.976e-012 -11.676 -11.704 -0.028 + FeHSO4+ 1.955e-017 1.832e-017 -16.709 -16.737 -0.028 + FeSO4+ 1.341e-025 1.256e-025 -24.873 -24.901 -0.028 + Fe(SO4)2- 1.095e-027 1.026e-027 -26.960 -26.989 -0.028 + FeHSO4+2 2.943e-033 2.269e-033 -32.531 -32.644 -0.113 ------------------------------Saturation indices------------------------------- @@ -406,12 +417,12 @@ S(6) 5.333e-04 Anhydrite -2.24 -6.60 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -8.79 -11.65 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.14 -9.06 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH + Goethite -0.00 -1.00 -1.00 FeOOH Gypsum -2.02 -6.60 -4.58 CaSO4:2H2O H2(g) -7.77 -10.92 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -434,7 +445,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 1. - 5.000e-03 moles of the following reaction have been added: + 5.000e-003 moles of the following reaction have been added: Relative Reactant moles @@ -453,22 +464,22 @@ Reaction 1. Irreversible reaction defined in simulation 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.937e-03 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.395e-03 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 -Gypsum -1.06 -5.64 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 +Calcite 0.00 -8.48 -8.48 1.000e+001 9.997e+000 -2.937e-003 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 2.395e-003 +Goethite 0.00 -1.00 -1.00 1.000e+001 1.000e+001 1.333e-003 +Gypsum -1.06 -5.64 -4.58 0.000e+000 0 0.000e+000 +Pyrite -0.00 -18.48 -18.48 1.000e+001 9.999e+000 -1.333e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.424e-04 5.424e-04 - Ca 2.937e-03 2.937e-03 - Cl 2.500e-03 2.500e-03 - Fe 2.124e-08 2.124e-08 - Na 2.500e-03 2.500e-03 - S 2.667e-03 2.667e-03 + C 5.424e-004 5.424e-004 + Ca 2.937e-003 2.937e-003 + Cl 2.500e-003 2.500e-003 + Fe 2.124e-008 2.124e-008 + Na 2.500e-003 2.500e-003 + S 2.667e-003 2.667e-003 ----------------------------Description of solution---------------------------- @@ -477,101 +488,101 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 Specific Conductance (uS/cm, 25 oC) = 855 Density (g/cm3) = 0.99756 Activity of water = 1.000 - Ionic strength = 1.210e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.415e-04 - Total CO2 (mol/kg) = 5.424e-04 + Ionic strength = 1.210e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.415e-004 + Total CO2 (mol/kg) = 5.424e-004 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 - Total H = 1.110111e+02 - Total O = 5.551757e+01 + Total H = 1.110111e+002 + Total O = 5.551757e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.077e-06 9.604e-07 -5.968 -6.018 -0.050 - H+ 1.149e-08 1.042e-08 -7.940 -7.982 -0.042 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -C(-4) 2.129e-13 - CH4 2.129e-13 2.135e-13 -12.672 -12.671 0.001 -C(4) 5.424e-04 - HCO3- 5.118e-04 4.594e-04 -3.291 -3.338 -0.047 - CO2 1.074e-05 1.077e-05 -4.969 -4.968 0.001 - CaHCO3+ 1.046e-05 9.392e-06 -4.980 -5.027 -0.047 - CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 - CO3-2 3.184e-06 2.067e-06 -5.497 -5.685 -0.188 - NaHCO3 5.724e-07 5.740e-07 -6.242 -6.241 0.001 - NaCO3- 9.566e-08 8.553e-08 -7.019 -7.068 -0.049 - FeHCO3+ 5.691e-10 5.088e-10 -9.245 -9.293 -0.049 - FeCO3 5.477e-10 5.493e-10 -9.261 -9.260 0.001 -Ca 2.937e-03 - Ca+2 2.469e-03 1.602e-03 -2.607 -2.795 -0.188 - CaSO4 4.520e-04 4.532e-04 -3.345 -3.344 0.001 - CaHCO3+ 1.046e-05 9.392e-06 -4.980 -5.027 -0.047 - CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 - CaOH+ 2.854e-08 2.551e-08 -7.545 -7.593 -0.049 - CaHSO4+ 3.095e-11 2.767e-11 -10.509 -10.558 -0.049 -Cl 2.500e-03 - Cl- 2.500e-03 2.230e-03 -2.602 -2.652 -0.050 - FeCl+ 3.814e-11 3.410e-11 -10.419 -10.467 -0.049 - FeCl+2 1.194e-26 7.627e-27 -25.923 -26.118 -0.194 - FeCl2+ 8.499e-29 7.599e-29 -28.071 -28.119 -0.049 - FeCl3 1.690e-32 1.695e-32 -31.772 -31.771 0.001 -Fe(2) 2.124e-08 - Fe+2 1.693e-08 1.108e-08 -7.771 -7.956 -0.184 - FeSO4 2.784e-09 2.792e-09 -8.555 -8.554 0.001 - FeHCO3+ 5.691e-10 5.088e-10 -9.245 -9.293 -0.049 - FeCO3 5.477e-10 5.493e-10 -9.261 -9.260 0.001 - FeOH+ 3.758e-10 3.360e-10 -9.425 -9.474 -0.049 - FeCl+ 3.814e-11 3.410e-11 -10.419 -10.467 -0.049 - FeHSO4+ 2.139e-16 1.913e-16 -15.670 -15.718 -0.049 - Fe(HS)2 2.796e-18 2.804e-18 -17.553 -17.552 0.001 - Fe(HS)3- 1.820e-25 1.627e-25 -24.740 -24.789 -0.049 -Fe(3) 3.265e-14 - Fe(OH)3 2.746e-14 2.754e-14 -13.561 -13.560 0.001 - Fe(OH)4- 2.695e-15 2.409e-15 -14.569 -14.618 -0.049 - Fe(OH)2+ 2.492e-15 2.228e-15 -14.603 -14.652 -0.049 - FeOH+2 1.098e-19 7.014e-20 -18.960 -19.154 -0.194 - FeSO4+ 1.968e-24 1.760e-24 -23.706 -23.755 -0.049 - Fe+3 2.720e-25 1.132e-25 -24.566 -24.946 -0.381 - Fe(SO4)2- 6.105e-26 5.458e-26 -25.214 -25.263 -0.049 - FeCl+2 1.194e-26 7.627e-27 -25.923 -26.118 -0.194 - FeCl2+ 8.499e-29 7.599e-29 -28.071 -28.119 -0.049 - FeHSO4+2 7.686e-32 4.911e-32 -31.114 -31.309 -0.194 - FeCl3 1.690e-32 1.695e-32 -31.772 -31.771 0.001 - Fe2(OH)2+4 7.941e-37 1.324e-37 -36.100 -36.878 -0.778 - Fe3(OH)4+5 0.000e+00 0.000e+00 -47.995 -49.210 -1.216 -H(0) 1.338e-11 - H2 6.691e-12 6.710e-12 -11.174 -11.173 0.001 -Na 2.500e-03 - Na+ 2.482e-03 2.222e-03 -2.605 -2.653 -0.048 - NaSO4- 1.766e-05 1.579e-05 -4.753 -4.802 -0.049 - NaHCO3 5.724e-07 5.740e-07 -6.242 -6.241 0.001 - NaCO3- 9.566e-08 8.553e-08 -7.019 -7.068 -0.049 - NaOH 1.404e-09 1.408e-09 -8.853 -8.851 0.001 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.035 -70.034 0.001 -S(-2) 6.460e-10 - HS- 5.976e-10 5.329e-10 -9.224 -9.273 -0.050 - H2S 4.843e-11 4.856e-11 -10.315 -10.314 0.001 - S-2 9.562e-15 6.176e-15 -14.019 -14.209 -0.190 - Fe(HS)2 2.796e-18 2.804e-18 -17.553 -17.552 0.001 - Fe(HS)3- 1.820e-25 1.627e-25 -24.740 -24.789 -0.049 -S(6) 2.667e-03 - SO4-2 2.197e-03 1.418e-03 -2.658 -2.848 -0.190 - CaSO4 4.520e-04 4.532e-04 -3.345 -3.344 0.001 - NaSO4- 1.766e-05 1.579e-05 -4.753 -4.802 -0.049 - FeSO4 2.784e-09 2.792e-09 -8.555 -8.554 0.001 - HSO4- 1.606e-09 1.436e-09 -8.794 -8.843 -0.049 - CaHSO4+ 3.095e-11 2.767e-11 -10.509 -10.558 -0.049 - FeHSO4+ 2.139e-16 1.913e-16 -15.670 -15.718 -0.049 - FeSO4+ 1.968e-24 1.760e-24 -23.706 -23.755 -0.049 - Fe(SO4)2- 6.105e-26 5.458e-26 -25.214 -25.263 -0.049 - FeHSO4+2 7.686e-32 4.911e-32 -31.114 -31.309 -0.194 + OH- 1.077e-006 9.604e-007 -5.968 -6.018 -0.050 + H+ 1.149e-008 1.042e-008 -7.940 -7.982 -0.042 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 +C(-4) 2.129e-013 + CH4 2.129e-013 2.135e-013 -12.672 -12.671 0.001 +C(4) 5.424e-004 + HCO3- 5.118e-004 4.594e-004 -3.291 -3.338 -0.047 + CO2 1.074e-005 1.077e-005 -4.969 -4.968 0.001 + CaHCO3+ 1.046e-005 9.392e-006 -4.980 -5.027 -0.047 + CaCO3 5.549e-006 5.565e-006 -5.256 -5.255 0.001 + CO3-2 3.184e-006 2.067e-006 -5.497 -5.685 -0.188 + NaHCO3 5.724e-007 5.740e-007 -6.242 -6.241 0.001 + NaCO3- 9.566e-008 8.553e-008 -7.019 -7.068 -0.049 + FeHCO3+ 5.691e-010 5.088e-010 -9.245 -9.293 -0.049 + FeCO3 5.477e-010 5.493e-010 -9.261 -9.260 0.001 +Ca 2.937e-003 + Ca+2 2.469e-003 1.602e-003 -2.607 -2.795 -0.188 + CaSO4 4.520e-004 4.532e-004 -3.345 -3.344 0.001 + CaHCO3+ 1.046e-005 9.392e-006 -4.980 -5.027 -0.047 + CaCO3 5.549e-006 5.565e-006 -5.256 -5.255 0.001 + CaOH+ 2.854e-008 2.551e-008 -7.545 -7.593 -0.049 + CaHSO4+ 3.095e-011 2.767e-011 -10.509 -10.558 -0.049 +Cl 2.500e-003 + Cl- 2.500e-003 2.230e-003 -2.602 -2.652 -0.050 + FeCl+ 3.814e-011 3.410e-011 -10.419 -10.467 -0.049 + FeCl+2 1.194e-026 7.627e-027 -25.923 -26.118 -0.194 + FeCl2+ 8.499e-029 7.599e-029 -28.071 -28.119 -0.049 + FeCl3 1.690e-032 1.695e-032 -31.772 -31.771 0.001 +Fe(2) 2.124e-008 + Fe+2 1.693e-008 1.108e-008 -7.771 -7.956 -0.184 + FeSO4 2.784e-009 2.792e-009 -8.555 -8.554 0.001 + FeHCO3+ 5.691e-010 5.088e-010 -9.245 -9.293 -0.049 + FeCO3 5.477e-010 5.493e-010 -9.261 -9.260 0.001 + FeOH+ 3.758e-010 3.360e-010 -9.425 -9.474 -0.049 + FeCl+ 3.814e-011 3.410e-011 -10.419 -10.467 -0.049 + FeHSO4+ 2.139e-016 1.913e-016 -15.670 -15.718 -0.049 + Fe(HS)2 2.796e-018 2.804e-018 -17.553 -17.552 0.001 + Fe(HS)3- 1.820e-025 1.627e-025 -24.740 -24.789 -0.049 +Fe(3) 3.265e-014 + Fe(OH)3 2.746e-014 2.754e-014 -13.561 -13.560 0.001 + Fe(OH)4- 2.695e-015 2.409e-015 -14.569 -14.618 -0.049 + Fe(OH)2+ 2.492e-015 2.228e-015 -14.603 -14.652 -0.049 + FeOH+2 1.098e-019 7.014e-020 -18.960 -19.154 -0.194 + FeSO4+ 1.968e-024 1.760e-024 -23.706 -23.755 -0.049 + Fe+3 2.720e-025 1.132e-025 -24.566 -24.946 -0.381 + Fe(SO4)2- 6.105e-026 5.458e-026 -25.214 -25.263 -0.049 + FeCl+2 1.194e-026 7.627e-027 -25.923 -26.118 -0.194 + FeCl2+ 8.499e-029 7.599e-029 -28.071 -28.119 -0.049 + FeHSO4+2 7.686e-032 4.911e-032 -31.114 -31.309 -0.194 + FeCl3 1.690e-032 1.695e-032 -31.772 -31.771 0.001 + Fe2(OH)2+4 7.941e-037 1.324e-037 -36.100 -36.878 -0.778 + Fe3(OH)4+5 0.000e+000 0.000e+000 -47.995 -49.210 -1.216 +H(0) 1.338e-011 + H2 6.691e-012 6.710e-012 -11.174 -11.173 0.001 +Na 2.500e-003 + Na+ 2.482e-003 2.222e-003 -2.605 -2.653 -0.048 + NaSO4- 1.766e-005 1.579e-005 -4.753 -4.802 -0.049 + NaHCO3 5.724e-007 5.740e-007 -6.242 -6.241 0.001 + NaCO3- 9.566e-008 8.553e-008 -7.019 -7.068 -0.049 + NaOH 1.404e-009 1.408e-009 -8.853 -8.851 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -70.035 -70.034 0.001 +S(-2) 6.460e-010 + HS- 5.976e-010 5.329e-010 -9.224 -9.273 -0.050 + H2S 4.843e-011 4.856e-011 -10.315 -10.314 0.001 + S-2 9.562e-015 6.176e-015 -14.019 -14.209 -0.190 + Fe(HS)2 2.796e-018 2.804e-018 -17.553 -17.552 0.001 + Fe(HS)3- 1.820e-025 1.627e-025 -24.740 -24.789 -0.049 +S(6) 2.667e-003 + SO4-2 2.197e-003 1.418e-003 -2.658 -2.848 -0.190 + CaSO4 4.520e-004 4.532e-004 -3.345 -3.344 0.001 + NaSO4- 1.766e-005 1.579e-005 -4.753 -4.802 -0.049 + FeSO4 2.784e-009 2.792e-009 -8.555 -8.554 0.001 + HSO4- 1.606e-009 1.436e-009 -8.794 -8.843 -0.049 + CaHSO4+ 3.095e-011 2.767e-011 -10.509 -10.558 -0.049 + FeHSO4+ 2.139e-016 1.913e-016 -15.670 -15.718 -0.049 + FeSO4+ 1.968e-024 1.760e-024 -23.706 -23.755 -0.049 + Fe(SO4)2- 6.105e-026 5.458e-026 -25.214 -25.263 -0.049 + FeHSO4+2 7.686e-032 4.911e-032 -31.114 -31.309 -0.194 ------------------------------Saturation indices------------------------------- @@ -584,7 +595,7 @@ S(6) 2.667e-03 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.33 -9.25 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH + Goethite 0.00 -1.00 -1.00 FeOOH Gypsum -1.06 -5.64 -4.58 CaSO4:2H2O H2(g) -8.02 -11.17 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -607,7 +618,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 1. - 1.000e-02 moles of the following reaction have been added: + 1.000e-002 moles of the following reaction have been added: Relative Reactant moles @@ -626,22 +637,22 @@ Reaction 1. Irreversible reaction defined in simulation 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.559e-03 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.105e-03 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 -Gypsum -0.65 -5.23 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 +Calcite 0.00 -8.48 -8.48 1.000e+001 9.994e+000 -5.559e-003 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.001e+001 5.105e-003 +Goethite -0.00 -1.00 -1.00 1.000e+001 1.000e+001 2.667e-003 +Gypsum -0.65 -5.23 -4.58 0.000e+000 0 0.000e+000 +Pyrite 0.00 -18.48 -18.48 1.000e+001 9.997e+000 -2.667e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.540e-04 4.540e-04 - Ca 5.560e-03 5.559e-03 - Cl 5.000e-03 5.000e-03 - Fe 3.429e-08 3.429e-08 - Na 5.000e-03 5.000e-03 - S 5.333e-03 5.333e-03 + C 4.540e-004 4.540e-004 + Ca 5.560e-003 5.559e-003 + Cl 5.000e-003 5.000e-003 + Fe 3.429e-008 3.429e-008 + Na 5.000e-003 5.000e-003 + S 5.333e-003 5.333e-003 ----------------------------Description of solution---------------------------- @@ -650,101 +661,101 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 Specific Conductance (uS/cm, 25 oC) = 1527 Density (g/cm3) = 0.99802 Activity of water = 1.000 - Ionic strength = 2.218e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.522e-04 - Total CO2 (mol/kg) = 4.540e-04 + Ionic strength = 2.218e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.522e-004 + Total CO2 (mol/kg) = 4.540e-004 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 - Total H = 1.110098e+02 - Total O = 5.552735e+01 + Total H = 1.110098e+002 + Total O = 5.552735e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 8.898e-07 7.665e-07 -6.051 -6.115 -0.065 - H+ 1.474e-08 1.306e-08 -7.832 -7.884 -0.053 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -C(-4) 7.696e-14 - CH4 7.696e-14 7.735e-14 -13.114 -13.112 0.002 -C(4) 4.540e-04 - HCO3- 4.210e-04 3.666e-04 -3.376 -3.436 -0.060 - CaHCO3+ 1.351e-05 1.177e-05 -4.869 -4.929 -0.060 - CO2 1.071e-05 1.077e-05 -4.970 -4.968 0.002 - CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 - CO3-2 2.289e-06 1.317e-06 -5.640 -5.880 -0.240 - NaHCO3 8.791e-07 8.836e-07 -6.056 -6.054 0.002 - NaCO3- 1.214e-07 1.051e-07 -6.916 -6.978 -0.063 - FeHCO3+ 6.487e-10 5.616e-10 -9.188 -9.251 -0.063 - FeCO3 4.814e-10 4.839e-10 -9.317 -9.315 0.002 -Ca 5.560e-03 - Ca+2 4.373e-03 2.515e-03 -2.359 -2.599 -0.240 - CaSO4 1.168e-03 1.174e-03 -2.933 -2.930 0.002 - CaHCO3+ 1.351e-05 1.177e-05 -4.869 -4.929 -0.060 - CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 - CaOH+ 3.692e-08 3.196e-08 -7.433 -7.495 -0.063 - CaHSO4+ 1.037e-10 8.977e-11 -9.984 -10.047 -0.063 -Cl 5.000e-03 - Cl- 5.000e-03 4.311e-03 -2.301 -2.365 -0.064 - FeCl+ 1.053e-10 9.114e-11 -9.978 -10.040 -0.063 - FeCl+2 5.162e-26 2.899e-26 -25.287 -25.538 -0.251 - FeCl2+ 6.449e-28 5.583e-28 -27.191 -27.253 -0.063 - FeCl3 2.394e-31 2.406e-31 -30.621 -30.619 0.002 -Fe(2) 3.429e-08 - Fe+2 2.629e-08 1.532e-08 -7.580 -7.815 -0.235 - FeSO4 6.337e-09 6.369e-09 -8.198 -8.196 0.002 - FeHCO3+ 6.487e-10 5.616e-10 -9.188 -9.251 -0.063 - FeCO3 4.814e-10 4.839e-10 -9.317 -9.315 0.002 - FeOH+ 4.284e-10 3.708e-10 -9.368 -9.431 -0.063 - FeCl+ 1.053e-10 9.114e-11 -9.978 -10.040 -0.063 - FeHSO4+ 6.314e-16 5.466e-16 -15.200 -15.262 -0.063 - Fe(HS)2 2.164e-18 2.175e-18 -17.665 -17.663 0.002 - Fe(HS)3- 1.092e-25 9.454e-26 -24.962 -25.024 -0.063 -Fe(3) 3.284e-14 - Fe(OH)3 2.739e-14 2.753e-14 -13.562 -13.560 0.002 - Fe(OH)2+ 3.224e-15 2.791e-15 -14.492 -14.554 -0.063 - Fe(OH)4- 2.221e-15 1.923e-15 -14.653 -14.716 -0.063 - FeOH+2 1.960e-19 1.101e-19 -18.708 -18.958 -0.251 - FeSO4+ 6.596e-24 5.710e-24 -23.181 -23.243 -0.063 - Fe+3 6.635e-25 2.227e-25 -24.178 -24.652 -0.474 - Fe(SO4)2- 3.374e-25 2.921e-25 -24.472 -24.534 -0.063 - FeCl+2 5.162e-26 2.899e-26 -25.287 -25.538 -0.251 - FeCl2+ 6.449e-28 5.583e-28 -27.191 -27.253 -0.063 - FeHSO4+2 3.555e-31 1.996e-31 -30.449 -30.700 -0.251 - FeCl3 2.394e-31 2.406e-31 -30.621 -30.619 0.002 - Fe2(OH)2+4 3.279e-36 3.263e-37 -35.484 -36.486 -1.002 - Fe3(OH)4+5 0.000e+00 0.000e+00 -47.155 -48.721 -1.566 -H(0) 1.036e-11 - H2 5.179e-12 5.205e-12 -11.286 -11.284 0.002 -Na 5.000e-03 - Na+ 4.941e-03 4.286e-03 -2.306 -2.368 -0.062 - NaSO4- 5.802e-05 5.023e-05 -4.236 -4.299 -0.063 - NaHCO3 8.791e-07 8.836e-07 -6.056 -6.054 0.002 - NaCO3- 1.214e-07 1.051e-07 -6.916 -6.978 -0.063 - NaOH 2.157e-09 2.168e-09 -8.666 -8.664 0.002 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.815 -69.813 0.002 -S(-2) 5.087e-10 - HS- 4.634e-10 3.992e-10 -9.334 -9.399 -0.065 - H2S 4.533e-11 4.557e-11 -10.344 -10.341 0.002 - S-2 6.474e-15 3.693e-15 -14.189 -14.433 -0.244 - Fe(HS)2 2.164e-18 2.175e-18 -17.665 -17.663 0.002 - Fe(HS)3- 1.092e-25 9.454e-26 -24.962 -25.024 -0.063 -S(6) 5.333e-03 - SO4-2 4.108e-03 2.338e-03 -2.386 -2.631 -0.245 - CaSO4 1.168e-03 1.174e-03 -2.933 -2.930 0.002 - NaSO4- 5.802e-05 5.023e-05 -4.236 -4.299 -0.063 - FeSO4 6.337e-09 6.369e-09 -8.198 -8.196 0.002 - HSO4- 3.429e-09 2.968e-09 -8.465 -8.527 -0.063 - CaHSO4+ 1.037e-10 8.977e-11 -9.984 -10.047 -0.063 - FeHSO4+ 6.314e-16 5.466e-16 -15.200 -15.262 -0.063 - FeSO4+ 6.596e-24 5.710e-24 -23.181 -23.243 -0.063 - Fe(SO4)2- 3.374e-25 2.921e-25 -24.472 -24.534 -0.063 - FeHSO4+2 3.555e-31 1.996e-31 -30.449 -30.700 -0.251 + OH- 8.898e-007 7.665e-007 -6.051 -6.115 -0.065 + H+ 1.474e-008 1.306e-008 -7.832 -7.884 -0.053 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +C(-4) 7.696e-014 + CH4 7.696e-014 7.735e-014 -13.114 -13.112 0.002 +C(4) 4.540e-004 + HCO3- 4.210e-004 3.666e-004 -3.376 -3.436 -0.060 + CaHCO3+ 1.351e-005 1.177e-005 -4.869 -4.929 -0.060 + CO2 1.071e-005 1.077e-005 -4.970 -4.968 0.002 + CaCO3 5.536e-006 5.565e-006 -5.257 -5.255 0.002 + CO3-2 2.289e-006 1.317e-006 -5.640 -5.880 -0.240 + NaHCO3 8.791e-007 8.836e-007 -6.056 -6.054 0.002 + NaCO3- 1.214e-007 1.051e-007 -6.916 -6.978 -0.063 + FeHCO3+ 6.487e-010 5.616e-010 -9.188 -9.251 -0.063 + FeCO3 4.814e-010 4.839e-010 -9.317 -9.315 0.002 +Ca 5.560e-003 + Ca+2 4.373e-003 2.515e-003 -2.359 -2.599 -0.240 + CaSO4 1.168e-003 1.174e-003 -2.933 -2.930 0.002 + CaHCO3+ 1.351e-005 1.177e-005 -4.869 -4.929 -0.060 + CaCO3 5.536e-006 5.565e-006 -5.257 -5.255 0.002 + CaOH+ 3.692e-008 3.196e-008 -7.433 -7.495 -0.063 + CaHSO4+ 1.037e-010 8.977e-011 -9.984 -10.047 -0.063 +Cl 5.000e-003 + Cl- 5.000e-003 4.311e-003 -2.301 -2.365 -0.064 + FeCl+ 1.053e-010 9.114e-011 -9.978 -10.040 -0.063 + FeCl+2 5.162e-026 2.899e-026 -25.287 -25.538 -0.251 + FeCl2+ 6.449e-028 5.583e-028 -27.191 -27.253 -0.063 + FeCl3 2.394e-031 2.406e-031 -30.621 -30.619 0.002 +Fe(2) 3.429e-008 + Fe+2 2.629e-008 1.532e-008 -7.580 -7.815 -0.235 + FeSO4 6.337e-009 6.369e-009 -8.198 -8.196 0.002 + FeHCO3+ 6.487e-010 5.616e-010 -9.188 -9.251 -0.063 + FeCO3 4.814e-010 4.839e-010 -9.317 -9.315 0.002 + FeOH+ 4.284e-010 3.708e-010 -9.368 -9.431 -0.063 + FeCl+ 1.053e-010 9.114e-011 -9.978 -10.040 -0.063 + FeHSO4+ 6.314e-016 5.466e-016 -15.200 -15.262 -0.063 + Fe(HS)2 2.164e-018 2.175e-018 -17.665 -17.663 0.002 + Fe(HS)3- 1.092e-025 9.454e-026 -24.962 -25.024 -0.063 +Fe(3) 3.284e-014 + Fe(OH)3 2.739e-014 2.753e-014 -13.562 -13.560 0.002 + Fe(OH)2+ 3.224e-015 2.791e-015 -14.492 -14.554 -0.063 + Fe(OH)4- 2.221e-015 1.923e-015 -14.653 -14.716 -0.063 + FeOH+2 1.960e-019 1.101e-019 -18.708 -18.958 -0.251 + FeSO4+ 6.596e-024 5.710e-024 -23.181 -23.243 -0.063 + Fe+3 6.635e-025 2.227e-025 -24.178 -24.652 -0.474 + Fe(SO4)2- 3.374e-025 2.921e-025 -24.472 -24.534 -0.063 + FeCl+2 5.162e-026 2.899e-026 -25.287 -25.538 -0.251 + FeCl2+ 6.449e-028 5.583e-028 -27.191 -27.253 -0.063 + FeHSO4+2 3.555e-031 1.996e-031 -30.449 -30.700 -0.251 + FeCl3 2.394e-031 2.406e-031 -30.621 -30.619 0.002 + Fe2(OH)2+4 3.279e-036 3.263e-037 -35.484 -36.486 -1.002 + Fe3(OH)4+5 0.000e+000 0.000e+000 -47.155 -48.721 -1.566 +H(0) 1.036e-011 + H2 5.179e-012 5.205e-012 -11.286 -11.284 0.002 +Na 5.000e-003 + Na+ 4.941e-003 4.286e-003 -2.306 -2.368 -0.062 + NaSO4- 5.802e-005 5.023e-005 -4.236 -4.299 -0.063 + NaHCO3 8.791e-007 8.836e-007 -6.056 -6.054 0.002 + NaCO3- 1.214e-007 1.051e-007 -6.916 -6.978 -0.063 + NaOH 2.157e-009 2.168e-009 -8.666 -8.664 0.002 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -69.815 -69.813 0.002 +S(-2) 5.087e-010 + HS- 4.634e-010 3.992e-010 -9.334 -9.399 -0.065 + H2S 4.533e-011 4.557e-011 -10.344 -10.341 0.002 + S-2 6.474e-015 3.693e-015 -14.189 -14.433 -0.244 + Fe(HS)2 2.164e-018 2.175e-018 -17.665 -17.663 0.002 + Fe(HS)3- 1.092e-025 9.454e-026 -24.962 -25.024 -0.063 +S(6) 5.333e-003 + SO4-2 4.108e-003 2.338e-003 -2.386 -2.631 -0.245 + CaSO4 1.168e-003 1.174e-003 -2.933 -2.930 0.002 + NaSO4- 5.802e-005 5.023e-005 -4.236 -4.299 -0.063 + FeSO4 6.337e-009 6.369e-009 -8.198 -8.196 0.002 + HSO4- 3.429e-009 2.968e-009 -8.465 -8.527 -0.063 + CaHSO4+ 1.037e-010 8.977e-011 -9.984 -10.047 -0.063 + FeHSO4+ 6.314e-016 5.466e-016 -15.200 -15.262 -0.063 + FeSO4+ 6.596e-024 5.710e-024 -23.181 -23.243 -0.063 + Fe(SO4)2- 3.374e-025 2.921e-025 -24.472 -24.534 -0.063 + FeHSO4+2 3.555e-031 1.996e-031 -30.449 -30.700 -0.251 ------------------------------Saturation indices------------------------------- @@ -752,12 +763,12 @@ S(6) 5.333e-03 Anhydrite -0.87 -5.23 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -10.25 -13.11 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.41 -9.33 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH + Goethite -0.00 -1.00 -1.00 FeOOH Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O H2(g) -8.13 -11.28 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O @@ -767,7 +778,7 @@ S(6) 5.333e-03 Mackinawite -4.68 -9.33 -4.65 FeS Melanterite -8.24 -10.45 -2.21 FeSO4:7H2O O2(g) -66.92 -69.81 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 + Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.81 -13.70 -10.89 FeCO3 Sulfur -7.09 -2.21 4.88 S @@ -780,7 +791,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 1. - 5.000e-02 moles of the following reaction have been added: + 3.000e-002 moles of the following reaction have been added: Relative Reactant moles @@ -799,22 +810,195 @@ Reaction 1. Irreversible reaction defined in simulation 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.649e-02 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02 -Gypsum -0.00 -4.58 -4.58 0.000e+00 9.002e-03 9.002e-03 -Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 +Calcite 0.00 -8.48 -8.48 1.000e+001 9.984e+000 -1.618e-002 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.002e+001 1.582e-002 +Goethite 0.00 -1.00 -1.00 1.000e+001 1.001e+001 8.000e-003 +Gypsum -0.03 -4.61 -4.58 0.000e+000 0 0.000e+000 +Pyrite -0.00 -18.48 -18.48 1.000e+001 9.992e+000 -8.000e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.526e-04 3.524e-04 - Ca 1.785e-02 1.784e-02 - Cl 2.501e-02 2.500e-02 - Fe 8.735e-08 8.732e-08 - Na 2.501e-02 2.500e-02 - S 1.767e-02 1.766e-02 + C 3.535e-004 3.534e-004 + Ca 1.618e-002 1.618e-002 + Cl 1.500e-002 1.500e-002 + Fe 7.979e-008 7.979e-008 + Na 1.500e-002 1.500e-002 + S 1.600e-002 1.600e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.730 Charge balance + pe = -3.580 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 3870 + Density (g/cm3) = 0.99989 + Activity of water = 0.999 + Ionic strength = 5.955e-002 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 3.507e-004 + Total CO2 (mol/kg) = 3.535e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.016e-010 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110044e+002 + Total O = 5.556710e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 6.713e-007 5.368e-007 -6.173 -6.270 -0.097 + H+ 2.200e-008 1.863e-008 -7.658 -7.730 -0.072 + H2O 5.551e+001 9.990e-001 1.744 -0.000 0.000 +C(-4) 1.669e-014 + CH4 1.669e-014 1.693e-014 -13.777 -13.771 0.006 +C(4) 3.535e-004 + HCO3- 3.135e-004 2.568e-004 -3.504 -3.590 -0.087 + CaHCO3+ 2.050e-005 1.679e-005 -4.688 -4.775 -0.087 + CO2 1.062e-005 1.077e-005 -4.974 -4.968 0.006 + CaCO3 5.489e-006 5.565e-006 -5.261 -5.255 0.006 + NaHCO3 1.697e-006 1.721e-006 -5.770 -5.764 0.006 + CO3-2 1.437e-006 6.464e-007 -5.843 -6.190 -0.347 + NaCO3- 1.768e-007 1.434e-007 -6.753 -6.843 -0.091 + FeHCO3+ 8.172e-010 6.630e-010 -9.088 -9.178 -0.091 + FeCO3 3.949e-010 4.003e-010 -9.404 -9.398 0.006 +Ca 1.618e-002 + Ca+2 1.135e-002 5.125e-003 -1.945 -2.290 -0.345 + CaSO4 4.805e-003 4.871e-003 -2.318 -2.312 0.006 + CaHCO3+ 2.050e-005 1.679e-005 -4.688 -4.775 -0.087 + CaCO3 5.489e-006 5.565e-006 -5.261 -5.255 0.006 + CaOH+ 5.622e-008 4.561e-008 -7.250 -7.341 -0.091 + CaHSO4+ 6.553e-010 5.316e-010 -9.184 -9.274 -0.091 +Cl 1.500e-002 + Cl- 1.500e-002 1.202e-002 -1.824 -1.920 -0.096 + FeCl+ 5.281e-010 4.285e-010 -9.277 -9.368 -0.091 + FeCl+2 5.429e-025 2.352e-025 -24.265 -24.629 -0.363 + FeCl2+ 1.557e-026 1.263e-026 -25.808 -25.899 -0.091 + FeCl3 1.498e-029 1.518e-029 -28.825 -28.819 0.006 +Fe(2) 7.979e-008 + Fe+2 5.594e-008 2.582e-008 -7.252 -7.588 -0.336 + FeSO4 2.157e-008 2.187e-008 -7.666 -7.660 0.006 + FeHCO3+ 8.172e-010 6.630e-010 -9.088 -9.178 -0.091 + FeOH+ 5.397e-010 4.378e-010 -9.268 -9.359 -0.091 + FeCl+ 5.281e-010 4.285e-010 -9.277 -9.368 -0.091 + FeCO3 3.949e-010 4.003e-010 -9.404 -9.398 0.006 + FeHSO4+ 3.301e-015 2.678e-015 -14.481 -14.572 -0.091 + Fe(HS)2 1.467e-018 1.487e-018 -17.834 -17.828 0.006 + Fe(HS)3- 5.074e-026 4.116e-026 -25.295 -25.385 -0.091 +Fe(3) 3.371e-014 + Fe(OH)3 2.714e-014 2.752e-014 -13.566 -13.560 0.006 + Fe(OH)2+ 4.909e-015 3.983e-015 -14.309 -14.400 -0.091 + Fe(OH)4- 1.659e-015 1.346e-015 -14.780 -14.871 -0.091 + FeOH+2 5.177e-019 2.243e-019 -18.286 -18.649 -0.363 + FeSO4+ 4.171e-023 3.384e-023 -22.380 -22.471 -0.091 + Fe(SO4)2- 4.347e-024 3.527e-024 -23.362 -23.453 -0.091 + Fe+3 2.894e-024 6.479e-025 -23.539 -24.188 -0.650 + FeCl+2 5.429e-025 2.352e-025 -24.265 -24.629 -0.363 + FeCl2+ 1.557e-026 1.263e-026 -25.808 -25.899 -0.091 + FeCl3 1.498e-029 1.518e-029 -28.825 -28.819 0.006 + FeHSO4+2 3.896e-030 1.688e-030 -29.409 -29.773 -0.363 + Fe2(OH)2+4 3.843e-035 1.354e-036 -34.415 -35.868 -1.453 + Fe3(OH)4+5 0.000e+000 0.000e+000 -45.678 -47.948 -2.270 +H(0) 7.021e-012 + H2 3.511e-012 3.559e-012 -11.455 -11.449 0.006 +Na 1.500e-002 + Na+ 1.465e-002 1.192e-002 -1.834 -1.924 -0.090 + NaSO4- 3.506e-004 2.845e-004 -3.455 -3.546 -0.091 + NaHCO3 1.697e-006 1.721e-006 -5.770 -5.764 0.006 + NaCO3- 1.768e-007 1.434e-007 -6.753 -6.843 -0.091 + NaOH 4.164e-009 4.222e-009 -8.380 -8.375 0.006 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -69.489 -69.484 0.006 +S(-2) 3.587e-010 + HS- 3.179e-010 2.542e-010 -9.498 -9.595 -0.097 + H2S 4.084e-011 4.141e-011 -10.389 -10.383 0.006 + S-2 3.732e-015 1.648e-015 -14.428 -14.783 -0.355 + Fe(HS)2 1.467e-018 1.487e-018 -17.834 -17.828 0.006 + Fe(HS)3- 5.074e-026 4.116e-026 -25.295 -25.385 -0.091 +S(6) 1.600e-002 + SO4-2 1.085e-002 4.763e-003 -1.965 -2.322 -0.357 + CaSO4 4.805e-003 4.871e-003 -2.318 -2.312 0.006 + NaSO4- 3.506e-004 2.845e-004 -3.455 -3.546 -0.091 + FeSO4 2.157e-008 2.187e-008 -7.666 -7.660 0.006 + HSO4- 1.063e-008 8.628e-009 -7.973 -8.064 -0.091 + CaHSO4+ 6.553e-010 5.316e-010 -9.184 -9.274 -0.091 + FeHSO4+ 3.301e-015 2.678e-015 -14.481 -14.572 -0.091 + FeSO4+ 4.171e-023 3.384e-023 -22.380 -22.471 -0.091 + Fe(SO4)2- 4.347e-024 3.527e-024 -23.362 -23.453 -0.091 + FeHSO4+2 3.896e-030 1.688e-030 -29.409 -29.773 -0.363 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.25 -4.61 -4.36 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -10.91 -13.77 -2.86 CH4 + CO2(g) -3.50 -4.97 -1.47 CO2 + Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 + FeS(ppt) -5.54 -9.45 -3.92 FeS + Goethite 0.00 -1.00 -1.00 FeOOH + Gypsum -0.03 -4.61 -4.58 CaSO4:2H2O + H2(g) -8.30 -11.45 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + H2S(g) -9.39 -10.38 -1.00 H2S + Halite -5.43 -3.84 1.58 NaCl + Hematite 2.01 -2.00 -4.01 Fe2O3 + Mackinawite -4.81 -9.45 -4.65 FeS + Melanterite -7.70 -9.91 -2.21 FeSO4:7H2O + O2(g) -66.59 -69.48 -2.89 O2 + Pyrite -0.00 -18.48 -18.48 FeS2 + Siderite -2.89 -13.78 -10.89 FeCO3 + Sulfur -6.97 -2.08 4.88 S + + +Reaction step 6. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 1. + + 5.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + O2 1.00000 + NaCl 0.50000 + + Relative + Element moles + Cl 0.50000 + Na 0.50000 + O 2.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Calcite 0.00 -8.48 -8.48 1.000e+001 9.973e+000 -2.684e-002 +CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.003e+001 2.649e-002 +Goethite 0.00 -1.00 -1.00 1.000e+001 1.001e+001 1.333e-002 +Gypsum 0.00 -4.58 -4.58 0.000e+000 9.002e-003 9.002e-003 +Pyrite -0.00 -18.48 -18.48 1.000e+001 9.987e+000 -1.333e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.526e-004 3.524e-004 + Ca 1.785e-002 1.784e-002 + Cl 2.501e-002 2.500e-002 + Fe 8.735e-008 8.732e-008 + Na 2.501e-002 2.500e-002 + S 1.767e-002 1.766e-002 ----------------------------Description of solution---------------------------- @@ -823,101 +1007,101 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 Specific Conductance (uS/cm, 25 oC) = 5116 Density (g/cm3) = 1.00052 Activity of water = 0.999 - Ionic strength = 7.432e-02 - Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 3.499e-04 - Total CO2 (mol/kg) = 3.526e-04 + Ionic strength = 7.432e-002 + Mass of water (kg) = 9.996e-001 + Total alkalinity (eq/kg) = 3.499e-004 + Total CO2 (mol/kg) = 3.526e-004 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.778e-11 + Electrical balance (eq) = -4.778e-011 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 - Total H = 1.109631e+02 - Total O = 5.555309e+01 + Total H = 1.109631e+002 + Total O = 5.555309e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 6.681e-07 5.237e-07 -6.175 -6.281 -0.106 - H+ 2.279e-08 1.909e-08 -7.642 -7.719 -0.077 - H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 -C(-4) 1.534e-14 - CH4 1.534e-14 1.561e-14 -13.814 -13.807 0.007 -C(4) 3.526e-04 - HCO3- 3.108e-04 2.505e-04 -3.508 -3.601 -0.094 - CaHCO3+ 2.134e-05 1.720e-05 -4.671 -4.764 -0.094 - CO2 1.058e-05 1.077e-05 -4.975 -4.968 0.007 - CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 - NaHCO3 2.706e-06 2.752e-06 -5.568 -5.560 0.007 - CO3-2 1.458e-06 6.155e-07 -5.836 -6.211 -0.374 - NaCO3- 2.804e-07 2.239e-07 -6.552 -6.650 -0.098 - FeHCO3+ 8.424e-10 6.727e-10 -9.074 -9.172 -0.098 - FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007 -Ca 1.785e-02 - Ca+2 1.266e-02 5.382e-03 -1.898 -2.269 -0.371 - CaSO4 5.162e-03 5.251e-03 -2.287 -2.280 0.007 - CaHCO3+ 2.134e-05 1.720e-05 -4.671 -4.764 -0.094 - CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 - CaOH+ 5.853e-08 4.673e-08 -7.233 -7.330 -0.098 - CaHSO4+ 7.355e-10 5.872e-10 -9.133 -9.231 -0.098 -Cl 2.501e-02 - Cl- 2.501e-02 1.966e-02 -1.602 -1.706 -0.105 - FeCl+ 9.125e-10 7.286e-10 -9.040 -9.138 -0.098 - FeCl+2 1.019e-24 4.140e-25 -23.992 -24.383 -0.391 - FeCl2+ 4.553e-26 3.635e-26 -25.342 -25.439 -0.098 - FeCl3 7.025e-29 7.146e-29 -28.153 -28.146 0.007 -Fe(2) 8.735e-08 - Fe+2 6.170e-08 2.685e-08 -7.210 -7.571 -0.361 - FeSO4 2.295e-08 2.335e-08 -7.639 -7.632 0.007 - FeCl+ 9.125e-10 7.286e-10 -9.040 -9.138 -0.098 - FeHCO3+ 8.424e-10 6.727e-10 -9.074 -9.172 -0.098 - FeOH+ 5.563e-10 4.442e-10 -9.255 -9.352 -0.098 - FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007 - FeHSO4+ 3.669e-15 2.930e-15 -14.435 -14.533 -0.098 - Fe(HS)2 1.432e-18 1.457e-18 -17.844 -17.837 0.007 - Fe(HS)3- 4.903e-26 3.915e-26 -25.310 -25.407 -0.098 -Fe(3) 3.379e-14 - Fe(OH)3 2.704e-14 2.750e-14 -13.568 -13.561 0.007 - Fe(OH)2+ 5.111e-15 4.081e-15 -14.291 -14.389 -0.098 - Fe(OH)4- 1.644e-15 1.312e-15 -14.784 -14.882 -0.098 - FeOH+2 5.796e-19 2.356e-19 -18.237 -18.628 -0.391 - FeSO4+ 4.683e-23 3.739e-23 -22.329 -22.427 -0.098 - Fe(SO4)2- 5.010e-24 4.000e-24 -23.300 -23.398 -0.098 - Fe+3 3.432e-24 6.974e-25 -23.464 -24.156 -0.692 - FeCl+2 1.019e-24 4.140e-25 -23.992 -24.383 -0.391 - FeCl2+ 4.553e-26 3.635e-26 -25.342 -25.439 -0.098 - FeCl3 7.025e-29 7.146e-29 -28.153 -28.146 0.007 - FeHSO4+2 4.703e-30 1.911e-30 -29.328 -29.719 -0.391 - Fe2(OH)2+4 5.473e-35 1.494e-36 -34.262 -35.826 -1.564 - Fe3(OH)4+5 0.000e+00 0.000e+00 -45.451 -47.895 -2.444 -H(0) 6.856e-12 - H2 3.428e-12 3.487e-12 -11.465 -11.458 0.007 -Na 2.501e-02 - Na+ 2.441e-02 1.954e-02 -1.612 -1.709 -0.097 - NaSO4- 5.997e-04 4.788e-04 -3.222 -3.320 -0.098 - NaHCO3 2.706e-06 2.752e-06 -5.568 -5.560 0.007 - NaCO3- 2.804e-07 2.239e-07 -6.552 -6.650 -0.098 - NaOH 6.639e-09 6.753e-09 -8.178 -8.170 0.007 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.474 -69.466 0.007 -S(-2) 3.552e-10 - HS- 3.148e-10 2.467e-10 -9.502 -9.608 -0.106 - H2S 4.048e-11 4.118e-11 -10.393 -10.385 0.007 - S-2 3.777e-15 1.561e-15 -14.423 -14.807 -0.384 - Fe(HS)2 1.432e-18 1.457e-18 -17.844 -17.837 0.007 - Fe(HS)3- 4.903e-26 3.915e-26 -25.310 -25.407 -0.098 -S(6) 1.767e-02 - SO4-2 1.191e-02 4.890e-03 -1.924 -2.311 -0.387 - CaSO4 5.162e-03 5.251e-03 -2.287 -2.280 0.007 - NaSO4- 5.997e-04 4.788e-04 -3.222 -3.320 -0.098 - FeSO4 2.295e-08 2.335e-08 -7.639 -7.632 0.007 - HSO4- 1.137e-08 9.075e-09 -7.944 -8.042 -0.098 - CaHSO4+ 7.355e-10 5.872e-10 -9.133 -9.231 -0.098 - FeHSO4+ 3.669e-15 2.930e-15 -14.435 -14.533 -0.098 - FeSO4+ 4.683e-23 3.739e-23 -22.329 -22.427 -0.098 - Fe(SO4)2- 5.010e-24 4.000e-24 -23.300 -23.398 -0.098 - FeHSO4+2 4.703e-30 1.911e-30 -29.328 -29.719 -0.391 + OH- 6.681e-007 5.237e-007 -6.175 -6.281 -0.106 + H+ 2.279e-008 1.909e-008 -7.642 -7.719 -0.077 + H2O 5.551e+001 9.986e-001 1.744 -0.001 0.000 +C(-4) 1.534e-014 + CH4 1.534e-014 1.561e-014 -13.814 -13.807 0.007 +C(4) 3.526e-004 + HCO3- 3.108e-004 2.505e-004 -3.508 -3.601 -0.094 + CaHCO3+ 2.134e-005 1.720e-005 -4.671 -4.764 -0.094 + CO2 1.058e-005 1.077e-005 -4.975 -4.968 0.007 + CaCO3 5.470e-006 5.565e-006 -5.262 -5.255 0.007 + NaHCO3 2.706e-006 2.752e-006 -5.568 -5.560 0.007 + CO3-2 1.458e-006 6.155e-007 -5.836 -6.211 -0.374 + NaCO3- 2.804e-007 2.239e-007 -6.552 -6.650 -0.098 + FeHCO3+ 8.424e-010 6.727e-010 -9.074 -9.172 -0.098 + FeCO3 3.897e-010 3.964e-010 -9.409 -9.402 0.007 +Ca 1.785e-002 + Ca+2 1.266e-002 5.382e-003 -1.898 -2.269 -0.371 + CaSO4 5.162e-003 5.251e-003 -2.287 -2.280 0.007 + CaHCO3+ 2.134e-005 1.720e-005 -4.671 -4.764 -0.094 + CaCO3 5.470e-006 5.565e-006 -5.262 -5.255 0.007 + CaOH+ 5.853e-008 4.673e-008 -7.233 -7.330 -0.098 + CaHSO4+ 7.355e-010 5.872e-010 -9.133 -9.231 -0.098 +Cl 2.501e-002 + Cl- 2.501e-002 1.966e-002 -1.602 -1.706 -0.105 + FeCl+ 9.125e-010 7.286e-010 -9.040 -9.138 -0.098 + FeCl+2 1.019e-024 4.140e-025 -23.992 -24.383 -0.391 + FeCl2+ 4.553e-026 3.635e-026 -25.342 -25.439 -0.098 + FeCl3 7.025e-029 7.146e-029 -28.153 -28.146 0.007 +Fe(2) 8.735e-008 + Fe+2 6.170e-008 2.685e-008 -7.210 -7.571 -0.361 + FeSO4 2.295e-008 2.335e-008 -7.639 -7.632 0.007 + FeCl+ 9.125e-010 7.286e-010 -9.040 -9.138 -0.098 + FeHCO3+ 8.424e-010 6.727e-010 -9.074 -9.172 -0.098 + FeOH+ 5.563e-010 4.442e-010 -9.255 -9.352 -0.098 + FeCO3 3.897e-010 3.964e-010 -9.409 -9.402 0.007 + FeHSO4+ 3.669e-015 2.930e-015 -14.435 -14.533 -0.098 + Fe(HS)2 1.432e-018 1.457e-018 -17.844 -17.837 0.007 + Fe(HS)3- 4.903e-026 3.915e-026 -25.310 -25.407 -0.098 +Fe(3) 3.379e-014 + Fe(OH)3 2.704e-014 2.750e-014 -13.568 -13.561 0.007 + Fe(OH)2+ 5.111e-015 4.081e-015 -14.291 -14.389 -0.098 + Fe(OH)4- 1.644e-015 1.312e-015 -14.784 -14.882 -0.098 + FeOH+2 5.796e-019 2.356e-019 -18.237 -18.628 -0.391 + FeSO4+ 4.683e-023 3.739e-023 -22.329 -22.427 -0.098 + Fe(SO4)2- 5.010e-024 4.000e-024 -23.300 -23.398 -0.098 + Fe+3 3.432e-024 6.974e-025 -23.464 -24.156 -0.692 + FeCl+2 1.019e-024 4.140e-025 -23.992 -24.383 -0.391 + FeCl2+ 4.553e-026 3.635e-026 -25.342 -25.439 -0.098 + FeCl3 7.025e-029 7.146e-029 -28.153 -28.146 0.007 + FeHSO4+2 4.703e-030 1.911e-030 -29.328 -29.719 -0.391 + Fe2(OH)2+4 5.473e-035 1.494e-036 -34.262 -35.826 -1.564 + Fe3(OH)4+5 0.000e+000 0.000e+000 -45.451 -47.895 -2.444 +H(0) 6.856e-012 + H2 3.428e-012 3.487e-012 -11.465 -11.458 0.007 +Na 2.501e-002 + Na+ 2.441e-002 1.954e-002 -1.612 -1.709 -0.097 + NaSO4- 5.997e-004 4.788e-004 -3.222 -3.320 -0.098 + NaHCO3 2.706e-006 2.752e-006 -5.568 -5.560 0.007 + NaCO3- 2.804e-007 2.239e-007 -6.552 -6.650 -0.098 + NaOH 6.639e-009 6.753e-009 -8.178 -8.170 0.007 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -69.474 -69.466 0.007 +S(-2) 3.552e-010 + HS- 3.148e-010 2.467e-010 -9.502 -9.608 -0.106 + H2S 4.048e-011 4.118e-011 -10.393 -10.385 0.007 + S-2 3.777e-015 1.561e-015 -14.423 -14.807 -0.384 + Fe(HS)2 1.432e-018 1.457e-018 -17.844 -17.837 0.007 + Fe(HS)3- 4.903e-026 3.915e-026 -25.310 -25.407 -0.098 +S(6) 1.767e-002 + SO4-2 1.191e-002 4.890e-003 -1.924 -2.311 -0.387 + CaSO4 5.162e-003 5.251e-003 -2.287 -2.280 0.007 + NaSO4- 5.997e-004 4.788e-004 -3.222 -3.320 -0.098 + FeSO4 2.295e-008 2.335e-008 -7.639 -7.632 0.007 + HSO4- 1.137e-008 9.075e-009 -7.944 -8.042 -0.098 + CaHSO4+ 7.355e-010 5.872e-010 -9.133 -9.231 -0.098 + FeHSO4+ 3.669e-015 2.930e-015 -14.435 -14.533 -0.098 + FeSO4+ 4.683e-023 3.739e-023 -22.329 -22.427 -0.098 + Fe(SO4)2- 5.010e-024 4.000e-024 -23.300 -23.398 -0.098 + FeHSO4+2 4.703e-030 1.911e-030 -29.328 -29.719 -0.391 ------------------------------Saturation indices------------------------------- @@ -930,8 +1114,8 @@ S(6) 1.767e-02 CO2(g) -3.50 -4.97 -1.47 CO2 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.54 -9.46 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH - Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O + Goethite 0.00 -1.00 -1.00 FeOOH + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -8.31 -11.46 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O H2S(g) -9.39 -10.39 -1.00 H2S diff --git a/ex5.sel b/ex5.sel index f94e4f06..d017105a 100644 --- a/ex5.sel +++ b/ex5.sel @@ -1,7 +1,8 @@ sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum - 1 i_soln 1 -99 -99 -99 7 4 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 - 1 react 1 -99 0 1 8.27904 -4.94284 0.0000e+00 1.0000e+01 -3.1538e-08 1.0000e+01 1.1047e-08 9.9995e+00 -4.9340e-04 9.9995e+00 -4.8697e-04 0.0000e+00 0.0000e+00 -6.1283 - 1 react 1 -99 0 2 8.17103 -4.28707 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2766e-04 1.0000e+01 1.4180e-04 0.0000e+00 0.0000e+00 -2.0202 - 1 react 1 -99 0 3 7.98207 -3.97043 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9374e-03 1.0002e+01 2.3951e-03 0.0000e+00 0.0000e+00 -1.0629 - 1 react 1 -99 0 4 7.88418 -3.81741 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5594e-03 1.0005e+01 5.1054e-03 0.0000e+00 0.0000e+00 -0.6499 - 1 react 1 -99 0 5 7.71922 -3.56545 2.5011e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6841e-02 1.0026e+01 2.6489e-02 9.0018e-03 9.0018e-03 -0.0000 + 1 i_soln 1 -99 -99 -99 7 4 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -999.9990 + 1 react 1 -99 0 1 8.27904 -4.94284 0.0000e+000 1.0000e+001 -3.1538e-008 1.0000e+001 1.1047e-008 9.9995e+000 -4.9340e-004 9.9995e+000 -4.8697e-004 0.0000e+000 0.0000e+000 -6.1283 + 1 react 1 -99 0 2 8.17103 -4.28707 5.0000e-004 9.9997e+000 -2.6667e-004 1.0000e+001 2.6666e-004 9.9991e+000 -9.2766e-004 1.0000e+001 1.4180e-004 0.0000e+000 0.0000e+000 -2.0202 + 1 react 1 -99 0 3 7.98207 -3.97043 2.5000e-003 9.9987e+000 -1.3333e-003 1.0001e+001 1.3333e-003 9.9971e+000 -2.9374e-003 1.0002e+001 2.3951e-003 0.0000e+000 0.0000e+000 -1.0629 + 1 react 1 -99 0 4 7.88418 -3.81741 5.0001e-003 9.9973e+000 -2.6667e-003 1.0003e+001 2.6666e-003 9.9944e+000 -5.5594e-003 1.0005e+001 5.1054e-003 0.0000e+000 0.0000e+000 -0.6499 + 1 react 1 -99 0 5 7.72978 -3.58045 1.5001e-002 9.9920e+000 -8.0000e-003 1.0008e+001 7.9999e-003 9.9838e+000 -1.6175e-002 1.0016e+001 1.5822e-002 0.0000e+000 0.0000e+000 -0.0323 + 1 react 1 -99 0 6 7.71922 -3.56545 2.5011e-002 9.9867e+000 -1.3333e-002 1.0013e+001 1.3333e-002 9.9732e+000 -2.6841e-002 1.0026e+001 2.6489e-002 9.0018e-003 9.0018e-003 0.0000 diff --git a/ex6 b/ex6 index fad25f5e..bf235d19 100644 --- a/ex6 +++ b/ex6 @@ -25,7 +25,7 @@ SELECTED_OUTPUT -si Gibbsite Kaolinite K-mica K-feldspar -equilibrium Gibbsite Kaolinite K-mica K-feldspar END -TITLE Example 6A1.--Find amount of K-feldspar dissolved to +TITLE Example 6A1.--Find amount of K-feldspar dissolved to reach gibbsite saturation. USE solution 1 EQUILIBRIUM_PHASES 1 @@ -33,8 +33,16 @@ EQUILIBRIUM_PHASES 1 Kaolinite 0.0 0.0 K-mica 0.0 0.0 K-feldspar 0.0 0.0 +USER_GRAPH 1 Example 6 + -headings 6A--Intersections + -chart_title "K-Feldspar Reaction Path" + -axis_titles "Log[H4SiO4]" "Log([K+] / [H+])" + -axis_scale x_axis -8.0 0.0 1 1 + -axis_scale y_axis -1.0 8.0 1 1 + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Red, line_w = 0, \ + symbol = Circle, symbol_size = 10 END -TITLE Example 6A2.--Find amount of K-feldspar dissolved to +TITLE Example 6A2.--Find amount of K-feldspar dissolved to reach kaolinite saturation. USE solution 1 EQUILIBRIUM_PHASES 1 @@ -43,7 +51,7 @@ EQUILIBRIUM_PHASES 1 K-mica 0.0 0.0 K-feldspar 0.0 0.0 END -TITLE Example 6A3.--Find amount of K-feldspar dissolved to +TITLE Example 6A3.--Find amount of K-feldspar dissolved to reach K-mica saturation. USE solution 1 EQUILIBRIUM_PHASES 1 @@ -52,7 +60,7 @@ EQUILIBRIUM_PHASES 1 K-mica 0.0 KAlSi3O8 10.0 K-feldspar 0.0 0.0 END -TITLE Example 6A4.--Find amount of K-feldspar dissolved to +TITLE Example 6A4.--Find amount of K-feldspar dissolved to reach K-feldspar saturation. USE solution 1 EQUILIBRIUM_PHASES 1 @@ -61,14 +69,14 @@ EQUILIBRIUM_PHASES 1 K-mica 0.0 0.0 K-feldspar 0.0 KAlSi3O8 10.0 END -TITLE Example 6A5.--Find point with kaolinite present, +TITLE Example 6A5.--Find point with kaolinite present, but no gibbsite. USE solution 1 EQUILIBRIUM_PHASES 1 Gibbsite 0.0 KAlSi3O8 10.0 Kaolinite 0.0 1.0 END -TITLE Example 6A6.--Find point with K-mica present, +TITLE Example 6A6.--Find point with K-mica present, but no kaolinite USE solution 1 EQUILIBRIUM_PHASES 1 @@ -84,8 +92,11 @@ EQUILIBRIUM_PHASES 1 K-feldspar 0.0 0.0 REACTION 1 K-feldspar 1.0 - 0.04 0.08 0.16 0.32 0.64 1.0 2.0 4.0 + 0.04 0.08 0.16 0.32 0.64 1.0 2.0 4.0 8.0 16.0 32.0 64.0 100 200 umol +USER_GRAPH + -headings 6B--Increments + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 0, symbol = XCross, symbol_size = 7 END TITLE Example 6C.--kinetic calculation SOLUTION 1 @@ -105,6 +116,7 @@ K-feldspar -m 1.94 -step_divide 1e-6 -steps 1e2 1e3 1e4 1e5 1e6 1e7 1e8 +# -steps 1e2 1e3 1e4 1e5 63240.0 64950.0 1347610.0 1010300.0 45242800.0 INCREMENTAL_REACTIONS true RATES K-feldspar @@ -147,7 +159,7 @@ K-feldspar 1530 PUT(TOTAL_TIME, i, 1) 1540 PUT(LA("K+")-LA("H+"), i, 2) 1550 PUT(LA("H4SiO4"), i, 3) - 1560 RETURN + 1560 RETURN -end USER_PRINT 10 DATA "A: Gibbsite ", "B: Gibbsite -> Kaolinite ", \ @@ -164,6 +176,36 @@ SELECTED_OUTPUT -file ex6C.sel -reset false USER_PUNCH - -head pH+log[K] log[H4SiO4] + -headings pH+log[K] log[H4SiO4] 10 PUNCH LA("K+")-LA("H+") LA("H4SiO4") +USER_GRAPH + -headings 6C--Kinetics + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 2, symbol = None END +PRINT; -user_print false +# --Plot the phase boundaries with USER_GRAPH.. +PHASES + K_H; KH = K+ - H+; -no_check +USER_GRAPH +-initial_solutions true + 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None +SOLUTION 1 + pH 11; K 1 K_H 8; Al 1 Gibbsite; Si 1 K-mica +SOLUTION 2 + pH 7; K 1 K-mica; Al 1 Gibbsite; Si 1 Kaolinite +SOLUTION 3 + pH 7; K 1 K-mica; Al 1 K-feldspar; Si 1 Kaolinite +SOLUTION 4 + pH 7; K 1 K_H -1; Al 1 Kaolinite; Si 1 K-feldspar +END +USER_GRAPH + 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None +SOLUTION 1 + pH 11; K 1 K_H 8; Al 1 K-feldspar; Si 1 K-mica +SOLUTION 2 + pH 7; K 1 K-mica; Al 1 K-feldspar; Si 1 Kaolinite +SOLUTION 3 + pH 7; K 1 K-mica; Al 1 Gibbsite; Si 1 Kaolinite +SOLUTION 4 + pH 7; K 1 K_H -1; Al 1 Gibbsite; Si 1 Kaolinite +END diff --git a/ex6.out b/ex6.out index b4447a98..fedcf931 100644 --- a/ex6.out +++ b/ex6.out @@ -71,30 +71,30 @@ Initial solution 1. PURE WATER Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.001e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.121e-18 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.001e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.121e-018 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.121e-18 + Electrical balance (eq) = -3.121e-018 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.001e-07 1.001e-07 -7.000 -7.000 -0.000 - H+ 1.001e-07 1.001e-07 -7.000 -7.000 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -H(0) 1.417e-25 - H2 7.087e-26 7.087e-26 -25.150 -25.150 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.081 -42.081 0.000 + OH- 1.001e-007 1.001e-007 -7.000 -7.000 -0.000 + H+ 1.001e-007 1.001e-007 -7.000 -7.000 -0.000 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +H(0) 1.417e-025 + H2 7.087e-026 7.087e-026 -25.150 -25.150 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.081 -42.081 0.000 ------------------------------Saturation indices------------------------------- @@ -113,7 +113,7 @@ End of simulation. Reading input data for simulation 2. ------------------------------------ - TITLE Example 6A1.--Find amount of K-feldspar dissolved to + TITLE Example 6A1.--Find amount of K-feldspar dissolved to reach gibbsite saturation. USE solution 1 EQUILIBRIUM_PHASES 1 @@ -121,12 +121,19 @@ Reading input data for simulation 2. Kaolinite 0.0 0.0 K-mica 0.0 0.0 K-feldspar 0.0 0.0 + USER_GRAPH 1 Example 6 + -headings 6A--Intersections + -chart_title "K-Feldspar Reaction Path" + -axis_titles "Log[H4SiO4]" "Log([K+] / [H+])" + -axis_scale x_axis -8.0 0.0 1 1 + -axis_scale y_axis -1.0 8.0 1 1 + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Red, line_w = 0, symbol = Circle, symbol_size = 10 END ----- TITLE ----- - Example 6A1.--Find amount of K-feldspar dissolved to + Example 6A1.--Find amount of K-feldspar dissolved to reach gibbsite saturation. ----------------------------------------- @@ -144,18 +151,18 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite 0.00 8.05 8.05 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.671e-08 -K-feldspar -14.68 -13.81 0.88 0.000e+00 0 0.000e+00 -K-mica -10.68 2.29 12.97 0.000e+00 0 0.000e+00 -Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 + KAlSi3O8 is reactant 1.000e+001 1.000e+001 -2.671e-008 +K-feldspar -14.68 -13.81 0.88 0.000e+000 0 0.000e+000 +K-mica -10.68 2.29 12.97 0.000e+000 0 0.000e+000 +Kaolinite -3.80 1.90 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 2.671e-08 2.671e-08 - K 2.671e-08 2.671e-08 - Si 8.013e-08 8.013e-08 + Al 2.671e-008 2.671e-008 + K 2.671e-008 2.671e-008 + Si 8.013e-008 8.013e-008 ----------------------------Description of solution---------------------------- @@ -164,43 +171,43 @@ Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.262e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.068e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.262e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.068e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.300e-17 + Electrical balance (eq) = -5.300e-017 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.016e-07 1.015e-07 -6.993 -6.993 -0.000 - H+ 9.865e-08 9.861e-08 -7.006 -7.006 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 2.671e-08 - Al(OH)4- 2.455e-08 2.454e-08 -7.610 -7.610 -0.000 - Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 8.597e-10 8.594e-10 -9.066 -9.066 -0.000 - AlOH+2 1.083e-11 1.081e-11 -10.965 -10.966 -0.001 - Al+3 1.077e-13 1.073e-13 -12.968 -12.969 -0.002 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.099 -40.099 0.000 -K 2.671e-08 - K+ 2.671e-08 2.670e-08 -7.573 -7.574 -0.000 - KOH 9.388e-16 9.388e-16 -15.027 -15.027 0.000 -O(0) 1.314e-12 - O2 6.572e-13 6.572e-13 -12.182 -12.182 0.000 -Si 8.013e-08 - H4SiO4 8.001e-08 8.001e-08 -7.097 -7.097 0.000 - H3SiO4- 1.197e-10 1.196e-10 -9.922 -9.922 -0.000 - H2SiO4-2 8.267e-17 8.253e-17 -16.083 -16.083 -0.001 + OH- 1.016e-007 1.015e-007 -6.993 -6.993 -0.000 + H+ 9.865e-008 9.861e-008 -7.006 -7.006 -0.000 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 2.671e-008 + Al(OH)4- 2.455e-008 2.454e-008 -7.610 -7.610 -0.000 + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 + Al(OH)2+ 8.597e-010 8.594e-010 -9.066 -9.066 -0.000 + AlOH+2 1.083e-011 1.081e-011 -10.965 -10.966 -0.001 + Al+3 1.077e-013 1.073e-013 -12.968 -12.969 -0.002 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -40.099 -40.099 0.000 +K 2.671e-008 + K+ 2.671e-008 2.670e-008 -7.573 -7.574 -0.000 + KOH 9.388e-016 9.388e-016 -15.027 -15.027 0.000 +O(0) 1.314e-012 + O2 6.572e-013 6.572e-013 -12.182 -12.182 0.000 +Si 8.013e-008 + H4SiO4 8.001e-008 8.001e-008 -7.097 -7.097 0.000 + H3SiO4- 1.197e-010 1.196e-010 -9.922 -9.922 -0.000 + H2SiO4-2 8.267e-017 8.253e-017 -16.083 -16.083 -0.001 ------------------------------Saturation indices------------------------------- @@ -227,7 +234,7 @@ End of simulation. Reading input data for simulation 3. ------------------------------------ - TITLE Example 6A2.--Find amount of K-feldspar dissolved to + TITLE Example 6A2.--Find amount of K-feldspar dissolved to reach kaolinite saturation. USE solution 1 EQUILIBRIUM_PHASES 1 @@ -240,7 +247,7 @@ Reading input data for simulation 3. TITLE ----- - Example 6A2.--Find amount of K-feldspar dissolved to + Example 6A2.--Find amount of K-feldspar dissolved to reach kaolinite saturation. ----------------------------------------- @@ -257,19 +264,19 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 1.782e-06 1.782e-06 -K-feldspar -5.86 -4.99 0.88 0.000e+00 0 0.000e+00 -K-mica -1.86 11.11 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.00 5.71 5.71 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.179e-06 +Gibbsite 0.00 8.05 8.05 0.000e+000 1.782e-006 1.782e-006 +K-feldspar -5.86 -4.99 0.88 0.000e+000 0 0.000e+000 +K-mica -1.86 11.11 12.97 0.000e+000 0 0.000e+000 +Kaolinite 0.00 5.71 5.71 + KAlSi3O8 is reactant 1.000e+001 1.000e+001 -2.179e-006 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 3.968e-07 3.968e-07 - K 2.179e-06 2.179e-06 - Si 6.536e-06 6.536e-06 + Al 3.968e-007 3.968e-007 + K 2.179e-006 2.179e-006 + Si 6.536e-006 6.536e-006 ----------------------------Description of solution---------------------------- @@ -278,43 +285,43 @@ Kaolinite -0.00 5.71 5.71 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 2.185e-06 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.369e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 2.185e-006 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.369e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.876e-15 + Electrical balance (eq) = -1.876e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 - Total H = 1.110124e+02 - Total O = 5.550623e+01 + Total H = 1.110124e+002 + Total O = 5.550623e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.636e-06 1.633e-06 -5.786 -5.787 -0.001 - H+ 6.141e-09 6.131e-09 -8.212 -8.212 -0.001 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 3.968e-07 - Al(OH)4- 3.955e-07 3.948e-07 -6.403 -6.404 -0.001 - Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 5.352e-11 5.343e-11 -10.271 -10.272 -0.001 - AlOH+2 4.208e-14 4.179e-14 -13.376 -13.379 -0.003 - Al+3 2.620e-17 2.579e-17 -16.582 -16.588 -0.007 -H(0) 8.674e-40 - H2 4.337e-40 4.337e-40 -39.363 -39.363 0.000 -K 2.179e-06 - K+ 2.179e-06 2.175e-06 -5.662 -5.663 -0.001 - KOH 1.230e-12 1.230e-12 -11.910 -11.910 0.000 -O(0) 4.433e-14 - O2 2.216e-14 2.216e-14 -13.654 -13.654 0.000 -Si 6.536e-06 - H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 - H3SiO4- 1.538e-07 1.535e-07 -6.813 -6.814 -0.001 - H2SiO4-2 1.715e-12 1.703e-12 -11.766 -11.769 -0.003 + OH- 1.636e-006 1.633e-006 -5.786 -5.787 -0.001 + H+ 6.141e-009 6.131e-009 -8.212 -8.212 -0.001 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 3.968e-007 + Al(OH)4- 3.955e-007 3.948e-007 -6.403 -6.404 -0.001 + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 + Al(OH)2+ 5.352e-011 5.343e-011 -10.271 -10.272 -0.001 + AlOH+2 4.208e-014 4.179e-014 -13.376 -13.379 -0.003 + Al+3 2.620e-017 2.579e-017 -16.582 -16.588 -0.007 +H(0) 8.674e-040 + H2 4.337e-040 4.337e-040 -39.363 -39.363 0.000 +K 2.179e-006 + K+ 2.179e-006 2.175e-006 -5.662 -5.663 -0.001 + KOH 1.230e-012 1.230e-012 -11.910 -11.910 0.000 +O(0) 4.433e-014 + O2 2.216e-014 2.216e-014 -13.654 -13.654 0.000 +Si 6.536e-006 + H4SiO4 6.383e-006 6.383e-006 -5.195 -5.195 0.000 + H3SiO4- 1.538e-007 1.535e-007 -6.813 -6.814 -0.001 + H2SiO4-2 1.715e-012 1.703e-012 -11.766 -11.769 -0.003 ------------------------------Saturation indices------------------------------- @@ -322,12 +329,12 @@ Si 6.536e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 + Gibbsite 0.00 8.05 8.05 Al(OH)3 H2(g) -36.21 -39.36 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -5.86 -4.99 0.88 KAlSi3O8 K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -10.76 -13.65 -2.89 O2 Quartz -1.21 -5.20 -3.98 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2 @@ -341,7 +348,7 @@ End of simulation. Reading input data for simulation 4. ------------------------------------ - TITLE Example 6A3.--Find amount of K-feldspar dissolved to + TITLE Example 6A3.--Find amount of K-feldspar dissolved to reach K-mica saturation. USE solution 1 EQUILIBRIUM_PHASES 1 @@ -354,7 +361,7 @@ Reading input data for simulation 4. TITLE ----- - Example 6A3.--Find amount of K-feldspar dissolved to + Example 6A3.--Find amount of K-feldspar dissolved to reach K-mica saturation. ----------------------------------------- @@ -371,19 +378,19 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.73 7.32 8.05 0.000e+00 0 0.000e+00 -K-feldspar -2.55 -1.67 0.88 0.000e+00 0 0.000e+00 +Gibbsite -0.73 7.32 8.05 0.000e+000 0 0.000e+000 +K-feldspar -2.55 -1.67 0.88 0.000e+000 0 0.000e+000 K-mica 0.00 12.97 12.97 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.001e-05 -Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 + KAlSi3O8 is reactant 1.000e+001 1.000e+001 -2.001e-005 +Kaolinite 0.00 5.71 5.71 0.000e+000 9.715e-006 9.715e-006 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 5.851e-07 5.851e-07 - K 2.001e-05 2.001e-05 - Si 4.062e-05 4.061e-05 + Al 5.851e-007 5.851e-007 + K 2.001e-005 2.001e-005 + Si 4.062e-005 4.061e-005 ----------------------------Description of solution---------------------------- @@ -392,43 +399,43 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.715e-06 9.715e-06 Specific Conductance (uS/cm, 25 oC) = 4 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 2.002e-05 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.177e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 2.002e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.177e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.710e-15 + Electrical balance (eq) = 2.710e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 - Total H = 1.110124e+02 - Total O = 5.550629e+01 + Total H = 1.110124e+002 + Total O = 5.550629e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.293e-05 1.286e-05 -4.888 -4.891 -0.002 - H+ 7.822e-10 7.782e-10 -9.107 -9.109 -0.002 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 5.851e-07 - Al(OH)4- 5.849e-07 5.818e-07 -6.233 -6.235 -0.002 - Al(OH)3 2.402e-10 2.402e-10 -9.619 -9.619 0.000 - Al(OH)2+ 1.275e-12 1.269e-12 -11.894 -11.897 -0.002 - AlOH+2 1.286e-16 1.260e-16 -15.891 -15.900 -0.009 - Al+3 1.034e-20 9.870e-21 -19.985 -20.006 -0.020 -H(0) 6.411e-40 - H2 3.206e-40 3.206e-40 -39.494 -39.494 0.000 -K 2.001e-05 - K+ 2.001e-05 1.991e-05 -4.699 -4.701 -0.002 - KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000 -O(0) 8.113e-14 - O2 4.057e-14 4.057e-14 -13.392 -13.392 0.000 -Si 4.062e-05 - H4SiO4 3.412e-05 3.412e-05 -4.467 -4.467 0.000 - H3SiO4- 6.498e-06 6.464e-06 -5.187 -5.189 -0.002 - H2SiO4-2 5.770e-10 5.651e-10 -9.239 -9.248 -0.009 + OH- 1.293e-005 1.286e-005 -4.888 -4.891 -0.002 + H+ 7.822e-010 7.782e-010 -9.107 -9.109 -0.002 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 5.851e-007 + Al(OH)4- 5.849e-007 5.818e-007 -6.233 -6.235 -0.002 + Al(OH)3 2.402e-010 2.402e-010 -9.619 -9.619 0.000 + Al(OH)2+ 1.275e-012 1.269e-012 -11.894 -11.897 -0.002 + AlOH+2 1.286e-016 1.260e-016 -15.891 -15.900 -0.009 + Al+3 1.034e-020 9.870e-021 -19.985 -20.006 -0.020 +H(0) 6.411e-040 + H2 3.206e-040 3.206e-040 -39.494 -39.494 0.000 +K 2.001e-005 + K+ 2.001e-005 1.991e-005 -4.699 -4.701 -0.002 + KOH 8.871e-011 8.872e-011 -10.052 -10.052 0.000 +O(0) 8.113e-014 + O2 4.057e-014 4.057e-014 -13.392 -13.392 0.000 +Si 4.062e-005 + H4SiO4 3.412e-005 3.412e-005 -4.467 -4.467 0.000 + H3SiO4- 6.498e-006 6.464e-006 -5.187 -5.189 -0.002 + H2SiO4-2 5.770e-010 5.651e-010 -9.239 -9.248 -0.009 ------------------------------Saturation indices------------------------------- @@ -455,7 +462,7 @@ End of simulation. Reading input data for simulation 5. ------------------------------------ - TITLE Example 6A4.--Find amount of K-feldspar dissolved to + TITLE Example 6A4.--Find amount of K-feldspar dissolved to reach K-feldspar saturation. USE solution 1 EQUILIBRIUM_PHASES 1 @@ -468,7 +475,7 @@ Reading input data for simulation 5. TITLE ----- - Example 6A4.--Find amount of K-feldspar dissolved to + Example 6A4.--Find amount of K-feldspar dissolved to reach K-feldspar saturation. ----------------------------------------- @@ -485,64 +492,64 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 +Gibbsite -2.00 6.05 8.05 0.000e+000 0 0.000e+000 K-feldspar 0.00 0.88 0.88 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -1.909e-04 -K-mica 0.00 12.97 12.97 0.000e+00 6.361e-05 6.361e-05 -Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 + KAlSi3O8 is reactant 1.000e+001 1.000e+001 -1.909e-004 +K-mica -0.00 12.97 12.97 0.000e+000 6.361e-005 6.361e-005 +Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 5.990e-08 5.989e-08 - K 1.273e-04 1.273e-04 - Si 3.818e-04 3.818e-04 + Al 5.990e-008 5.989e-008 + K 1.273e-004 1.273e-004 + Si 3.818e-004 3.818e-004 ----------------------------Description of solution---------------------------- pH = 9.389 Charge balance - pe = 8.683 Adjusted to redox equilibrium + pe = 8.719 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 14 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.273e-04 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.275e-04 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.273e-004 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.275e-004 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.515e-14 + Electrical balance (eq) = -3.063e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 - Total H = 1.110123e+02 - Total O = 5.550698e+01 + Iterations = 15 + Total H = 1.110123e+002 + Total O = 5.550698e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.486e-05 2.453e-05 -4.605 -4.610 -0.006 - H+ 4.133e-10 4.080e-10 -9.384 -9.389 -0.006 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 5.990e-08 - Al(OH)4- 5.988e-08 5.911e-08 -7.223 -7.228 -0.006 - Al(OH)3 1.280e-11 1.280e-11 -10.893 -10.893 0.000 - Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006 - AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023 - Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050 -H(0) 1.013e-39 - H2 5.064e-40 5.064e-40 -39.296 -39.295 0.000 -K 1.273e-04 - K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 - KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000 -O(0) 3.251e-14 - O2 1.625e-14 1.625e-14 -13.789 -13.789 0.000 -Si 3.818e-04 - H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 - H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006 - H2SiO4-2 1.774e-08 1.684e-08 -7.751 -7.774 -0.023 + OH- 2.486e-005 2.453e-005 -4.605 -4.610 -0.006 + H+ 4.133e-010 4.080e-010 -9.384 -9.389 -0.006 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 5.990e-008 + Al(OH)4- 5.988e-008 5.911e-008 -7.223 -7.228 -0.006 + Al(OH)3 1.280e-011 1.280e-011 -10.893 -10.893 0.000 + Al(OH)2+ 3.590e-014 3.544e-014 -13.445 -13.451 -0.006 + AlOH+2 1.944e-018 1.845e-018 -17.711 -17.734 -0.023 + Al+3 8.505e-023 7.579e-023 -22.070 -22.120 -0.050 +H(0) 8.588e-040 + H2 4.294e-040 4.294e-040 -39.367 -39.367 0.000 +K 1.273e-004 + K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 + KOH 1.067e-009 1.067e-009 -8.972 -8.972 0.000 +O(0) 4.521e-014 + O2 2.261e-014 2.261e-014 -13.646 -13.646 0.000 +Si 3.818e-004 + H4SiO4 2.795e-004 2.795e-004 -3.554 -3.554 0.000 + H3SiO4- 1.023e-004 1.010e-004 -3.990 -3.996 -0.006 + H2SiO4-2 1.774e-008 1.684e-008 -7.751 -7.774 -0.023 ------------------------------Saturation indices------------------------------- @@ -551,12 +558,12 @@ Si 3.818e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony -0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -36.15 -39.30 -3.15 H2 + H2(g) -36.22 -39.37 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -10.90 -13.79 -2.89 O2 + O2(g) -10.75 -13.65 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -569,7 +576,7 @@ End of simulation. Reading input data for simulation 6. ------------------------------------ - TITLE Example 6A5.--Find point with kaolinite present, + TITLE Example 6A5.--Find point with kaolinite present, but no gibbsite. USE solution 1 EQUILIBRIUM_PHASES 1 @@ -580,7 +587,7 @@ Reading input data for simulation 6. TITLE ----- - Example 6A5.--Find point with kaolinite present, + Example 6A5.--Find point with kaolinite present, but no gibbsite. ----------------------------------------- @@ -597,17 +604,17 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -3.023e-06 -Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 +Gibbsite 0.00 8.05 8.05 + KAlSi3O8 is reactant 1.000e+001 1.000e+001 -3.023e-006 +Kaolinite -0.00 5.71 5.71 1.000e+000 1.000e+000 1.237e-006 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 5.493e-07 5.493e-07 - K 3.023e-06 3.023e-06 - Si 6.596e-06 6.596e-06 + Al 5.493e-007 5.493e-007 + K 3.023e-006 3.023e-006 + Si 6.596e-006 6.596e-006 ----------------------------Description of solution---------------------------- @@ -616,43 +623,43 @@ Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 3.028e-06 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.671e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.028e-006 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.671e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.000e-18 + Electrical balance (eq) = -3.020e-018 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 - Total H = 1.110124e+02 - Total O = 5.550623e+01 + Total H = 1.110124e+002 + Total O = 5.550623e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.267e-06 2.262e-06 -5.645 -5.646 -0.001 - H+ 4.435e-09 4.426e-09 -8.353 -8.354 -0.001 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 5.493e-07 - Al(OH)4- 5.480e-07 5.469e-07 -6.261 -6.262 -0.001 - Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 3.865e-11 3.857e-11 -10.413 -10.414 -0.001 - AlOH+2 2.196e-14 2.178e-14 -13.658 -13.662 -0.004 - Al+3 9.882e-18 9.704e-18 -17.005 -17.013 -0.008 -H(0) 7.444e-40 - H2 3.722e-40 3.722e-40 -39.429 -39.429 0.000 -K 3.023e-06 - K+ 3.023e-06 3.017e-06 -5.520 -5.520 -0.001 - KOH 2.364e-12 2.364e-12 -11.626 -11.626 0.000 -O(0) 6.019e-14 - O2 3.009e-14 3.009e-14 -13.522 -13.522 0.000 -Si 6.596e-06 - H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 - H3SiO4- 2.131e-07 2.127e-07 -6.671 -6.672 -0.001 - H2SiO4-2 3.295e-12 3.269e-12 -11.482 -11.486 -0.004 + OH- 2.267e-006 2.262e-006 -5.645 -5.646 -0.001 + H+ 4.435e-009 4.426e-009 -8.353 -8.354 -0.001 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 5.493e-007 + Al(OH)4- 5.480e-007 5.469e-007 -6.261 -6.262 -0.001 + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 + Al(OH)2+ 3.865e-011 3.857e-011 -10.413 -10.414 -0.001 + AlOH+2 2.196e-014 2.178e-014 -13.658 -13.662 -0.004 + Al+3 9.882e-018 9.704e-018 -17.005 -17.013 -0.008 +H(0) 7.444e-040 + H2 3.722e-040 3.722e-040 -39.429 -39.429 0.000 +K 3.023e-006 + K+ 3.023e-006 3.017e-006 -5.520 -5.520 -0.001 + KOH 2.364e-012 2.364e-012 -11.626 -11.626 0.000 +O(0) 6.019e-014 + O2 3.009e-014 3.009e-014 -13.522 -13.522 0.000 +Si 6.596e-006 + H4SiO4 6.383e-006 6.383e-006 -5.195 -5.195 0.000 + H3SiO4- 2.131e-007 2.127e-007 -6.671 -6.672 -0.001 + H2SiO4-2 3.295e-012 3.269e-012 -11.482 -11.486 -0.004 ------------------------------Saturation indices------------------------------- @@ -660,7 +667,7 @@ Si 6.596e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 + Gibbsite 0.00 8.05 8.05 Al(OH)3 H2(g) -36.28 -39.43 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -5.58 -4.70 0.88 KAlSi3O8 @@ -679,7 +686,7 @@ End of simulation. Reading input data for simulation 7. ------------------------------------ - TITLE Example 6A6.--Find point with K-mica present, + TITLE Example 6A6.--Find point with K-mica present, but no kaolinite USE solution 1 EQUILIBRIUM_PHASES 1 @@ -690,7 +697,7 @@ Reading input data for simulation 7. TITLE ----- - Example 6A6.--Find point with K-mica present, + Example 6A6.--Find point with K-mica present, but no kaolinite ----------------------------------------- @@ -707,17 +714,17 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -K-mica -0.00 12.97 12.97 1.000e+00 1.000e+00 1.079e-05 -Kaolinite -0.00 5.71 5.71 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -3.268e-05 +K-mica 0.00 12.97 12.97 1.000e+000 1.000e+000 1.079e-005 +Kaolinite 0.00 5.71 5.71 + KAlSi3O8 is reactant 1.000e+001 1.000e+001 -3.268e-005 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 3.263e-07 3.263e-07 - K 2.190e-05 2.190e-05 - Si 6.569e-05 6.569e-05 + Al 3.263e-007 3.263e-007 + K 2.190e-005 2.190e-005 + Si 6.569e-005 6.569e-005 ----------------------------Description of solution---------------------------- @@ -726,43 +733,43 @@ Kaolinite -0.00 5.71 5.71 Specific Conductance (uS/cm, 25 oC) = 3 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 2.190e-05 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.288e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 2.190e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.288e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.107e-18 + Electrical balance (eq) = -3.158e-018 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 - Total H = 1.110124e+02 - Total O = 5.550635e+01 + Total H = 1.110124e+002 + Total O = 5.550635e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.183e-05 1.176e-05 -4.927 -4.930 -0.002 - H+ 8.558e-10 8.512e-10 -9.068 -9.070 -0.002 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 3.263e-07 - Al(OH)4- 3.262e-07 3.244e-07 -6.487 -6.489 -0.002 - Al(OH)3 1.465e-10 1.465e-10 -9.834 -9.834 0.000 - Al(OH)2+ 8.509e-13 8.463e-13 -12.070 -12.072 -0.002 - AlOH+2 9.393e-17 9.191e-17 -16.027 -16.037 -0.009 - Al+3 8.269e-21 7.876e-21 -20.083 -20.104 -0.021 -H(0) 2.179e-39 - H2 1.089e-39 1.089e-39 -38.963 -38.963 0.000 -K 2.190e-05 - K+ 2.190e-05 2.178e-05 -4.660 -4.662 -0.002 - KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000 -O(0) 7.024e-15 - O2 3.512e-15 3.512e-15 -14.454 -14.454 0.000 -Si 6.569e-05 - H4SiO4 5.595e-05 5.595e-05 -4.252 -4.252 0.000 - H3SiO4- 9.745e-06 9.692e-06 -5.011 -5.014 -0.002 - H2SiO4-2 7.916e-10 7.745e-10 -9.101 -9.111 -0.009 + OH- 1.183e-005 1.176e-005 -4.927 -4.930 -0.002 + H+ 8.558e-010 8.512e-010 -9.068 -9.070 -0.002 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 3.263e-007 + Al(OH)4- 3.262e-007 3.244e-007 -6.487 -6.489 -0.002 + Al(OH)3 1.465e-010 1.465e-010 -9.834 -9.834 0.000 + Al(OH)2+ 8.509e-013 8.463e-013 -12.070 -12.072 -0.002 + AlOH+2 9.393e-017 9.191e-017 -16.027 -16.037 -0.009 + Al+3 8.269e-021 7.876e-021 -20.083 -20.104 -0.021 +H(0) 2.179e-039 + H2 1.089e-039 1.089e-039 -38.963 -38.963 0.000 +K 2.190e-005 + K+ 2.190e-005 2.178e-005 -4.660 -4.662 -0.002 + KOH 8.871e-011 8.872e-011 -10.052 -10.052 0.000 +O(0) 7.024e-015 + O2 3.512e-015 3.512e-015 -14.454 -14.454 0.000 +Si 6.569e-005 + H4SiO4 5.595e-005 5.595e-005 -4.252 -4.252 0.000 + H3SiO4- 9.745e-006 9.692e-006 -5.011 -5.014 -0.002 + H2SiO4-2 7.916e-010 7.745e-010 -9.101 -9.111 -0.009 ------------------------------Saturation indices------------------------------- @@ -774,8 +781,8 @@ Si 6.569e-05 H2(g) -35.81 -38.96 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -2.12 -1.24 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -11.56 -14.45 -2.89 O2 Quartz -0.27 -4.25 -3.98 SiO2 SiO2(a) -1.54 -4.25 -2.71 SiO2 @@ -798,8 +805,11 @@ Reading input data for simulation 8. K-feldspar 0.0 0.0 REACTION 1 K-feldspar 1.0 - 0.04 0.08 0.16 0.32 0.64 1.0 2.0 4.0 + 0.04 0.08 0.16 0.32 0.64 1.0 2.0 4.0 8.0 16.0 32.0 64.0 100 200 umol + USER_GRAPH + -headings 6B--Increments + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 0, symbol = XCross, symbol_size = 7 END ----- TITLE @@ -819,7 +829,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 8. - 4.000e-08 moles of the following reaction have been added: + 4.000e-008 moles of the following reaction have been added: Relative Reactant moles @@ -838,18 +848,18 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 1.187e-08 1.187e-08 -K-feldspar -13.96 -13.08 0.88 0.000e+00 0 0.000e+00 -K-mica -9.95 3.02 12.97 0.000e+00 0 0.000e+00 -Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 +Gibbsite 0.00 8.05 8.05 0.000e+000 1.187e-008 1.187e-008 +K-feldspar -13.96 -13.08 0.88 0.000e+000 0 0.000e+000 +K-mica -9.95 3.02 12.97 0.000e+000 0 0.000e+000 +Kaolinite -3.45 2.25 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 2.813e-08 2.813e-08 - K 4.000e-08 4.000e-08 - Si 1.200e-07 1.200e-07 + Al 2.813e-008 2.813e-008 + K 4.000e-008 4.000e-008 + Si 1.200e-007 1.200e-007 ----------------------------Description of solution---------------------------- @@ -858,43 +868,43 @@ Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.339e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.244e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.339e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.244e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.760e-18 + Electrical balance (eq) = -2.760e-018 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.077e-07 1.076e-07 -6.968 -6.968 -0.000 - H+ 9.306e-08 9.302e-08 -7.031 -7.031 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 2.813e-08 - Al(OH)4- 2.603e-08 2.602e-08 -7.585 -7.585 -0.000 - Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 8.110e-10 8.107e-10 -9.091 -9.091 -0.000 - AlOH+2 9.638e-12 9.621e-12 -11.016 -11.017 -0.001 - Al+3 9.044e-14 9.009e-14 -13.044 -13.045 -0.002 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.127 -40.127 0.000 -K 4.000e-08 - K+ 4.000e-08 3.998e-08 -7.398 -7.398 -0.000 - KOH 1.490e-15 1.490e-15 -14.827 -14.827 0.000 -O(0) 1.494e-12 - O2 7.470e-13 7.470e-13 -12.127 -12.127 0.000 -Si 1.200e-07 - H4SiO4 1.198e-07 1.198e-07 -6.922 -6.922 0.000 - H3SiO4- 1.900e-10 1.899e-10 -9.721 -9.721 -0.000 - H2SiO4-2 1.391e-16 1.389e-16 -15.857 -15.857 -0.001 + OH- 1.077e-007 1.076e-007 -6.968 -6.968 -0.000 + H+ 9.306e-008 9.302e-008 -7.031 -7.031 -0.000 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 2.813e-008 + Al(OH)4- 2.603e-008 2.602e-008 -7.585 -7.585 -0.000 + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 + Al(OH)2+ 8.110e-010 8.107e-010 -9.091 -9.091 -0.000 + AlOH+2 9.638e-012 9.621e-012 -11.016 -11.017 -0.001 + Al+3 9.044e-014 9.009e-014 -13.044 -13.045 -0.002 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -40.127 -40.127 0.000 +K 4.000e-008 + K+ 4.000e-008 3.998e-008 -7.398 -7.398 -0.000 + KOH 1.490e-015 1.490e-015 -14.827 -14.827 0.000 +O(0) 1.494e-012 + O2 7.470e-013 7.470e-013 -12.127 -12.127 0.000 +Si 1.200e-007 + H4SiO4 1.198e-007 1.198e-007 -6.922 -6.922 0.000 + H3SiO4- 1.900e-010 1.899e-010 -9.721 -9.721 -0.000 + H2SiO4-2 1.391e-016 1.389e-016 -15.857 -15.857 -0.001 ------------------------------Saturation indices------------------------------- @@ -921,7 +931,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 8. - 8.000e-08 moles of the following reaction have been added: + 8.000e-008 moles of the following reaction have been added: Relative Reactant moles @@ -940,18 +950,18 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 4.713e-08 4.713e-08 -K-feldspar -12.68 -11.80 0.88 0.000e+00 0 0.000e+00 -K-mica -8.68 4.29 12.97 0.000e+00 0 0.000e+00 -Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 +Gibbsite -0.00 8.05 8.05 0.000e+000 4.713e-008 4.713e-008 +K-feldspar -12.68 -11.80 0.88 0.000e+000 0 0.000e+000 +K-mica -8.68 4.29 12.97 0.000e+000 0 0.000e+000 +Kaolinite -2.85 2.86 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 3.287e-08 3.287e-08 - K 8.000e-08 8.000e-08 - Si 2.400e-07 2.400e-07 + Al 3.287e-008 3.287e-008 + K 8.000e-008 8.000e-008 + Si 2.400e-007 2.400e-007 ----------------------------Description of solution---------------------------- @@ -960,43 +970,43 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.591e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.786e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.591e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.786e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.120e-18 + Electrical balance (eq) = -3.119e-018 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.278e-07 1.277e-07 -6.894 -6.894 -0.000 - H+ 7.842e-08 7.838e-08 -7.106 -7.106 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 3.287e-08 - Al(OH)4- 3.089e-08 3.088e-08 -7.510 -7.510 -0.000 - Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 6.834e-10 6.831e-10 -9.165 -9.166 -0.000 - AlOH+2 6.845e-12 6.832e-12 -11.165 -11.165 -0.001 - Al+3 5.414e-14 5.391e-14 -13.267 -13.268 -0.002 -H(0) 2.308e-40 - H2 1.154e-40 1.154e-40 -39.938 -39.938 0.000 -K 8.000e-08 - K+ 8.000e-08 7.996e-08 -7.097 -7.097 -0.000 - KOH 3.537e-15 3.537e-15 -14.451 -14.451 0.000 -O(0) 6.262e-13 - O2 3.131e-13 3.131e-13 -12.504 -12.504 0.000 -Si 2.400e-07 - H4SiO4 2.395e-07 2.395e-07 -6.621 -6.621 0.000 - H3SiO4- 4.508e-10 4.506e-10 -9.346 -9.346 -0.000 - H2SiO4-2 3.918e-16 3.911e-16 -15.407 -15.408 -0.001 + OH- 1.278e-007 1.277e-007 -6.894 -6.894 -0.000 + H+ 7.842e-008 7.838e-008 -7.106 -7.106 -0.000 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 3.287e-008 + Al(OH)4- 3.089e-008 3.088e-008 -7.510 -7.510 -0.000 + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 + Al(OH)2+ 6.834e-010 6.831e-010 -9.165 -9.166 -0.000 + AlOH+2 6.845e-012 6.832e-012 -11.165 -11.165 -0.001 + Al+3 5.414e-014 5.391e-014 -13.267 -13.268 -0.002 +H(0) 2.308e-040 + H2 1.154e-040 1.154e-040 -39.938 -39.938 0.000 +K 8.000e-008 + K+ 8.000e-008 7.996e-008 -7.097 -7.097 -0.000 + KOH 3.537e-015 3.537e-015 -14.451 -14.451 0.000 +O(0) 6.262e-013 + O2 3.131e-013 3.131e-013 -12.504 -12.504 0.000 +Si 2.400e-007 + H4SiO4 2.395e-007 2.395e-007 -6.621 -6.621 0.000 + H3SiO4- 4.508e-010 4.506e-010 -9.346 -9.346 -0.000 + H2SiO4-2 3.918e-016 3.911e-016 -15.407 -15.408 -0.001 ------------------------------Saturation indices------------------------------- @@ -1004,7 +1014,7 @@ Si 2.400e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.07 -6.62 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 + Gibbsite -0.00 8.05 8.05 Al(OH)3 H2(g) -36.79 -39.94 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -12.68 -11.80 0.88 KAlSi3O8 @@ -1023,7 +1033,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 8. - 1.600e-07 moles of the following reaction have been added: + 1.600e-007 moles of the following reaction have been added: Relative Reactant moles @@ -1042,18 +1052,18 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 1.160e-07 1.160e-07 -K-feldspar -11.34 -10.47 0.88 0.000e+00 0 0.000e+00 -K-mica -7.34 5.63 12.97 0.000e+00 0 0.000e+00 -Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 +Gibbsite 0.00 8.05 8.05 0.000e+000 1.160e-007 1.160e-007 +K-feldspar -11.34 -10.47 0.88 0.000e+000 0 0.000e+000 +K-mica -7.34 5.63 12.97 0.000e+000 0 0.000e+000 +Kaolinite -2.25 3.46 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 4.398e-08 4.398e-08 - K 1.600e-07 1.600e-07 - Si 4.800e-07 4.800e-07 + Al 4.398e-008 4.398e-008 + K 1.600e-007 1.600e-007 + Si 4.800e-007 4.800e-007 ----------------------------Description of solution---------------------------- @@ -1062,43 +1072,43 @@ Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 2.179e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.919e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 2.179e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.919e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.322e-18 + Electrical balance (eq) = -3.323e-018 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.745e-07 1.744e-07 -6.758 -6.758 -0.000 - H+ 5.743e-08 5.740e-08 -7.241 -7.241 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 4.398e-08 - Al(OH)4- 4.219e-08 4.217e-08 -7.375 -7.375 -0.000 - Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 5.005e-10 5.002e-10 -9.301 -9.301 -0.000 - AlOH+2 3.671e-12 3.663e-12 -11.435 -11.436 -0.001 - Al+3 2.127e-14 2.117e-14 -13.672 -13.674 -0.002 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.113 -40.113 0.000 -K 1.600e-07 - K+ 1.600e-07 1.599e-07 -6.796 -6.796 -0.000 - KOH 9.661e-15 9.661e-15 -14.015 -14.015 0.000 -O(0) 1.405e-12 - O2 7.025e-13 7.025e-13 -12.153 -12.153 0.000 -Si 4.800e-07 - H4SiO4 4.788e-07 4.788e-07 -6.320 -6.320 0.000 - H3SiO4- 1.231e-09 1.230e-09 -8.910 -8.910 -0.000 - H2SiO4-2 1.461e-15 1.458e-15 -14.835 -14.836 -0.001 + OH- 1.745e-007 1.744e-007 -6.758 -6.758 -0.000 + H+ 5.743e-008 5.740e-008 -7.241 -7.241 -0.000 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 4.398e-008 + Al(OH)4- 4.219e-008 4.217e-008 -7.375 -7.375 -0.000 + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 + Al(OH)2+ 5.005e-010 5.002e-010 -9.301 -9.301 -0.000 + AlOH+2 3.671e-012 3.663e-012 -11.435 -11.436 -0.001 + Al+3 2.127e-014 2.117e-014 -13.672 -13.674 -0.002 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -40.113 -40.113 0.000 +K 1.600e-007 + K+ 1.600e-007 1.599e-007 -6.796 -6.796 -0.000 + KOH 9.661e-015 9.661e-015 -14.015 -14.015 0.000 +O(0) 1.405e-012 + O2 7.025e-013 7.025e-013 -12.153 -12.153 0.000 +Si 4.800e-007 + H4SiO4 4.788e-007 4.788e-007 -6.320 -6.320 0.000 + H3SiO4- 1.231e-009 1.230e-009 -8.910 -8.910 -0.000 + H2SiO4-2 1.461e-015 1.458e-015 -14.835 -14.836 -0.001 ------------------------------Saturation indices------------------------------- @@ -1106,7 +1116,7 @@ Si 4.800e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.77 -6.32 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 + Gibbsite 0.00 8.05 8.05 Al(OH)3 H2(g) -36.96 -40.11 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -11.34 -10.47 0.88 KAlSi3O8 @@ -1125,7 +1135,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 8. - 3.200e-07 moles of the following reaction have been added: + 3.200e-007 moles of the following reaction have been added: Relative Reactant moles @@ -1144,18 +1154,18 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 2.499e-07 2.499e-07 -K-feldspar -9.93 -9.05 0.88 0.000e+00 0 0.000e+00 -K-mica -5.93 7.04 12.97 0.000e+00 0 0.000e+00 -Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 +Gibbsite 0.00 8.05 8.05 0.000e+000 2.499e-007 2.499e-007 +K-feldspar -9.93 -9.05 0.88 0.000e+000 0 0.000e+000 +K-mica -5.93 7.04 12.97 0.000e+000 0 0.000e+000 +Kaolinite -1.65 4.06 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 7.007e-08 7.007e-08 - K 3.200e-07 3.200e-07 - Si 9.600e-07 9.600e-07 + Al 7.007e-008 7.007e-008 + K 3.200e-007 3.200e-007 + Si 9.600e-007 9.600e-007 ----------------------------Description of solution---------------------------- @@ -1164,43 +1174,43 @@ Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 3.557e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.302e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 3.557e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.302e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.281e-15 + Electrical balance (eq) = -1.281e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.832e-07 2.830e-07 -6.548 -6.548 -0.000 - H+ 3.539e-08 3.537e-08 -7.451 -7.451 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 7.007e-08 - Al(OH)4- 6.848e-08 6.843e-08 -7.164 -7.165 -0.000 - Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 3.085e-10 3.082e-10 -9.511 -9.511 -0.000 - AlOH+2 1.395e-12 1.391e-12 -11.855 -11.857 -0.001 - Al+3 4.984e-15 4.953e-15 -14.302 -14.305 -0.003 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.429 -40.429 0.000 -K 3.200e-07 - K+ 3.200e-07 3.198e-07 -6.495 -6.495 -0.000 - KOH 3.135e-14 3.135e-14 -13.504 -13.504 0.000 -O(0) 6.000e-12 - O2 3.000e-12 3.000e-12 -11.523 -11.523 0.000 -Si 9.600e-07 - H4SiO4 9.560e-07 9.560e-07 -6.020 -6.020 0.000 - H3SiO4- 3.988e-09 3.986e-09 -8.399 -8.400 -0.000 - H2SiO4-2 7.687e-15 7.665e-15 -14.114 -14.115 -0.001 + OH- 2.832e-007 2.830e-007 -6.548 -6.548 -0.000 + H+ 3.539e-008 3.537e-008 -7.451 -7.451 -0.000 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 7.007e-008 + Al(OH)4- 6.848e-008 6.843e-008 -7.164 -7.165 -0.000 + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 + Al(OH)2+ 3.085e-010 3.082e-010 -9.511 -9.511 -0.000 + AlOH+2 1.395e-012 1.391e-012 -11.855 -11.857 -0.001 + Al+3 4.984e-015 4.953e-015 -14.302 -14.305 -0.003 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -40.429 -40.429 0.000 +K 3.200e-007 + K+ 3.200e-007 3.198e-007 -6.495 -6.495 -0.000 + KOH 3.135e-014 3.135e-014 -13.504 -13.504 0.000 +O(0) 6.000e-012 + O2 3.000e-012 3.000e-012 -11.523 -11.523 0.000 +Si 9.600e-007 + H4SiO4 9.560e-007 9.560e-007 -6.020 -6.020 0.000 + H3SiO4- 3.988e-009 3.986e-009 -8.399 -8.400 -0.000 + H2SiO4-2 7.687e-015 7.665e-015 -14.114 -14.115 -0.001 ------------------------------Saturation indices------------------------------- @@ -1208,7 +1218,7 @@ Si 9.600e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.47 -6.02 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 + Gibbsite 0.00 8.05 8.05 Al(OH)3 H2(g) -37.28 -40.43 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -9.93 -9.05 0.88 KAlSi3O8 @@ -1227,7 +1237,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 8. - 6.400e-07 moles of the following reaction have been added: + 6.400e-007 moles of the following reaction have been added: Relative Reactant moles @@ -1246,18 +1256,18 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 5.130e-07 5.130e-07 -K-feldspar -8.47 -7.59 0.88 0.000e+00 0 0.000e+00 -K-mica -4.46 8.51 12.97 0.000e+00 0 0.000e+00 -Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 +Gibbsite 0.00 8.05 8.05 0.000e+000 5.130e-007 5.130e-007 +K-feldspar -8.47 -7.59 0.88 0.000e+000 0 0.000e+000 +K-mica -4.46 8.51 12.97 0.000e+000 0 0.000e+000 +Kaolinite -1.05 4.66 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 1.270e-07 1.270e-07 - K 6.400e-07 6.400e-07 - Si 1.920e-06 1.920e-06 + Al 1.270e-007 1.270e-007 + K 6.400e-007 6.400e-007 + Si 1.920e-006 1.920e-006 ----------------------------Description of solution---------------------------- @@ -1266,43 +1276,43 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 6.595e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.021e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 6.595e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.021e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.096e-15 + Electrical balance (eq) = -5.096e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 5.193e-07 5.189e-07 -6.285 -6.285 -0.000 - H+ 1.931e-08 1.929e-08 -7.714 -7.715 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 1.270e-07 - Al(OH)4- 1.256e-07 1.254e-07 -6.901 -6.902 -0.000 - Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 1.683e-10 1.681e-10 -9.774 -9.774 -0.000 - AlOH+2 4.155e-13 4.139e-13 -12.381 -12.383 -0.002 - Al+3 8.109e-16 8.040e-16 -15.091 -15.095 -0.004 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.567 -40.567 0.000 -K 6.400e-07 - K+ 6.400e-07 6.394e-07 -6.194 -6.194 -0.000 - KOH 1.149e-13 1.149e-13 -12.940 -12.940 0.000 -O(0) 1.135e-11 - O2 5.673e-12 5.673e-12 -11.246 -11.246 0.000 -Si 1.920e-06 - H4SiO4 1.905e-06 1.905e-06 -5.720 -5.720 0.000 - H3SiO4- 1.458e-08 1.456e-08 -7.836 -7.837 -0.000 - H2SiO4-2 5.153e-14 5.134e-14 -13.288 -13.290 -0.002 + OH- 5.193e-007 5.189e-007 -6.285 -6.285 -0.000 + H+ 1.931e-008 1.929e-008 -7.714 -7.715 -0.000 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 1.270e-007 + Al(OH)4- 1.256e-007 1.254e-007 -6.901 -6.902 -0.000 + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 + Al(OH)2+ 1.683e-010 1.681e-010 -9.774 -9.774 -0.000 + AlOH+2 4.155e-013 4.139e-013 -12.381 -12.383 -0.002 + Al+3 8.109e-016 8.040e-016 -15.091 -15.095 -0.004 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -40.567 -40.567 0.000 +K 6.400e-007 + K+ 6.400e-007 6.394e-007 -6.194 -6.194 -0.000 + KOH 1.149e-013 1.149e-013 -12.940 -12.940 0.000 +O(0) 1.135e-011 + O2 5.673e-012 5.673e-012 -11.246 -11.246 0.000 +Si 1.920e-006 + H4SiO4 1.905e-006 1.905e-006 -5.720 -5.720 0.000 + H3SiO4- 1.458e-008 1.456e-008 -7.836 -7.837 -0.000 + H2SiO4-2 5.153e-014 5.134e-014 -13.288 -13.290 -0.002 ------------------------------Saturation indices------------------------------- @@ -1310,7 +1320,7 @@ Si 1.920e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.17 -5.72 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 + Gibbsite 0.00 8.05 8.05 Al(OH)3 H2(g) -37.42 -40.57 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -8.47 -7.59 0.88 KAlSi3O8 @@ -1329,7 +1339,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 8. - 1.000e-06 moles of the following reaction have been added: + 1.000e-006 moles of the following reaction have been added: Relative Reactant moles @@ -1348,18 +1358,18 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 8.081e-07 8.081e-07 -K-feldspar -7.51 -6.64 0.88 0.000e+00 0 0.000e+00 -K-mica -3.51 9.46 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 +Gibbsite 0.00 8.05 8.05 0.000e+000 8.081e-007 8.081e-007 +K-feldspar -7.51 -6.64 0.88 0.000e+000 0 0.000e+000 +K-mica -3.51 9.46 12.97 0.000e+000 0 0.000e+000 +Kaolinite -0.67 5.04 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 1.919e-07 1.919e-07 - K 1.000e-06 1.000e-06 - Si 3.000e-06 3.000e-06 + Al 1.919e-007 1.919e-007 + K 1.000e-006 1.000e-006 + Si 3.000e-006 3.000e-006 ----------------------------Description of solution---------------------------- @@ -1368,43 +1378,43 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.013e-06 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.576e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.013e-006 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.576e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.467e-17 + Electrical balance (eq) = -2.466e-017 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 7.879e-07 7.870e-07 -6.104 -6.104 -0.001 - H+ 1.274e-08 1.272e-08 -7.895 -7.896 -0.001 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 1.919e-07 - Al(OH)4- 1.905e-07 1.903e-07 -6.720 -6.721 -0.001 - Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 1.110e-10 1.109e-10 -9.955 -9.955 -0.001 - AlOH+2 1.808e-13 1.799e-13 -12.743 -12.745 -0.002 - Al+3 2.328e-16 2.304e-16 -15.633 -15.638 -0.005 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.520 -40.520 0.000 -K 1.000e-06 - K+ 1.000e-06 9.988e-07 -6.000 -6.001 -0.001 - KOH 2.723e-13 2.723e-13 -12.565 -12.565 0.000 -O(0) 9.161e-12 - O2 4.580e-12 4.580e-12 -11.339 -11.339 0.000 -Si 3.000e-06 - H4SiO4 2.966e-06 2.966e-06 -5.528 -5.528 0.000 - H3SiO4- 3.442e-08 3.438e-08 -7.463 -7.464 -0.001 - H2SiO4-2 1.847e-13 1.838e-13 -12.734 -12.736 -0.002 + OH- 7.879e-007 7.870e-007 -6.104 -6.104 -0.001 + H+ 1.274e-008 1.272e-008 -7.895 -7.896 -0.001 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 1.919e-007 + Al(OH)4- 1.905e-007 1.903e-007 -6.720 -6.721 -0.001 + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 + Al(OH)2+ 1.110e-010 1.109e-010 -9.955 -9.955 -0.001 + AlOH+2 1.808e-013 1.799e-013 -12.743 -12.745 -0.002 + Al+3 2.328e-016 2.304e-016 -15.633 -15.638 -0.005 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -40.520 -40.520 0.000 +K 1.000e-006 + K+ 1.000e-006 9.988e-007 -6.000 -6.001 -0.001 + KOH 2.723e-013 2.723e-013 -12.565 -12.565 0.000 +O(0) 9.161e-012 + O2 4.580e-012 4.580e-012 -11.339 -11.339 0.000 +Si 3.000e-006 + H4SiO4 2.966e-006 2.966e-006 -5.528 -5.528 0.000 + H3SiO4- 3.442e-008 3.438e-008 -7.463 -7.464 -0.001 + H2SiO4-2 1.847e-013 1.838e-013 -12.734 -12.736 -0.002 ------------------------------Saturation indices------------------------------- @@ -1431,7 +1441,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 8. - 2.000e-06 moles of the following reaction have been added: + 2.000e-006 moles of the following reaction have been added: Relative Reactant moles @@ -1450,63 +1460,63 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 1.633e-06 1.633e-06 -K-feldspar -6.04 -5.17 0.88 0.000e+00 0 0.000e+00 -K-mica -2.04 10.93 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 +Gibbsite -0.00 8.05 8.05 0.000e+000 1.633e-006 1.633e-006 +K-feldspar -6.04 -5.17 0.88 0.000e+000 0 0.000e+000 +K-mica -2.04 10.93 12.97 0.000e+000 0 0.000e+000 +Kaolinite -0.07 5.64 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 3.666e-07 3.666e-07 - K 2.000e-06 2.000e-06 - Si 6.000e-06 6.000e-06 + Al 3.666e-007 3.666e-007 + K 2.000e-006 2.000e-006 + Si 6.000e-006 6.000e-006 ----------------------------Description of solution---------------------------- pH = 8.178 Charge balance - pe = 10.600 Adjusted to redox equilibrium + pe = 10.425 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 2.007e-06 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.100e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 2.007e-006 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.100e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.552e-15 + Electrical balance (eq) = -3.119e-018 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.110124e+02 - Total O = 5.550623e+01 + Iterations = 12 + Total H = 1.110124e+002 + Total O = 5.550623e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.511e-06 1.508e-06 -5.821 -5.822 -0.001 - H+ 6.648e-09 6.637e-09 -8.177 -8.178 -0.001 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 3.666e-07 - Al(OH)4- 3.653e-07 3.647e-07 -6.437 -6.438 -0.001 - Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 5.794e-11 5.784e-11 -10.237 -10.238 -0.001 - AlOH+2 4.931e-14 4.898e-14 -13.307 -13.310 -0.003 - Al+3 3.322e-17 3.273e-17 -16.479 -16.485 -0.006 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.707 -40.707 0.000 -K 2.000e-06 - K+ 2.000e-06 1.997e-06 -5.699 -5.700 -0.001 - KOH 1.043e-12 1.043e-12 -11.982 -11.982 0.000 -O(0) 2.159e-11 - O2 1.080e-11 1.080e-11 -10.967 -10.967 0.000 -Si 6.000e-06 - H4SiO4 5.869e-06 5.869e-06 -5.231 -5.231 0.000 - H3SiO4- 1.306e-07 1.304e-07 -6.884 -6.885 -0.001 - H2SiO4-2 1.345e-12 1.336e-12 -11.871 -11.874 -0.003 + OH- 1.511e-006 1.508e-006 -5.821 -5.822 -0.001 + H+ 6.648e-009 6.637e-009 -8.177 -8.178 -0.001 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 3.666e-007 + Al(OH)4- 3.653e-007 3.647e-007 -6.437 -6.438 -0.001 + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 + Al(OH)2+ 5.794e-011 5.784e-011 -10.237 -10.238 -0.001 + AlOH+2 4.931e-014 4.898e-014 -13.307 -13.310 -0.003 + Al+3 3.322e-017 3.273e-017 -16.479 -16.485 -0.006 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -40.357 -40.357 0.000 +K 2.000e-006 + K+ 2.000e-006 1.997e-006 -5.699 -5.700 -0.001 + KOH 1.043e-012 1.043e-012 -11.982 -11.982 0.000 +O(0) 4.307e-012 + O2 2.154e-012 2.154e-012 -11.667 -11.667 0.000 +Si 6.000e-006 + H4SiO4 5.869e-006 5.869e-006 -5.231 -5.231 0.000 + H3SiO4- 1.306e-007 1.304e-007 -6.884 -6.885 -0.001 + H2SiO4-2 1.345e-012 1.336e-012 -11.871 -11.874 -0.003 ------------------------------Saturation indices------------------------------- @@ -1514,13 +1524,13 @@ Si 6.000e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.68 -5.23 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -37.56 -40.71 -3.15 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -37.21 -40.36 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -6.04 -5.17 0.88 KAlSi3O8 K-mica -2.04 10.93 12.97 KAl3Si3O10(OH)2 Kaolinite -0.07 5.64 5.71 Al2Si2O5(OH)4 - O2(g) -8.07 -10.97 -2.89 O2 + O2(g) -8.77 -11.67 -2.89 O2 Quartz -1.25 -5.23 -3.98 SiO2 SiO2(a) -2.52 -5.23 -2.71 SiO2 @@ -1533,7 +1543,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 8. - 4.000e-06 moles of the following reaction have been added: + 4.000e-006 moles of the following reaction have been added: Relative Reactant moles @@ -1552,63 +1562,63 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.11 7.94 8.05 0.000e+00 0 0.000e+00 -K-feldspar -5.11 -4.23 0.88 0.000e+00 0 0.000e+00 -K-mica -1.32 11.65 12.97 0.000e+00 0 0.000e+00 -Kaolinite 0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 +Gibbsite -0.11 7.94 8.05 0.000e+000 0 0.000e+000 +K-feldspar -5.11 -4.23 0.88 0.000e+000 0 0.000e+000 +K-mica -1.32 11.65 12.97 0.000e+000 0 0.000e+000 +Kaolinite 0.00 5.71 5.71 0.000e+000 1.712e-006 1.712e-006 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 5.761e-07 5.761e-07 - K 4.000e-06 4.000e-06 - Si 8.576e-06 8.576e-06 + Al 5.761e-007 5.761e-007 + K 4.000e-006 4.000e-006 + Si 8.576e-006 8.576e-006 ----------------------------Description of solution---------------------------- pH = 8.484 Charge balance - pe = 9.405 Adjusted to redox equilibrium + pe = 9.432 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 4.003e-06 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.728e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.003e-006 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.728e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.084e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Electrical balance (eq) = -4.993e-018 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 12 - Total H = 1.110124e+02 - Total O = 5.550623e+01 + Total H = 1.110124e+002 + Total O = 5.550623e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 3.059e-06 3.051e-06 -5.514 -5.516 -0.001 - H+ 3.288e-09 3.281e-09 -8.483 -8.484 -0.001 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 5.761e-07 - Al(OH)4- 5.751e-07 5.737e-07 -6.240 -6.241 -0.001 - Al(OH)3 9.987e-10 9.987e-10 -9.001 -9.001 0.000 - Al(OH)2+ 2.229e-11 2.224e-11 -10.652 -10.653 -0.001 - AlOH+2 9.396e-15 9.309e-15 -14.027 -14.031 -0.004 - Al+3 3.140e-18 3.074e-18 -17.503 -17.512 -0.009 -H(0) 2.356e-39 - H2 1.178e-39 1.178e-39 -38.929 -38.929 0.000 -K 4.000e-06 - K+ 4.000e-06 3.991e-06 -5.398 -5.399 -0.001 - KOH 4.218e-12 4.218e-12 -11.375 -11.375 0.000 -O(0) 6.008e-15 - O2 3.004e-15 3.004e-15 -14.522 -14.522 0.000 -Si 8.576e-06 - H4SiO4 8.206e-06 8.206e-06 -5.086 -5.086 0.000 - H3SiO4- 3.697e-07 3.688e-07 -6.432 -6.433 -0.001 - H2SiO4-2 7.719e-12 7.647e-12 -11.112 -11.116 -0.004 + OH- 3.059e-006 3.051e-006 -5.514 -5.516 -0.001 + H+ 3.288e-009 3.281e-009 -8.483 -8.484 -0.001 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 5.761e-007 + Al(OH)4- 5.751e-007 5.737e-007 -6.240 -6.241 -0.001 + Al(OH)3 9.987e-010 9.987e-010 -9.001 -9.001 0.000 + Al(OH)2+ 2.229e-011 2.224e-011 -10.652 -10.653 -0.001 + AlOH+2 9.396e-015 9.309e-015 -14.027 -14.031 -0.004 + Al+3 3.140e-018 3.074e-018 -17.503 -17.512 -0.009 +H(0) 2.082e-039 + H2 1.041e-039 1.041e-039 -38.983 -38.983 0.000 +K 4.000e-006 + K+ 4.000e-006 3.991e-006 -5.398 -5.399 -0.001 + KOH 4.218e-012 4.218e-012 -11.375 -11.375 0.000 +O(0) 7.695e-015 + O2 3.848e-015 3.848e-015 -14.415 -14.415 0.000 +Si 8.576e-006 + H4SiO4 8.206e-006 8.206e-006 -5.086 -5.086 0.000 + H3SiO4- 3.697e-007 3.688e-007 -6.432 -6.433 -0.001 + H2SiO4-2 7.719e-012 7.647e-012 -11.112 -11.116 -0.004 ------------------------------Saturation indices------------------------------- @@ -1617,12 +1627,12 @@ Si 8.576e-06 Al(OH)3(a) -2.86 7.94 10.80 Al(OH)3 Chalcedony -1.53 -5.09 -3.55 SiO2 Gibbsite -0.11 7.94 8.05 Al(OH)3 - H2(g) -35.78 -38.93 -3.15 H2 + H2(g) -35.83 -38.98 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -5.11 -4.23 0.88 KAlSi3O8 K-mica -1.32 11.65 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -11.63 -14.52 -2.89 O2 + O2(g) -11.52 -14.41 -2.89 O2 Quartz -1.11 -5.09 -3.98 SiO2 SiO2(a) -2.37 -5.09 -2.71 SiO2 @@ -1635,7 +1645,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 8. - 8.000e-06 moles of the following reaction have been added: + 8.000e-006 moles of the following reaction have been added: Relative Reactant moles @@ -1654,63 +1664,63 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.38 7.67 8.05 0.000e+00 0 0.000e+00 -K-feldspar -3.97 -3.10 0.88 0.000e+00 0 0.000e+00 -K-mica -0.73 12.24 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 +Gibbsite -0.38 7.67 8.05 0.000e+000 0 0.000e+000 +K-feldspar -3.97 -3.10 0.88 0.000e+000 0 0.000e+000 +K-mica -0.73 12.24 12.97 0.000e+000 0 0.000e+000 +Kaolinite 0.00 5.71 5.71 0.000e+000 3.695e-006 3.695e-006 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 6.110e-07 6.110e-07 - K 8.000e-06 8.000e-06 - Si 1.661e-05 1.661e-05 + Al 6.110e-007 6.110e-007 + K 8.000e-006 8.000e-006 + Si 1.661e-005 1.661e-005 ----------------------------Description of solution---------------------------- pH = 8.779 Charge balance - pe = 9.154 Adjusted to redox equilibrium + pe = 9.596 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 8.002e-06 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.833e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 8.002e-006 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 9.833e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.120e-18 + Electrical balance (eq) = -6.949e-016 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.110124e+02 - Total O = 5.550625e+01 + Iterations = 12 + Total H = 1.110124e+002 + Total O = 5.550625e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 6.035e-06 6.015e-06 -5.219 -5.221 -0.001 - H+ 1.670e-09 1.664e-09 -8.777 -8.779 -0.001 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 6.110e-07 - Al(OH)4- 6.105e-07 6.084e-07 -6.214 -6.216 -0.001 - Al(OH)3 5.373e-10 5.373e-10 -9.270 -9.270 0.000 - Al(OH)2+ 6.089e-12 6.069e-12 -11.215 -11.217 -0.001 - AlOH+2 1.306e-15 1.289e-15 -14.884 -14.890 -0.006 - Al+3 2.224e-19 2.159e-19 -18.653 -18.666 -0.013 -H(0) 1.931e-39 - H2 9.655e-40 9.655e-40 -39.015 -39.015 0.000 -K 8.000e-06 - K+ 8.000e-06 7.974e-06 -5.097 -5.098 -0.001 - KOH 1.661e-11 1.661e-11 -10.780 -10.780 0.000 -O(0) 8.944e-15 - O2 4.472e-15 4.472e-15 -14.349 -14.349 0.000 -Si 1.661e-05 - H4SiO4 1.525e-05 1.525e-05 -4.817 -4.817 0.000 - H3SiO4- 1.356e-06 1.352e-06 -5.868 -5.869 -0.001 - H2SiO4-2 5.598e-11 5.524e-11 -10.252 -10.258 -0.006 + OH- 6.035e-006 6.015e-006 -5.219 -5.221 -0.001 + H+ 1.670e-009 1.664e-009 -8.777 -8.779 -0.001 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 6.110e-007 + Al(OH)4- 6.105e-007 6.084e-007 -6.214 -6.216 -0.001 + Al(OH)3 5.373e-010 5.373e-010 -9.270 -9.270 0.000 + Al(OH)2+ 6.089e-012 6.069e-012 -11.215 -11.217 -0.001 + AlOH+2 1.306e-015 1.289e-015 -14.884 -14.890 -0.006 + Al+3 2.224e-019 2.159e-019 -18.653 -18.666 -0.013 +H(0) 2.522e-040 + H2 1.261e-040 1.261e-040 -39.899 -39.899 0.000 +K 8.000e-006 + K+ 8.000e-006 7.974e-006 -5.097 -5.098 -0.001 + KOH 1.661e-011 1.661e-011 -10.780 -10.780 0.000 +O(0) 5.243e-013 + O2 2.622e-013 2.622e-013 -12.581 -12.581 0.000 +Si 1.661e-005 + H4SiO4 1.525e-005 1.525e-005 -4.817 -4.817 0.000 + H3SiO4- 1.356e-006 1.352e-006 -5.868 -5.869 -0.001 + H2SiO4-2 5.598e-011 5.524e-011 -10.252 -10.258 -0.006 ------------------------------Saturation indices------------------------------- @@ -1719,12 +1729,12 @@ Si 1.661e-05 Al(OH)3(a) -3.13 7.67 10.80 Al(OH)3 Chalcedony -1.27 -4.82 -3.55 SiO2 Gibbsite -0.38 7.67 8.05 Al(OH)3 - H2(g) -35.87 -39.02 -3.15 H2 + H2(g) -36.75 -39.90 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -3.97 -3.10 0.88 KAlSi3O8 K-mica -0.73 12.24 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -11.46 -14.35 -2.89 O2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -9.69 -12.58 -2.89 O2 Quartz -0.84 -4.82 -3.98 SiO2 SiO2(a) -2.10 -4.82 -2.71 SiO2 @@ -1737,7 +1747,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 8. - 1.600e-05 moles of the following reaction have been added: + 1.600e-005 moles of the following reaction have been added: Relative Reactant moles @@ -1756,18 +1766,18 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.64 7.41 8.05 0.000e+00 0 0.000e+00 -K-feldspar -2.89 -2.01 0.88 0.000e+00 0 0.000e+00 -K-mica -0.17 12.80 12.97 0.000e+00 0 0.000e+00 -Kaolinite 0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06 +Gibbsite -0.64 7.41 8.05 0.000e+000 0 0.000e+000 +K-feldspar -2.89 -2.01 0.88 0.000e+000 0 0.000e+000 +K-mica -0.17 12.80 12.97 0.000e+000 0 0.000e+000 +Kaolinite 0.00 5.71 5.71 0.000e+000 7.701e-006 7.701e-006 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 5.987e-07 5.987e-07 - K 1.600e-05 1.600e-05 - Si 3.260e-05 3.260e-05 + Al 5.987e-007 5.987e-007 + K 1.600e-005 1.600e-005 + Si 3.260e-005 3.260e-005 ----------------------------Description of solution---------------------------- @@ -1776,43 +1786,43 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06 Specific Conductance (uS/cm, 25 oC) = 3 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.600e-05 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.780e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.600e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.780e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.394e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 14 - Total H = 1.110124e+02 - Total O = 5.550628e+01 + Electrical balance (eq) = -8.661e-016 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.110124e+002 + Total O = 5.550628e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.089e-05 1.084e-05 -4.963 -4.965 -0.002 - H+ 9.275e-10 9.232e-10 -9.033 -9.035 -0.002 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 5.987e-07 - Al(OH)4- 5.984e-07 5.956e-07 -6.223 -6.225 -0.002 - Al(OH)3 2.918e-10 2.918e-10 -9.535 -9.535 0.000 - Al(OH)2+ 1.837e-12 1.828e-12 -11.736 -11.738 -0.002 - AlOH+2 2.194e-16 2.153e-16 -15.659 -15.667 -0.008 - Al+3 2.087e-20 2.001e-20 -19.681 -19.699 -0.018 -H(0) 3.011e-39 - H2 1.505e-39 1.505e-39 -38.822 -38.822 0.000 -K 1.600e-05 - K+ 1.600e-05 1.593e-05 -4.796 -4.798 -0.002 - KOH 5.981e-11 5.981e-11 -10.223 -10.223 0.000 -O(0) 3.679e-15 - O2 1.840e-15 1.840e-15 -14.735 -14.735 0.000 -Si 3.260e-05 - H4SiO4 2.809e-05 2.809e-05 -4.551 -4.551 0.000 - H3SiO4- 4.508e-06 4.487e-06 -5.346 -5.348 -0.002 - H2SiO4-2 3.368e-10 3.306e-10 -9.473 -9.481 -0.008 + OH- 1.089e-005 1.084e-005 -4.963 -4.965 -0.002 + H+ 9.275e-010 9.232e-010 -9.033 -9.035 -0.002 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 5.987e-007 + Al(OH)4- 5.984e-007 5.956e-007 -6.223 -6.225 -0.002 + Al(OH)3 2.918e-010 2.918e-010 -9.535 -9.535 0.000 + Al(OH)2+ 1.837e-012 1.828e-012 -11.736 -11.738 -0.002 + AlOH+2 2.194e-016 2.153e-016 -15.659 -15.667 -0.008 + Al+3 2.087e-020 2.001e-020 -19.681 -19.699 -0.018 +H(0) 3.011e-039 + H2 1.505e-039 1.505e-039 -38.822 -38.822 0.000 +K 1.600e-005 + K+ 1.600e-005 1.593e-005 -4.796 -4.798 -0.002 + KOH 5.981e-011 5.981e-011 -10.223 -10.223 0.000 +O(0) 3.679e-015 + O2 1.840e-015 1.840e-015 -14.735 -14.735 0.000 +Si 3.260e-005 + H4SiO4 2.809e-005 2.809e-005 -4.551 -4.551 0.000 + H3SiO4- 4.508e-006 4.487e-006 -5.346 -5.348 -0.002 + H2SiO4-2 3.368e-010 3.306e-010 -9.473 -9.481 -0.008 ------------------------------Saturation indices------------------------------- @@ -1839,7 +1849,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 8. - 3.200e-05 moles of the following reaction have been added: + 3.200e-005 moles of the following reaction have been added: Relative Reactant moles @@ -1858,63 +1868,63 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.93 7.12 8.05 0.000e+00 0 0.000e+00 -K-feldspar -2.14 -1.26 0.88 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 1.020e-05 1.020e-05 -Kaolinite -0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07 +Gibbsite -0.93 7.12 8.05 0.000e+000 0 0.000e+000 +K-feldspar -2.14 -1.26 0.88 0.000e+000 0 0.000e+000 +K-mica -0.00 12.97 12.97 0.000e+000 1.020e-005 1.020e-005 +Kaolinite -0.00 5.71 5.71 0.000e+000 5.270e-007 5.270e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 3.349e-07 3.349e-07 - K 2.180e-05 2.180e-05 - Si 6.434e-05 6.433e-05 + Al 3.349e-007 3.349e-007 + K 2.180e-005 2.180e-005 + Si 6.434e-005 6.433e-005 ----------------------------Description of solution---------------------------- pH = 9.072 Charge balance - pe = 9.300 Adjusted to redox equilibrium + pe = 8.839 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 3 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 2.180e-05 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.280e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 2.180e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.280e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 4.726e-14 + Electrical balance (eq) = 3.312e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 - Total H = 1.110124e+02 - Total O = 5.550635e+01 + Total H = 1.110124e+002 + Total O = 5.550635e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.188e-05 1.182e-05 -4.925 -4.928 -0.002 - H+ 8.519e-10 8.473e-10 -9.070 -9.072 -0.002 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 3.349e-07 - Al(OH)4- 3.348e-07 3.330e-07 -6.475 -6.478 -0.002 - Al(OH)3 1.497e-10 1.497e-10 -9.825 -9.825 0.000 - Al(OH)2+ 8.654e-13 8.607e-13 -12.063 -12.065 -0.002 - AlOH+2 9.510e-17 9.305e-17 -16.022 -16.031 -0.009 - Al+3 8.332e-21 7.937e-21 -20.079 -20.100 -0.021 -H(0) 2.557e-40 - H2 1.278e-40 1.278e-40 -39.893 -39.893 0.000 -K 2.180e-05 - K+ 2.180e-05 2.168e-05 -4.662 -4.664 -0.002 - KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000 -O(0) 5.102e-13 - O2 2.551e-13 2.551e-13 -12.593 -12.593 0.000 -Si 6.434e-05 - H4SiO4 5.475e-05 5.475e-05 -4.262 -4.262 0.000 - H3SiO4- 9.581e-06 9.529e-06 -5.019 -5.021 -0.002 - H2SiO4-2 7.819e-10 7.650e-10 -9.107 -9.116 -0.009 + OH- 1.188e-005 1.182e-005 -4.925 -4.928 -0.002 + H+ 8.519e-010 8.473e-010 -9.070 -9.072 -0.002 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 3.349e-007 + Al(OH)4- 3.348e-007 3.330e-007 -6.475 -6.478 -0.002 + Al(OH)3 1.497e-010 1.497e-010 -9.825 -9.825 0.000 + Al(OH)2+ 8.654e-013 8.607e-013 -12.063 -12.065 -0.002 + AlOH+2 9.510e-017 9.305e-017 -16.022 -16.031 -0.009 + Al+3 8.332e-021 7.937e-021 -20.079 -20.100 -0.021 +H(0) 2.129e-039 + H2 1.064e-039 1.064e-039 -38.973 -38.973 0.000 +K 2.180e-005 + K+ 2.180e-005 2.168e-005 -4.662 -4.664 -0.002 + KOH 8.871e-011 8.872e-011 -10.052 -10.052 0.000 +O(0) 7.360e-015 + O2 3.680e-015 3.680e-015 -14.434 -14.434 0.000 +Si 6.434e-005 + H4SiO4 5.475e-005 5.475e-005 -4.262 -4.262 0.000 + H3SiO4- 9.581e-006 9.529e-006 -5.019 -5.021 -0.002 + H2SiO4-2 7.819e-010 7.650e-010 -9.107 -9.116 -0.009 ------------------------------Saturation indices------------------------------- @@ -1923,12 +1933,12 @@ Si 6.434e-05 Al(OH)3(a) -3.68 7.12 10.80 Al(OH)3 Chalcedony -0.71 -4.26 -3.55 SiO2 Gibbsite -0.93 7.12 8.05 Al(OH)3 - H2(g) -36.74 -39.89 -3.15 H2 + H2(g) -35.82 -38.97 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -2.14 -1.26 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -9.70 -12.59 -2.89 O2 + O2(g) -11.54 -14.43 -2.89 O2 Quartz -0.28 -4.26 -3.98 SiO2 SiO2(a) -1.55 -4.26 -2.71 SiO2 @@ -1941,7 +1951,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 8. - 6.400e-05 moles of the following reaction have been added: + 6.400e-005 moles of the following reaction have been added: Relative Reactant moles @@ -1960,63 +1970,63 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -1.35 6.69 8.05 0.000e+00 0 0.000e+00 -K-feldspar -1.29 -0.42 0.88 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05 -Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 +Gibbsite -1.35 6.69 8.05 0.000e+000 0 0.000e+000 +K-feldspar -1.29 -0.42 0.88 0.000e+000 0 0.000e+000 +K-mica 0.00 12.97 12.97 0.000e+000 2.127e-005 2.127e-005 +Kaolinite -0.30 5.41 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 1.812e-07 1.812e-07 - K 4.273e-05 4.273e-05 - Si 1.282e-04 1.282e-04 + Al 1.812e-007 1.812e-007 + K 4.273e-005 4.273e-005 + Si 1.282e-004 1.282e-004 ----------------------------Description of solution---------------------------- pH = 9.225 Charge balance - pe = 8.804 Adjusted to redox equilibrium + pe = 8.692 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 6 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 4.273e-05 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.327e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 4.273e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.327e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.256e-18 + Electrical balance (eq) = -3.283e-018 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.110124e+02 - Total O = 5.550647e+01 + Iterations = 16 + Total H = 1.110124e+002 + Total O = 5.550647e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.694e-05 1.681e-05 -4.771 -4.774 -0.003 - H+ 5.999e-10 5.954e-10 -9.222 -9.225 -0.003 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 1.812e-07 - Al(OH)4- 1.812e-07 1.798e-07 -6.742 -6.745 -0.003 - Al(OH)3 5.680e-11 5.680e-11 -10.246 -10.246 0.000 - Al(OH)2+ 2.313e-13 2.295e-13 -12.636 -12.639 -0.003 - AlOH+2 1.797e-17 1.744e-17 -16.745 -16.759 -0.013 - Al+3 1.118e-21 1.045e-21 -20.951 -20.981 -0.029 -H(0) 1.238e-39 - H2 6.191e-40 6.191e-40 -39.208 -39.208 0.000 -K 4.273e-05 - K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 - KOH 2.469e-10 2.469e-10 -9.607 -9.607 0.000 -O(0) 2.175e-14 - O2 1.087e-14 1.087e-14 -13.964 -13.964 0.000 -Si 1.282e-04 - H4SiO4 1.026e-04 1.026e-04 -3.989 -3.989 0.000 - H3SiO4- 2.560e-05 2.540e-05 -4.592 -4.595 -0.003 - H2SiO4-2 2.992e-09 2.902e-09 -8.524 -8.537 -0.013 + OH- 1.694e-005 1.681e-005 -4.771 -4.774 -0.003 + H+ 5.999e-010 5.954e-010 -9.222 -9.225 -0.003 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 1.812e-007 + Al(OH)4- 1.812e-007 1.798e-007 -6.742 -6.745 -0.003 + Al(OH)3 5.680e-011 5.680e-011 -10.246 -10.246 0.000 + Al(OH)2+ 2.313e-013 2.295e-013 -12.636 -12.639 -0.003 + AlOH+2 1.797e-017 1.744e-017 -16.745 -16.759 -0.013 + Al+3 1.118e-021 1.045e-021 -20.951 -20.981 -0.029 +H(0) 2.077e-039 + H2 1.039e-039 1.039e-039 -38.984 -38.984 0.000 +K 4.273e-005 + K+ 4.273e-005 4.240e-005 -4.369 -4.373 -0.003 + KOH 2.469e-010 2.469e-010 -9.607 -9.607 0.000 +O(0) 7.728e-015 + O2 3.864e-015 3.864e-015 -14.413 -14.413 0.000 +Si 1.282e-004 + H4SiO4 1.026e-004 1.026e-004 -3.989 -3.989 0.000 + H3SiO4- 2.560e-005 2.540e-005 -4.592 -4.595 -0.003 + H2SiO4-2 2.992e-009 2.902e-009 -8.524 -8.537 -0.013 ------------------------------Saturation indices------------------------------- @@ -2025,12 +2035,12 @@ Si 1.282e-04 Al(OH)3(a) -4.11 6.69 10.80 Al(OH)3 Chalcedony -0.44 -3.99 -3.55 SiO2 Gibbsite -1.35 6.69 8.05 Al(OH)3 - H2(g) -36.06 -39.21 -3.15 H2 + H2(g) -35.83 -38.98 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -1.29 -0.42 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.30 5.41 5.71 Al2Si2O5(OH)4 - O2(g) -11.07 -13.96 -2.89 O2 + O2(g) -11.52 -14.41 -2.89 O2 Quartz -0.01 -3.99 -3.98 SiO2 SiO2(a) -1.28 -3.99 -2.71 SiO2 @@ -2043,7 +2053,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 8. - 1.000e-04 moles of the following reaction have been added: + 1.000e-004 moles of the following reaction have been added: Relative Reactant moles @@ -2062,18 +2072,18 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -1.62 6.43 8.05 0.000e+00 0 0.000e+00 -K-feldspar -0.76 0.11 0.88 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 3.329e-05 3.329e-05 -Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 +Gibbsite -1.62 6.43 8.05 0.000e+000 0 0.000e+000 +K-feldspar -0.76 0.11 0.88 0.000e+000 0 0.000e+000 +K-mica -0.00 12.97 12.97 0.000e+000 3.329e-005 3.329e-005 +Kaolinite -0.48 5.23 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 1.179e-07 1.179e-07 - K 6.671e-05 6.671e-05 - Si 2.001e-04 2.001e-04 + Al 1.179e-007 1.179e-007 + K 6.671e-005 6.671e-005 + Si 2.001e-004 2.001e-004 ----------------------------Description of solution---------------------------- @@ -2082,43 +2092,43 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 Specific Conductance (uS/cm, 25 oC) = 8 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 6.671e-05 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.706e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 6.671e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 6.706e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.607e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 - Total H = 1.110124e+02 - Total O = 5.550662e+01 + Electrical balance (eq) = 1.403e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 15 + Total H = 1.110124e+002 + Total O = 5.550662e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.038e-05 2.019e-05 -4.691 -4.695 -0.004 - H+ 5.006e-10 4.959e-10 -9.301 -9.305 -0.004 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 1.179e-07 - Al(OH)4- 1.179e-07 1.167e-07 -6.929 -6.933 -0.004 - Al(OH)3 3.072e-11 3.072e-11 -10.513 -10.513 0.000 - Al(OH)2+ 1.044e-13 1.034e-13 -12.981 -12.985 -0.004 - AlOH+2 6.796e-18 6.543e-18 -17.168 -17.184 -0.016 - Al+3 3.554e-22 3.267e-22 -21.449 -21.486 -0.037 -H(0) 2.523e-39 - H2 1.261e-39 1.261e-39 -38.899 -38.899 0.000 -K 6.671e-05 - K+ 6.671e-05 6.608e-05 -4.176 -4.180 -0.004 - KOH 4.620e-10 4.620e-10 -9.335 -9.335 0.000 -O(0) 5.240e-15 - O2 2.620e-15 2.620e-15 -14.582 -14.582 0.000 -Si 2.001e-04 - H4SiO4 1.539e-04 1.539e-04 -3.813 -3.813 0.000 - H3SiO4- 4.620e-05 4.576e-05 -4.335 -4.339 -0.004 - H2SiO4-2 6.519e-09 6.277e-09 -8.186 -8.202 -0.016 + OH- 2.038e-005 2.019e-005 -4.691 -4.695 -0.004 + H+ 5.006e-010 4.959e-010 -9.301 -9.305 -0.004 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 1.179e-007 + Al(OH)4- 1.179e-007 1.167e-007 -6.929 -6.933 -0.004 + Al(OH)3 3.072e-011 3.072e-011 -10.513 -10.513 0.000 + Al(OH)2+ 1.044e-013 1.034e-013 -12.981 -12.985 -0.004 + AlOH+2 6.796e-018 6.543e-018 -17.168 -17.184 -0.016 + Al+3 3.554e-022 3.267e-022 -21.449 -21.486 -0.037 +H(0) 2.523e-039 + H2 1.261e-039 1.261e-039 -38.899 -38.899 0.000 +K 6.671e-005 + K+ 6.671e-005 6.608e-005 -4.176 -4.180 -0.004 + KOH 4.620e-010 4.620e-010 -9.335 -9.335 0.000 +O(0) 5.239e-015 + O2 2.620e-015 2.620e-015 -14.582 -14.582 0.000 +Si 2.001e-004 + H4SiO4 1.539e-004 1.539e-004 -3.813 -3.813 0.000 + H3SiO4- 4.620e-005 4.576e-005 -4.335 -4.339 -0.004 + H2SiO4-2 6.519e-009 6.277e-009 -8.186 -8.202 -0.016 ------------------------------Saturation indices------------------------------- @@ -2130,7 +2140,7 @@ Si 2.001e-04 H2(g) -35.75 -38.90 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -0.76 0.11 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4 O2(g) -11.69 -14.58 -2.89 O2 Quartz 0.17 -3.81 -3.98 SiO2 @@ -2145,7 +2155,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 8. - 2.000e-04 moles of the following reaction have been added: + 2.000e-004 moles of the following reaction have been added: Relative Reactant moles @@ -2164,63 +2174,63 @@ Reaction 1. Irreversible reaction defined in simulation 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-feldspar -0.00 0.87 0.88 0.000e+00 9.120e-06 9.120e-06 -K-mica -0.00 12.97 12.97 0.000e+00 6.361e-05 6.361e-05 -Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 +Gibbsite -2.00 6.05 8.05 0.000e+000 0 0.000e+000 +K-feldspar 0.00 0.88 0.88 0.000e+000 9.120e-006 9.120e-006 +K-mica -0.00 12.97 12.97 0.000e+000 6.361e-005 6.361e-005 +Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 5.990e-08 5.989e-08 - K 1.273e-04 1.273e-04 - Si 3.818e-04 3.818e-04 + Al 5.990e-008 5.989e-008 + K 1.273e-004 1.273e-004 + Si 3.818e-004 3.818e-004 ----------------------------Description of solution---------------------------- pH = 9.389 Charge balance - pe = 8.961 Adjusted to redox equilibrium + pe = 8.818 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 14 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.273e-04 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.275e-04 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.273e-004 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.275e-004 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 9.843e-15 + Electrical balance (eq) = 2.191e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 15 - Total H = 1.110123e+02 - Total O = 5.550698e+01 + Iterations = 16 + Total H = 1.110123e+002 + Total O = 5.550698e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.486e-05 2.453e-05 -4.605 -4.610 -0.006 - H+ 4.133e-10 4.080e-10 -9.384 -9.389 -0.006 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 5.990e-08 - Al(OH)4- 5.988e-08 5.911e-08 -7.223 -7.228 -0.006 - Al(OH)3 1.280e-11 1.280e-11 -10.893 -10.893 0.000 - Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006 - AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023 - Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050 -H(0) 2.822e-40 - H2 1.411e-40 1.411e-40 -39.850 -39.850 0.000 -K 1.273e-04 - K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 - KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000 -O(0) 4.187e-13 - O2 2.093e-13 2.094e-13 -12.679 -12.679 0.000 -Si 3.818e-04 - H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 - H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006 - H2SiO4-2 1.774e-08 1.684e-08 -7.751 -7.774 -0.023 + OH- 2.486e-005 2.453e-005 -4.605 -4.610 -0.006 + H+ 4.133e-010 4.080e-010 -9.384 -9.389 -0.006 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 5.990e-008 + Al(OH)4- 5.988e-008 5.911e-008 -7.223 -7.228 -0.006 + Al(OH)3 1.280e-011 1.280e-011 -10.893 -10.893 0.000 + Al(OH)2+ 3.590e-014 3.544e-014 -13.445 -13.451 -0.006 + AlOH+2 1.944e-018 1.845e-018 -17.711 -17.734 -0.023 + Al+3 8.505e-023 7.579e-023 -22.070 -22.120 -0.050 +H(0) 5.454e-040 + H2 2.727e-040 2.727e-040 -39.564 -39.564 0.000 +K 1.273e-004 + K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 + KOH 1.067e-009 1.067e-009 -8.972 -8.972 0.000 +O(0) 1.121e-013 + O2 5.606e-014 5.606e-014 -13.251 -13.251 0.000 +Si 3.818e-004 + H4SiO4 2.795e-004 2.795e-004 -3.554 -3.554 0.000 + H3SiO4- 1.023e-004 1.010e-004 -3.990 -3.996 -0.006 + H2SiO4-2 1.774e-008 1.684e-008 -7.751 -7.774 -0.023 ------------------------------Saturation indices------------------------------- @@ -2229,12 +2239,12 @@ Si 3.818e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony -0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -36.70 -39.85 -3.15 H2 + H2(g) -36.41 -39.56 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - K-feldspar -0.00 0.87 0.88 KAlSi3O8 + K-feldspar 0.00 0.88 0.88 KAlSi3O8 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -9.79 -12.68 -2.89 O2 + O2(g) -10.36 -13.25 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -2306,7 +2316,7 @@ Reading input data for simulation 9. 1530 PUT(TOTAL_TIME, i, 1) 1540 PUT(LA("K+")-LA("H+"), i, 2) 1550 PUT(LA("H4SiO4"), i, 3) - 1560 RETURN + 1560 RETURN end USER_PRINT 10 DATA "A: Gibbsite ", "B: Gibbsite -> Kaolinite ", "C: Gibbsite -> Kaolinite ", "D: Kaolinite -> K-mica ", "E: Kaolinite -> K-mica ", "F: K-mica -> K-feldspar" @@ -2321,8 +2331,11 @@ Reading input data for simulation 9. file ex6C.sel reset false USER_PUNCH - heading pH+log[K] log[H4SiO4] + headings pH+log[K] log[H4SiO4] 10 PUNCH LA("K+")-LA("H+") LA("H4SiO4") + USER_GRAPH + -headings 6C--Kinetics + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 2, symbol = None END ----- TITLE @@ -2346,9 +2359,9 @@ Initial solution 1. Elements Molality Moles - Al 1.000e-13 1.000e-13 - K 1.000e-13 1.000e-13 - Si 3.000e-13 3.000e-13 + Al 1.000e-013 1.000e-013 + K 1.000e-013 1.000e-013 + Si 3.000e-013 3.000e-013 ----------------------------Description of solution---------------------------- @@ -2357,43 +2370,43 @@ Initial solution 1. Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.001e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.086e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.001e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.086e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.001e-07 1.001e-07 -6.999 -7.000 -0.000 - H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 1.000e-13 - Al(OH)4- 9.178e-14 9.175e-14 -13.037 -13.037 -0.000 - Al(OH)3 4.868e-15 4.868e-15 -14.313 -14.313 0.000 - Al(OH)2+ 3.305e-15 3.304e-15 -14.481 -14.481 -0.000 - AlOH+2 4.222e-17 4.215e-17 -16.375 -16.375 -0.001 - Al+3 4.258e-19 4.244e-19 -18.371 -18.372 -0.001 -H(0) 1.416e-25 - H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 -K 1.000e-13 - K+ 1.000e-13 9.996e-14 -13.000 -13.000 -0.000 - KOH 3.466e-21 3.466e-21 -20.460 -20.460 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 -Si 3.000e-13 - H4SiO4 2.996e-13 2.996e-13 -12.524 -12.524 0.000 - H3SiO4- 4.419e-16 4.417e-16 -15.355 -15.355 -0.000 - H2SiO4-2 3.009e-22 3.005e-22 -21.522 -21.522 -0.001 + OH- 1.001e-007 1.001e-007 -6.999 -7.000 -0.000 + H+ 1.000e-007 1.000e-007 -7.000 -7.000 -0.000 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 1.000e-013 + Al(OH)4- 9.178e-014 9.175e-014 -13.037 -13.037 -0.000 + Al(OH)3 4.868e-015 4.868e-015 -14.313 -14.313 0.000 + Al(OH)2+ 3.305e-015 3.304e-015 -14.481 -14.481 -0.000 + AlOH+2 4.222e-017 4.215e-017 -16.375 -16.375 -0.001 + Al+3 4.258e-019 4.244e-019 -18.371 -18.372 -0.001 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 +K 1.000e-013 + K+ 1.000e-013 9.996e-014 -13.000 -13.000 -0.000 + KOH 3.466e-021 3.466e-021 -20.460 -20.460 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 +Si 3.000e-013 + H4SiO4 2.996e-013 2.996e-013 -12.524 -12.524 0.000 + H3SiO4- 4.419e-016 4.417e-016 -15.355 -15.355 -0.000 + H2SiO4-2 3.009e-022 3.005e-022 -21.522 -21.522 -0.001 ------------------------------Saturation indices------------------------------- @@ -2428,7 +2441,7 @@ Kinetics 1. Kinetics defined in simulation 9. Rate name Delta Moles Total Moles Reactant Coefficient - K-feldspar -1.266e-09 1.940e+00 K-feldspar 1 + K-feldspar -1.266e-009 1.940e+000 K-feldspar 1 ----------------------------------User print----------------------------------- @@ -2441,17 +2454,17 @@ Kinetics 1. Kinetics defined in simulation 9. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -1.32 6.73 8.05 0.000e+00 0 0.000e+00 -K-mica -19.94 -6.97 12.97 0.000e+00 0 0.000e+00 -Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 +Gibbsite -1.32 6.73 8.05 0.000e+000 0 0.000e+000 +K-mica -19.94 -6.97 12.97 0.000e+000 0 0.000e+000 +Kaolinite -9.09 -3.38 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 1.266e-09 1.266e-09 - K 1.266e-09 1.266e-09 - Si 3.797e-09 3.797e-09 + Al 1.266e-009 1.266e-009 + K 1.266e-009 1.266e-009 + Si 3.797e-009 3.797e-009 ----------------------------Description of solution---------------------------- @@ -2460,43 +2473,43 @@ Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.013e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.171e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.013e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.171e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 34 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.002e-07 1.002e-07 -6.999 -6.999 -0.000 - H+ 9.997e-08 9.993e-08 -7.000 -7.000 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 1.266e-09 - Al(OH)4- 1.162e-09 1.161e-09 -8.935 -8.935 -0.000 - Al(OH)3 6.157e-11 6.157e-11 -10.211 -10.211 0.000 - Al(OH)2+ 4.178e-11 4.176e-11 -10.379 -10.379 -0.000 - AlOH+2 5.332e-13 5.324e-13 -12.273 -12.274 -0.001 - Al+3 5.375e-15 5.356e-15 -14.270 -14.271 -0.001 -H(0) 1.016e-39 - H2 5.080e-40 5.080e-40 -39.294 -39.294 0.000 -K 1.266e-09 - K+ 1.266e-09 1.265e-09 -8.898 -8.898 -0.000 - KOH 4.390e-17 4.390e-17 -16.358 -16.358 0.000 -O(0) 3.230e-14 - O2 1.615e-14 1.615e-14 -13.792 -13.792 0.000 -Si 3.797e-09 - H4SiO4 3.791e-09 3.791e-09 -8.421 -8.421 0.000 - H3SiO4- 5.596e-12 5.594e-12 -11.252 -11.252 -0.000 - H2SiO4-2 3.814e-18 3.808e-18 -17.419 -17.419 -0.001 + OH- 1.002e-007 1.002e-007 -6.999 -6.999 -0.000 + H+ 9.997e-008 9.993e-008 -7.000 -7.000 -0.000 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 1.266e-009 + Al(OH)4- 1.162e-009 1.161e-009 -8.935 -8.935 -0.000 + Al(OH)3 6.157e-011 6.157e-011 -10.211 -10.211 0.000 + Al(OH)2+ 4.178e-011 4.176e-011 -10.379 -10.379 -0.000 + AlOH+2 5.332e-013 5.324e-013 -12.273 -12.274 -0.001 + Al+3 5.375e-015 5.356e-015 -14.270 -14.271 -0.001 +H(0) 1.016e-039 + H2 5.080e-040 5.080e-040 -39.294 -39.294 0.000 +K 1.266e-009 + K+ 1.266e-009 1.265e-009 -8.898 -8.898 -0.000 + KOH 4.390e-017 4.390e-017 -16.358 -16.358 0.000 +O(0) 3.230e-014 + O2 1.615e-014 1.615e-014 -13.792 -13.792 0.000 +Si 3.797e-009 + H4SiO4 3.791e-009 3.791e-009 -8.421 -8.421 0.000 + H3SiO4- 5.596e-012 5.594e-012 -11.252 -11.252 -0.000 + H2SiO4-2 3.814e-018 3.808e-018 -17.419 -17.419 -0.001 ------------------------------Saturation indices------------------------------- @@ -2527,7 +2540,7 @@ Kinetics 1. Kinetics defined in simulation 9. Rate name Delta Moles Total Moles Reactant Coefficient - K-feldspar -1.266e-08 1.940e+00 K-feldspar 1 + K-feldspar -1.266e-008 1.940e+000 K-feldspar 1 ----------------------------------User print----------------------------------- @@ -2540,17 +2553,17 @@ Kinetics 1. Kinetics defined in simulation 9. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.28 7.77 8.05 0.000e+00 0 0.000e+00 -K-mica -12.66 0.31 12.97 0.000e+00 0 0.000e+00 -Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 +Gibbsite -0.28 7.77 8.05 0.000e+000 0 0.000e+000 +K-mica -12.66 0.31 12.97 0.000e+000 0 0.000e+000 +Kaolinite -4.93 0.78 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 1.392e-08 1.392e-08 - K 1.392e-08 1.392e-08 - Si 4.176e-08 4.176e-08 + Al 1.392e-008 1.392e-008 + K 1.392e-008 1.392e-008 + Si 4.176e-008 4.176e-008 ----------------------------Description of solution---------------------------- @@ -2559,43 +2572,43 @@ Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.137e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.579e-08 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.137e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.579e-008 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 9 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.009e-07 1.009e-07 -6.996 -6.996 -0.000 - H+ 9.928e-08 9.924e-08 -7.003 -7.003 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 1.392e-08 - Al(OH)4- 1.279e-08 1.278e-08 -7.893 -7.893 -0.000 - Al(OH)3 6.731e-10 6.731e-10 -9.172 -9.172 0.000 - Al(OH)2+ 4.535e-10 4.533e-10 -9.343 -9.344 -0.000 - AlOH+2 5.749e-12 5.740e-12 -11.240 -11.241 -0.001 - Al+3 5.755e-14 5.734e-14 -13.240 -13.242 -0.002 -H(0) 9.530e-40 - H2 4.765e-40 4.765e-40 -39.322 -39.322 0.000 -K 1.392e-08 - K+ 1.392e-08 1.392e-08 -7.856 -7.856 -0.000 - KOH 4.862e-16 4.862e-16 -15.313 -15.313 0.000 -O(0) 3.672e-14 - O2 1.836e-14 1.836e-14 -13.736 -13.736 0.000 -Si 4.176e-08 - H4SiO4 4.170e-08 4.170e-08 -7.380 -7.380 0.000 - H3SiO4- 6.199e-11 6.196e-11 -10.208 -10.208 -0.000 - H2SiO4-2 4.254e-17 4.247e-17 -16.371 -16.372 -0.001 + OH- 1.009e-007 1.009e-007 -6.996 -6.996 -0.000 + H+ 9.928e-008 9.924e-008 -7.003 -7.003 -0.000 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 1.392e-008 + Al(OH)4- 1.279e-008 1.278e-008 -7.893 -7.893 -0.000 + Al(OH)3 6.731e-010 6.731e-010 -9.172 -9.172 0.000 + Al(OH)2+ 4.535e-010 4.533e-010 -9.343 -9.344 -0.000 + AlOH+2 5.749e-012 5.740e-012 -11.240 -11.241 -0.001 + Al+3 5.755e-014 5.734e-014 -13.240 -13.242 -0.002 +H(0) 9.530e-040 + H2 4.765e-040 4.765e-040 -39.322 -39.322 0.000 +K 1.392e-008 + K+ 1.392e-008 1.392e-008 -7.856 -7.856 -0.000 + KOH 4.862e-016 4.862e-016 -15.313 -15.313 0.000 +O(0) 3.672e-014 + O2 1.836e-014 1.836e-014 -13.736 -13.736 0.000 +Si 4.176e-008 + H4SiO4 4.170e-008 4.170e-008 -7.380 -7.380 0.000 + H3SiO4- 6.199e-011 6.196e-011 -10.208 -10.208 -0.000 + H2SiO4-2 4.254e-017 4.247e-017 -16.371 -16.372 -0.001 ------------------------------Saturation indices------------------------------- @@ -2626,31 +2639,31 @@ Kinetics 1. Kinetics defined in simulation 9. Rate name Delta Moles Total Moles Reactant Coefficient - K-feldspar -1.266e-07 1.940e+00 K-feldspar 1 + K-feldspar -1.266e-007 1.940e+000 K-feldspar 1 ----------------------------------User print----------------------------------- Transition Time K-feldspar LA(K/H) LA(H4SiO4) reacted (moles) -A: Gibbsite 1100 1.4048e-07 3.5755e-01 -6.3763e+00 +A: Gibbsite 1100 1.4048e-007 3.5755e-001 -6.3763e+000 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 9.936e-08 9.936e-08 -K-mica -7.59 5.38 12.97 0.000e+00 0 0.000e+00 -Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 +Gibbsite -0.00 8.05 8.05 0.000e+000 9.936e-008 9.936e-008 +K-mica -7.59 5.38 12.97 0.000e+000 0 0.000e+000 +Kaolinite -2.36 3.35 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 4.111e-08 4.111e-08 - K 1.405e-07 1.405e-07 - Si 4.214e-07 4.214e-07 + Al 4.111e-008 4.111e-008 + K 1.405e-007 1.405e-007 + Si 4.214e-007 4.214e-007 ----------------------------Description of solution---------------------------- @@ -2659,43 +2672,43 @@ Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 2.027e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.639e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 2.027e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.639e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 10 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.625e-07 1.624e-07 -6.789 -6.789 -0.000 - H+ 6.167e-08 6.164e-08 -7.210 -7.210 -0.000 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 4.111e-08 - Al(OH)4- 3.929e-08 3.927e-08 -7.406 -7.406 -0.000 - Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 5.374e-10 5.372e-10 -9.270 -9.270 -0.000 - AlOH+2 4.233e-12 4.224e-12 -11.373 -11.374 -0.001 - Al+3 2.634e-14 2.621e-14 -13.579 -13.582 -0.002 -H(0) 1.100e-39 - H2 5.498e-40 5.498e-40 -39.260 -39.260 0.000 -K 1.405e-07 - K+ 1.405e-07 1.404e-07 -6.852 -6.853 -0.000 - KOH 7.899e-15 7.899e-15 -14.102 -14.102 0.000 -O(0) 2.758e-14 - O2 1.379e-14 1.379e-14 -13.860 -13.860 0.000 -Si 4.214e-07 - H4SiO4 4.204e-07 4.204e-07 -6.376 -6.376 0.000 - H3SiO4- 1.006e-09 1.006e-09 -8.997 -8.997 -0.000 - H2SiO4-2 1.112e-15 1.110e-15 -14.954 -14.955 -0.001 + OH- 1.625e-007 1.624e-007 -6.789 -6.789 -0.000 + H+ 6.167e-008 6.164e-008 -7.210 -7.210 -0.000 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 4.111e-008 + Al(OH)4- 3.929e-008 3.927e-008 -7.406 -7.406 -0.000 + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 + Al(OH)2+ 5.374e-010 5.372e-010 -9.270 -9.270 -0.000 + AlOH+2 4.233e-012 4.224e-012 -11.373 -11.374 -0.001 + Al+3 2.634e-014 2.621e-014 -13.579 -13.582 -0.002 +H(0) 1.100e-039 + H2 5.498e-040 5.498e-040 -39.260 -39.260 0.000 +K 1.405e-007 + K+ 1.405e-007 1.404e-007 -6.852 -6.853 -0.000 + KOH 7.899e-015 7.899e-015 -14.102 -14.102 0.000 +O(0) 2.758e-014 + O2 1.379e-014 1.379e-014 -13.860 -13.860 0.000 +Si 4.214e-007 + H4SiO4 4.204e-007 4.204e-007 -6.376 -6.376 0.000 + H3SiO4- 1.006e-009 1.006e-009 -8.997 -8.997 -0.000 + H2SiO4-2 1.112e-015 1.110e-015 -14.954 -14.955 -0.001 ------------------------------Saturation indices------------------------------- @@ -2726,31 +2739,31 @@ Kinetics 1. Kinetics defined in simulation 9. Rate name Delta Moles Total Moles Reactant Coefficient - K-feldspar -1.266e-06 1.940e+00 K-feldspar 1 + K-feldspar -1.266e-006 1.940e+000 K-feldspar 1 ----------------------------------User print----------------------------------- Transition Time K-feldspar LA(K/H) LA(H4SiO4) reacted (moles) -A: Gibbsite 1100 1.4048e-07 3.5755e-01 -6.3763e+00 +A: Gibbsite 1100 1.4048e-007 3.5755e-001 -6.3763e+000 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 9.936e-08 1.142e-06 1.043e-06 -K-mica -2.79 10.18 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 +Gibbsite 0.00 8.05 8.05 9.936e-008 1.142e-006 1.043e-006 +K-mica -2.79 10.18 12.97 0.000e+000 0 0.000e+000 +Kaolinite -0.37 5.33 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 2.640e-07 2.640e-07 - K 1.406e-06 1.406e-06 - Si 4.218e-06 4.218e-06 + Al 2.640e-007 2.640e-007 + K 1.406e-006 1.406e-006 + Si 4.218e-006 4.218e-006 ----------------------------Description of solution---------------------------- @@ -2759,43 +2772,43 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.415e-06 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.198e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.415e-006 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.198e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 67 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.086e-06 1.085e-06 -5.964 -5.965 -0.001 - H+ 9.240e-09 9.228e-09 -8.034 -8.035 -0.001 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 2.640e-07 - Al(OH)4- 2.626e-07 2.623e-07 -6.581 -6.581 -0.001 - Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 - Al(OH)2+ 8.053e-11 8.042e-11 -10.094 -10.095 -0.001 - AlOH+2 9.521e-14 9.468e-14 -13.021 -13.024 -0.002 - Al+3 8.906e-17 8.796e-17 -16.050 -16.056 -0.005 -H(0) 7.899e-40 - H2 3.950e-40 3.950e-40 -39.403 -39.403 0.000 -K 1.406e-06 - K+ 1.406e-06 1.404e-06 -5.852 -5.853 -0.001 - KOH 5.276e-13 5.276e-13 -12.278 -12.278 0.000 -O(0) 5.344e-14 - O2 2.672e-14 2.672e-14 -13.573 -13.573 0.000 -Si 4.218e-06 - H4SiO4 4.152e-06 4.152e-06 -5.382 -5.382 0.000 - H3SiO4- 6.643e-08 6.634e-08 -7.178 -7.178 -0.001 - H2SiO4-2 4.918e-13 4.890e-13 -12.308 -12.311 -0.002 + OH- 1.086e-006 1.085e-006 -5.964 -5.965 -0.001 + H+ 9.240e-009 9.228e-009 -8.034 -8.035 -0.001 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 2.640e-007 + Al(OH)4- 2.626e-007 2.623e-007 -6.581 -6.581 -0.001 + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 + Al(OH)2+ 8.053e-011 8.042e-011 -10.094 -10.095 -0.001 + AlOH+2 9.521e-014 9.468e-014 -13.021 -13.024 -0.002 + Al+3 8.906e-017 8.796e-017 -16.050 -16.056 -0.005 +H(0) 7.899e-040 + H2 3.949e-040 3.949e-040 -39.403 -39.403 0.000 +K 1.406e-006 + K+ 1.406e-006 1.404e-006 -5.852 -5.853 -0.001 + KOH 5.276e-013 5.276e-013 -12.278 -12.278 0.000 +O(0) 5.345e-014 + O2 2.673e-014 2.673e-014 -13.573 -13.573 0.000 +Si 4.218e-006 + H4SiO4 4.152e-006 4.152e-006 -5.382 -5.382 0.000 + H3SiO4- 6.643e-008 6.634e-008 -7.178 -7.178 -0.001 + H2SiO4-2 4.918e-013 4.890e-013 -12.308 -12.311 -0.002 ------------------------------Saturation indices------------------------------- @@ -2803,7 +2816,7 @@ Si 4.218e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.83 -5.38 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 + Gibbsite 0.00 8.05 8.05 Al(OH)3 H2(g) -36.25 -39.40 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -6.79 -5.91 0.88 KAlSi3O8 @@ -2822,37 +2835,37 @@ Using kinetics 1. Kinetics defined in simulation 9. Kinetics 1. Kinetics defined in simulation 9. - Time step: 1e+06 seconds (Incremented time: 1.1111e+06 seconds) + Time step: 1e+006 seconds (Incremented time: 1.1111e+006 seconds) Rate name Delta Moles Total Moles Reactant Coefficient - K-feldspar -1.265e-05 1.940e+00 K-feldspar 1 + K-feldspar -1.265e-005 1.940e+000 K-feldspar 1 ----------------------------------User print----------------------------------- Transition Time K-feldspar LA(K/H) LA(H4SiO4) reacted (moles) -A: Gibbsite 1100 1.4048e-07 3.5755e-01 -6.3763e+00 -B: Gibbsite -> Kaolinite 1.7434e+05 2.2064e-06 2.5609e+00 -5.1950e+00 -C: Gibbsite -> Kaolinite 2.3929e+05 3.0284e-06 2.8352e+00 -5.1943e+00 +A: Gibbsite 1100 1.4048e-007 3.5755e-001 -6.3763e+000 +B: Gibbsite -> Kaolinite 1.7434e+005 2.2064e-006 2.5609e+000 -5.1950e+000 +C: Gibbsite -> Kaolinite 2.3929e+005 3.0284e-006 2.8352e+000 -5.1943e+000 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.59 7.45 8.05 1.142e-06 0 -1.142e-06 -K-mica -0.27 12.70 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.00 5.71 5.71 0.000e+00 6.727e-06 6.727e-06 +Gibbsite -0.59 7.45 8.05 1.142e-006 0 -1.142e-006 +K-mica -0.27 12.70 12.97 0.000e+000 0 0.000e+000 +Kaolinite 0.00 5.71 5.71 0.000e+000 6.727e-006 6.727e-006 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 6.045e-07 6.045e-07 - K 1.406e-05 1.406e-05 - Si 2.872e-05 2.872e-05 + Al 6.045e-007 6.045e-007 + K 1.406e-005 1.406e-005 + Si 2.872e-005 2.872e-005 ----------------------------Description of solution---------------------------- @@ -2861,43 +2874,43 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 6.727e-06 6.727e-06 Specific Conductance (uS/cm, 25 oC) = 2 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.406e-05 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.587e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.406e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.587e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 468 - Total H = 1.110124e+02 - Total O = 5.550627e+01 + Iterations = 469 + Total H = 1.110124e+002 + Total O = 5.550627e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 9.825e-06 9.782e-06 -5.008 -5.010 -0.002 - H+ 1.028e-09 1.023e-09 -8.988 -8.990 -0.002 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 6.045e-07 - Al(OH)4- 6.042e-07 6.015e-07 -6.219 -6.221 -0.002 - Al(OH)3 3.266e-10 3.266e-10 -9.486 -9.486 0.000 - Al(OH)2+ 2.279e-12 2.269e-12 -11.642 -11.644 -0.002 - AlOH+2 3.015e-16 2.963e-16 -15.521 -15.528 -0.008 - Al+3 3.174e-20 3.052e-20 -19.498 -19.515 -0.017 -H(0) 6.201e-40 - H2 3.100e-40 3.100e-40 -39.509 -39.509 0.000 -K 1.406e-05 - K+ 1.406e-05 1.400e-05 -4.852 -4.854 -0.002 - KOH 4.742e-11 4.742e-11 -10.324 -10.324 0.000 -O(0) 8.673e-14 - O2 4.336e-14 4.336e-14 -13.363 -13.363 0.000 -Si 2.872e-05 - H4SiO4 2.509e-05 2.509e-05 -4.600 -4.600 0.000 - H3SiO4- 3.631e-06 3.615e-06 -5.440 -5.442 -0.002 - H2SiO4-2 2.445e-10 2.403e-10 -9.612 -9.619 -0.008 + OH- 9.825e-006 9.782e-006 -5.008 -5.010 -0.002 + H+ 1.028e-009 1.023e-009 -8.988 -8.990 -0.002 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 6.045e-007 + Al(OH)4- 6.042e-007 6.015e-007 -6.219 -6.221 -0.002 + Al(OH)3 3.266e-010 3.266e-010 -9.486 -9.486 0.000 + Al(OH)2+ 2.279e-012 2.269e-012 -11.642 -11.644 -0.002 + AlOH+2 3.015e-016 2.963e-016 -15.521 -15.528 -0.008 + Al+3 3.174e-020 3.052e-020 -19.498 -19.515 -0.017 +H(0) 6.201e-040 + H2 3.100e-040 3.100e-040 -39.509 -39.509 0.000 +K 1.406e-005 + K+ 1.406e-005 1.400e-005 -4.852 -4.854 -0.002 + KOH 4.742e-011 4.742e-011 -10.324 -10.324 0.000 +O(0) 8.673e-014 + O2 4.337e-014 4.337e-014 -13.363 -13.363 0.000 +Si 2.872e-005 + H4SiO4 2.509e-005 2.509e-005 -4.600 -4.600 0.000 + H3SiO4- 3.631e-006 3.615e-006 -5.440 -5.442 -0.002 + H2SiO4-2 2.445e-010 2.403e-010 -9.612 -9.619 -0.008 ------------------------------Saturation indices------------------------------- @@ -2910,7 +2923,7 @@ Si 2.872e-05 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -3.09 -2.21 0.88 KAlSi3O8 K-mica -0.27 12.70 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -10.47 -13.36 -2.89 O2 Quartz -0.62 -4.60 -3.98 SiO2 SiO2(a) -1.89 -4.60 -2.71 SiO2 @@ -2924,84 +2937,84 @@ Using kinetics 1. Kinetics defined in simulation 9. Kinetics 1. Kinetics defined in simulation 9. - Time step: 1e+07 seconds (Incremented time: 1.11111e+07 seconds) + Time step: 1e+007 seconds (Incremented time: 1.11111e+007 seconds) Rate name Delta Moles Total Moles Reactant Coefficient - K-feldspar -1.126e-04 1.940e+00 K-feldspar 1 + K-feldspar -1.126e-004 1.940e+000 K-feldspar 1 ----------------------------------User print----------------------------------- Transition Time K-feldspar LA(K/H) LA(H4SiO4) reacted (moles) -A: Gibbsite 1100 1.4048e-07 3.5755e-01 -6.3763e+00 -B: Gibbsite -> Kaolinite 1.7434e+05 2.2064e-06 2.5609e+00 -5.1950e+00 -C: Gibbsite -> Kaolinite 2.3929e+05 3.0284e-06 2.8352e+00 -5.1943e+00 -D: Kaolinite -> K-mica 1.5869e+06 2.0070e-05 4.4080e+00 -4.4659e+00 -E: Kaolinite -> K-mica 2.5972e+06 3.2791e-05 4.4103e+00 -4.2509e+00 +A: Gibbsite 1100 1.4048e-007 3.5755e-001 -6.3763e+000 +B: Gibbsite -> Kaolinite 1.7434e+005 2.2064e-006 2.5609e+000 -5.1950e+000 +C: Gibbsite -> Kaolinite 2.3929e+005 3.0284e-006 2.8352e+000 -5.1943e+000 +D: Kaolinite -> K-mica 1.5869e+006 2.0070e-005 4.4080e+000 -4.4659e+000 +E: Kaolinite -> K-mica 2.5972e+006 3.2791e-005 4.4103e+000 -4.2509e+000 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -1.76 6.29 8.05 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05 -Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06 +Gibbsite -1.76 6.29 8.05 0.000e+000 0 0.000e+000 +K-mica -0.00 12.97 12.97 0.000e+000 4.218e-005 4.218e-005 +Kaolinite -0.57 5.14 5.71 6.727e-006 0 -6.727e-006 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 9.274e-08 9.274e-08 - K 8.444e-05 8.444e-05 - Si 2.533e-04 2.533e-04 + Al 9.274e-008 9.274e-008 + K 8.444e-005 8.444e-005 + Si 2.533e-004 2.533e-004 ----------------------------Description of solution---------------------------- pH = 9.339 Charge balance - pe = -4.411 Adjusted to redox equilibrium + pe = -4.577 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 8.445e-05 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.472e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 8.445e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 8.472e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.113e-10 + Electrical balance (eq) = -1.113e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3147 - Total H = 1.110123e+02 - Total O = 5.550672e+01 + Total H = 1.110123e+002 + Total O = 5.550672e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.211e-05 2.187e-05 -4.655 -4.660 -0.005 - H+ 4.625e-10 4.577e-10 -9.335 -9.339 -0.005 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 9.274e-08 - Al(OH)4- 9.272e-08 9.174e-08 -7.033 -7.037 -0.005 - Al(OH)3 2.228e-11 2.228e-11 -10.652 -10.652 0.000 - Al(OH)2+ 6.994e-14 6.920e-14 -13.155 -13.160 -0.005 - AlOH+2 4.217e-18 4.041e-18 -17.375 -17.393 -0.018 - Al+3 2.046e-22 1.862e-22 -21.689 -21.730 -0.041 -H(0) 1.970e-13 - H2 9.851e-14 9.851e-14 -13.007 -13.007 0.000 -K 8.444e-05 - K+ 8.444e-05 8.355e-05 -4.073 -4.078 -0.005 - KOH 6.329e-10 6.329e-10 -9.199 -9.199 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.367 -66.367 0.000 -Si 2.533e-04 - H4SiO4 1.911e-04 1.911e-04 -3.719 -3.719 0.000 - H3SiO4- 6.222e-05 6.157e-05 -4.206 -4.211 -0.005 - H2SiO4-2 9.548e-09 9.150e-09 -8.020 -8.039 -0.018 + OH- 2.211e-005 2.187e-005 -4.655 -4.660 -0.005 + H+ 4.625e-010 4.577e-010 -9.335 -9.339 -0.005 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 9.274e-008 + Al(OH)4- 9.272e-008 9.174e-008 -7.033 -7.037 -0.005 + Al(OH)3 2.228e-011 2.228e-011 -10.652 -10.652 0.000 + Al(OH)2+ 6.994e-014 6.920e-014 -13.155 -13.160 -0.005 + AlOH+2 4.217e-018 4.041e-018 -17.375 -17.393 -0.018 + Al+3 2.046e-022 1.862e-022 -21.689 -21.730 -0.041 +H(0) 4.223e-013 + H2 2.111e-013 2.111e-013 -12.675 -12.675 0.000 +K 8.444e-005 + K+ 8.444e-005 8.355e-005 -4.073 -4.078 -0.005 + KOH 6.329e-010 6.329e-010 -9.199 -9.199 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -67.029 -67.029 0.000 +Si 2.533e-004 + H4SiO4 1.911e-004 1.911e-004 -3.719 -3.719 0.000 + H3SiO4- 6.222e-005 6.157e-005 -4.206 -4.211 -0.005 + H2SiO4-2 9.548e-009 9.150e-009 -8.020 -8.039 -0.018 ------------------------------Saturation indices------------------------------- @@ -3010,12 +3023,12 @@ Si 2.533e-04 Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3 Chalcedony -0.17 -3.72 -3.55 SiO2 Gibbsite -1.76 6.29 8.05 Al(OH)3 - H2(g) -9.86 -13.01 -3.15 H2 + H2(g) -9.53 -12.68 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -0.48 0.39 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4 - O2(g) -63.47 -66.37 -2.89 O2 + O2(g) -64.14 -67.03 -2.89 O2 Quartz 0.26 -3.72 -3.98 SiO2 SiO2(a) -1.01 -3.72 -2.71 SiO2 @@ -3028,85 +3041,85 @@ Using kinetics 1. Kinetics defined in simulation 9. Kinetics 1. Kinetics defined in simulation 9. - Time step: 1e+08 seconds (Incremented time: 1.11111e+08 seconds) + Time step: 1e+008 seconds (Incremented time: 1.11111e+008 seconds) Rate name Delta Moles Total Moles Reactant Coefficient - K-feldspar -6.426e-05 1.940e+00 K-feldspar 1 + K-feldspar -6.426e-005 1.940e+000 K-feldspar 1 ----------------------------------User print----------------------------------- Transition Time K-feldspar LA(K/H) LA(H4SiO4) reacted (moles) -A: Gibbsite 1100 1.4048e-07 3.5755e-01 -6.3763e+00 -B: Gibbsite -> Kaolinite 1.7434e+05 2.2064e-06 2.5609e+00 -5.1950e+00 -C: Gibbsite -> Kaolinite 2.3929e+05 3.0284e-06 2.8352e+00 -5.1943e+00 -D: Kaolinite -> K-mica 1.5869e+06 2.0070e-05 4.4080e+00 -4.4659e+00 -E: Kaolinite -> K-mica 2.5972e+06 3.2791e-05 4.4103e+00 -4.2509e+00 -F: K-mica -> K-feldspar 4.7840e+07 1.9072e-04 5.4879e+00 -3.5540e+00 +A: Gibbsite 1100 1.4048e-007 3.5755e-001 -6.3763e+000 +B: Gibbsite -> Kaolinite 1.7434e+005 2.2064e-006 2.5609e+000 -5.1950e+000 +C: Gibbsite -> Kaolinite 2.3929e+005 3.0284e-006 2.8352e+000 -5.1943e+000 +D: Kaolinite -> K-mica 1.5869e+006 2.0070e-005 4.4080e+000 -4.4659e+000 +E: Kaolinite -> K-mica 2.5972e+006 3.2791e-005 4.4103e+000 -4.2509e+000 +F: K-mica -> K-feldspar 4.7840e+007 1.9072e-004 5.4879e+000 -3.5540e+000 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 4.218e-05 6.361e-05 2.143e-05 -Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 +Gibbsite -2.00 6.05 8.05 0.000e+000 0 0.000e+000 +K-mica 0.00 12.97 12.97 4.218e-005 6.361e-005 2.143e-005 +Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 5.990e-08 5.989e-08 - K 1.273e-04 1.273e-04 - Si 3.818e-04 3.818e-04 + Al 5.990e-008 5.989e-008 + K 1.273e-004 1.273e-004 + Si 3.818e-004 3.818e-004 ----------------------------Description of solution---------------------------- pH = 9.389 Charge balance - pe = 9.492 Adjusted to redox equilibrium + pe = -4.578 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 14 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.273e-04 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.275e-04 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.273e-004 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.275e-004 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.114e-10 + Electrical balance (eq) = -1.114e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 1844 - Total H = 1.110123e+02 - Total O = 5.550698e+01 + Iterations = 1790 + Total H = 1.110123e+002 + Total O = 5.550698e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.486e-05 2.453e-05 -4.605 -4.610 -0.006 - H+ 4.133e-10 4.080e-10 -9.384 -9.389 -0.006 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 -Al 5.990e-08 - Al(OH)4- 5.988e-08 5.911e-08 -7.223 -7.228 -0.006 - Al(OH)3 1.280e-11 1.280e-11 -10.893 -10.893 0.000 - Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006 - AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023 - Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.913 -40.913 0.000 -K 1.273e-04 - K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 - KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000 -O(0) 5.574e-11 - O2 2.787e-11 2.787e-11 -10.555 -10.555 0.000 -Si 3.818e-04 - H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 - H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006 - H2SiO4-2 1.774e-08 1.684e-08 -7.751 -7.774 -0.023 + OH- 2.486e-005 2.453e-005 -4.605 -4.610 -0.006 + H+ 4.133e-010 4.080e-010 -9.384 -9.389 -0.006 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 5.990e-008 + Al(OH)4- 5.988e-008 5.911e-008 -7.223 -7.228 -0.006 + Al(OH)3 1.280e-011 1.280e-011 -10.893 -10.893 0.000 + Al(OH)2+ 3.590e-014 3.544e-014 -13.445 -13.451 -0.006 + AlOH+2 1.944e-018 1.845e-018 -17.711 -17.734 -0.023 + Al+3 8.505e-023 7.579e-023 -22.070 -22.120 -0.050 +H(0) 3.369e-013 + H2 1.685e-013 1.685e-013 -12.773 -12.773 0.000 +K 1.273e-004 + K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 + KOH 1.067e-009 1.067e-009 -8.972 -8.972 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.833 -66.833 0.000 +Si 3.818e-004 + H4SiO4 2.795e-004 2.795e-004 -3.554 -3.554 0.000 + H3SiO4- 1.023e-004 1.010e-004 -3.990 -3.996 -0.006 + H2SiO4-2 1.774e-008 1.684e-008 -7.751 -7.774 -0.023 ------------------------------Saturation indices------------------------------- @@ -3115,12 +3128,12 @@ Si 3.818e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony -0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -37.76 -40.91 -3.15 H2 + H2(g) -9.62 -12.77 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O K-feldspar -0.00 0.87 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -7.66 -10.55 -2.89 O2 + O2(g) -63.94 -66.83 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -3131,6 +3144,667 @@ End of simulation. ------------------------------------- Reading input data for simulation 10. +------------------------------------- + + PRINT + user_print false + PHASES + K_H + KH = K+ - H+ + no_check + USER_GRAPH + -initial_solutions true + 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None + SOLUTION 1 + pH 11 + K 1 K_H 8 + Al 1 Gibbsite + Si 1 K-mica + SOLUTION 2 + pH 7 + K 1 K-mica + Al 1 Gibbsite + Si 1 Kaolinite + SOLUTION 3 + pH 7 + K 1 K-mica + Al 1 K-feldspar + Si 1 Kaolinite + SOLUTION 4 + pH 7 + K 1 K_H -1 + Al 1 Kaolinite + Si 1 K-feldspar + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.515e-004 2.515e-004 Equilibrium with Gibbsite + K 1.040e-003 1.040e-003 Equilibrium with K_H + Si 6.660e-006 6.660e-006 Equilibrium with K-mica + +----------------------------Description of solution---------------------------- + + pH = 11.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 275 + Density (g/cm3) = 0.99709 + Activity of water = 1.000 + Ionic strength = 1.169e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.053e-003 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.589e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -11.08 + Iterations = 5 + Total H = 1.110145e+002 + Total O = 5.550829e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.040e-003 1.001e-003 -2.983 -3.000 -0.017 + H+ 1.037e-011 1.000e-011 -10.984 -11.000 -0.016 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 2.515e-004 + Al(OH)4- 2.515e-004 2.420e-004 -3.600 -3.616 -0.017 + Al(OH)3 1.284e-009 1.284e-009 -8.892 -8.891 0.000 + Al(OH)2+ 9.056e-014 8.715e-014 -13.043 -13.060 -0.017 + AlOH+2 1.296e-019 1.112e-019 -18.887 -18.954 -0.067 + Al+3 1.554e-025 1.120e-025 -24.809 -24.951 -0.142 +H(0) 1.416e-033 + H2 7.078e-034 7.079e-034 -33.150 -33.150 0.000 +K 1.040e-003 + K+ 1.039e-003 1.000e-003 -2.983 -3.000 -0.017 + KOH 3.466e-007 3.467e-007 -6.460 -6.460 0.000 +O(0) 1.663e-026 + O2 8.315e-027 8.317e-027 -26.080 -26.080 0.000 +Si 6.660e-006 + H3SiO4- 6.208e-006 5.974e-006 -5.207 -5.224 -0.017 + H4SiO4 4.050e-007 4.051e-007 -6.393 -6.392 0.000 + H2SiO4-2 4.737e-008 4.064e-008 -7.324 -7.391 -0.067 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -2.84 -6.39 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -30.00 -33.15 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + K-feldspar -4.00 -3.13 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 8.00 8.00 0.00 KH + Kaolinite -2.39 3.31 5.71 Al2Si2O5(OH)4 + O2(g) -23.19 -26.08 -2.89 O2 + Quartz -2.41 -6.39 -3.98 SiO2 + SiO2(a) -3.68 -6.39 -2.71 SiO2 + + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.741e-008 2.741e-008 Equilibrium with Gibbsite + K 2.666e-003 2.666e-003 Equilibrium with K-mica + Si 6.390e-006 6.390e-006 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 191 + Density (g/cm3) = 0.99713 + Activity of water = 1.000 + Ionic strength = 1.333e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.168e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.666e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.99 + Iterations = 7 + Total H = 1.110125e+002 + Total O = 5.550624e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.043e-007 1.001e-007 -6.982 -7.000 -0.018 + H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 2.741e-008 + Al(OH)4- 2.521e-008 2.420e-008 -7.598 -7.616 -0.018 + Al(OH)3 1.284e-009 1.284e-009 -8.892 -8.891 0.000 + Al(OH)2+ 9.079e-010 8.716e-010 -9.042 -9.060 -0.018 + AlOH+2 1.309e-011 1.112e-011 -10.883 -10.954 -0.071 + Al+3 1.585e-013 1.120e-013 -12.800 -12.951 -0.151 +H(0) 1.415e-025 + H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 +K 2.666e-003 + K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 + KOH 8.868e-011 8.871e-011 -10.052 -10.052 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 +Si 6.390e-006 + H4SiO4 6.380e-006 6.382e-006 -5.195 -5.195 0.000 + H3SiO4- 9.802e-009 9.410e-009 -8.009 -8.026 -0.018 + H2SiO4-2 7.537e-015 6.401e-015 -14.123 -14.194 -0.071 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.64 -5.20 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -22.00 -25.15 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + K-feldspar -4.00 -3.13 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 4.41 4.41 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz -1.21 -5.20 -3.98 SiO2 + SiO2(a) -2.48 -5.20 -2.71 SiO2 + + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.732e-010 2.732e-010 Equilibrium with K-feldspar + K 2.666e-003 2.666e-003 Equilibrium with K-mica + Si 6.412e-004 6.412e-004 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 191 + Density (g/cm3) = 0.99713 + Activity of water = 1.000 + Ionic strength = 1.333e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 9.852e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.665e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.92 + Iterations = 7 + Total H = 1.110150e+002 + Total O = 5.550878e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.043e-007 1.001e-007 -6.982 -7.000 -0.018 + H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +Al 2.732e-010 + Al(OH)4- 2.512e-010 2.412e-010 -9.600 -9.618 -0.018 + Al(OH)3 1.279e-011 1.280e-011 -10.893 -10.893 0.000 + Al(OH)2+ 9.047e-012 8.685e-012 -11.043 -11.061 -0.018 + AlOH+2 1.305e-013 1.108e-013 -12.884 -12.955 -0.071 + Al+3 1.580e-015 1.116e-015 -14.801 -14.952 -0.151 +H(0) 1.415e-025 + H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 +K 2.666e-003 + K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 + KOH 8.868e-011 8.870e-011 -10.052 -10.052 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 +Si 6.412e-004 + H4SiO4 6.402e-004 6.404e-004 -3.194 -3.194 0.000 + H3SiO4- 9.837e-007 9.443e-007 -6.007 -6.025 -0.018 + H2SiO4-2 7.563e-013 6.423e-013 -12.121 -12.192 -0.071 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony 0.36 -3.19 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -22.00 -25.15 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 4.41 4.41 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz 0.79 -3.19 -3.98 SiO2 + SiO2(a) -0.48 -3.19 -2.71 SiO2 + + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.251e-013 5.251e-013 Equilibrium with Kaolinite + K 1.018e-008 1.018e-008 Equilibrium with K_H + Si 3.205e-001 3.205e-001 Equilibrium with K-feldspar + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99838 + Activity of water = 0.995 + Ionic strength = 2.403e-004 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.803e-004 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.803e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -99.95 + Iterations = 10 + Total H = 1.122938e+002 + Total O = 5.678810e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H+ 1.018e-007 1.000e-007 -6.992 -7.000 -0.008 + OH- 1.014e-007 9.956e-008 -6.994 -7.002 -0.008 + H2O 5.551e+001 9.946e-001 1.744 -0.002 0.000 +Al 5.251e-013 + Al(OH)4- 4.821e-013 4.736e-013 -12.317 -12.325 -0.008 + Al(OH)3 2.526e-014 2.526e-014 -13.598 -13.597 0.000 + Al(OH)2+ 1.755e-014 1.724e-014 -13.756 -13.763 -0.008 + AlOH+2 2.375e-016 2.212e-016 -15.624 -15.655 -0.031 + Al+3 2.618e-018 2.239e-018 -17.582 -17.650 -0.068 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 +K 1.018e-008 + K+ 1.018e-008 1.000e-008 -7.992 -8.000 -0.008 + KOH 3.448e-016 3.448e-016 -15.462 -15.462 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.085 -42.085 0.000 +Si 3.205e-001 + H4SiO4 3.200e-001 3.200e-001 -0.495 -0.495 0.000 + H3SiO4- 4.803e-004 4.719e-004 -3.318 -3.326 -0.008 + H2SiO4-2 3.447e-010 3.210e-010 -9.463 -9.494 -0.031 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -7.46 3.34 10.80 Al(OH)3 + Chalcedony 3.06 -0.49 -3.55 SiO2 + Gibbsite -4.71 3.34 8.05 Al(OH)3 + H2(g) -22.00 -25.15 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica -5.40 7.57 12.97 KAl3Si3O10(OH)2 + K_H -1.00 -1.00 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz 3.49 -0.49 -3.98 SiO2 + SiO2(a) 2.22 -0.49 -2.71 SiO2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 11. +------------------------------------- + + USER_GRAPH + 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None + SOLUTION 1 + pH 11 + K 1 K_H 8 + Al 1 K-feldspar + Si 1 K-mica + SOLUTION 2 + pH 7 + K 1 K-mica + Al 1 K-feldspar + Si 1 Kaolinite + SOLUTION 3 + pH 7 + K 1 K-mica + Al 1 Gibbsite + Si 1 Kaolinite + SOLUTION 4 + pH 7 + K 1 K_H -1 + Al 1 Gibbsite + Si 1 Kaolinite + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.513e-006 2.513e-006 Equilibrium with K-feldspar + K 1.043e-003 1.043e-003 Equilibrium with K_H + Si 6.702e-004 6.702e-004 Equilibrium with K-mica + +----------------------------Description of solution---------------------------- + + pH = 11.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 276 + Density (g/cm3) = 0.99708 + Activity of water = 1.000 + Ionic strength = 1.366e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.688e-003 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -6.380e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -23.43 + Iterations = 5 + Total H = 1.110155e+002 + Total O = 5.550995e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.044e-003 1.001e-003 -2.981 -3.000 -0.018 + H+ 1.040e-011 1.000e-011 -10.983 -11.000 -0.017 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 2.513e-006 + Al(OH)4- 2.513e-006 2.412e-006 -5.600 -5.618 -0.018 + Al(OH)3 1.279e-011 1.280e-011 -10.893 -10.893 0.000 + Al(OH)2+ 9.051e-016 8.685e-016 -15.043 -15.061 -0.018 + AlOH+2 1.307e-021 1.108e-021 -20.884 -20.955 -0.072 + Al+3 1.586e-027 1.116e-027 -26.800 -26.952 -0.153 +H(0) 1.415e-033 + H2 7.077e-034 7.079e-034 -33.150 -33.150 0.000 +K 1.043e-003 + K+ 1.042e-003 1.000e-003 -2.982 -3.000 -0.018 + KOH 3.466e-007 3.467e-007 -6.460 -6.460 0.000 +O(0) 1.663e-026 + O2 8.314e-027 8.317e-027 -26.080 -26.080 0.000 +Si 6.702e-004 + H3SiO4- 6.248e-004 5.995e-004 -3.204 -3.222 -0.018 + H4SiO4 4.064e-005 4.066e-005 -4.391 -4.391 0.000 + H2SiO4-2 4.811e-006 4.078e-006 -5.318 -5.390 -0.072 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony -0.84 -4.39 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -30.00 -33.15 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 8.00 8.00 0.00 KH + Kaolinite -2.39 3.31 5.71 Al2Si2O5(OH)4 + O2(g) -23.19 -26.08 -2.89 O2 + Quartz -0.41 -4.39 -3.98 SiO2 + SiO2(a) -1.68 -4.39 -2.71 SiO2 + + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.732e-010 2.732e-010 Equilibrium with K-feldspar + K 2.666e-003 2.666e-003 Equilibrium with K-mica + Si 6.412e-004 6.412e-004 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 191 + Density (g/cm3) = 0.99713 + Activity of water = 1.000 + Ionic strength = 1.333e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 9.852e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.665e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.92 + Iterations = 7 + Total H = 1.110150e+002 + Total O = 5.550878e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.043e-007 1.001e-007 -6.982 -7.000 -0.018 + H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +Al 2.732e-010 + Al(OH)4- 2.512e-010 2.412e-010 -9.600 -9.618 -0.018 + Al(OH)3 1.279e-011 1.280e-011 -10.893 -10.893 0.000 + Al(OH)2+ 9.047e-012 8.685e-012 -11.043 -11.061 -0.018 + AlOH+2 1.305e-013 1.108e-013 -12.884 -12.955 -0.071 + Al+3 1.580e-015 1.116e-015 -14.801 -14.952 -0.151 +H(0) 1.415e-025 + H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 +K 2.666e-003 + K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 + KOH 8.868e-011 8.870e-011 -10.052 -10.052 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 +Si 6.412e-004 + H4SiO4 6.402e-004 6.404e-004 -3.194 -3.194 0.000 + H3SiO4- 9.837e-007 9.443e-007 -6.007 -6.025 -0.018 + H2SiO4-2 7.563e-013 6.423e-013 -12.121 -12.192 -0.071 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony 0.36 -3.19 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -22.00 -25.15 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 4.41 4.41 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz 0.79 -3.19 -3.98 SiO2 + SiO2(a) -0.48 -3.19 -2.71 SiO2 + + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.741e-008 2.741e-008 Equilibrium with Gibbsite + K 2.666e-003 2.666e-003 Equilibrium with K-mica + Si 6.390e-006 6.390e-006 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 191 + Density (g/cm3) = 0.99713 + Activity of water = 1.000 + Ionic strength = 1.333e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.168e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.666e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.99 + Iterations = 7 + Total H = 1.110125e+002 + Total O = 5.550624e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.043e-007 1.001e-007 -6.982 -7.000 -0.018 + H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 2.741e-008 + Al(OH)4- 2.521e-008 2.420e-008 -7.598 -7.616 -0.018 + Al(OH)3 1.284e-009 1.284e-009 -8.892 -8.891 0.000 + Al(OH)2+ 9.079e-010 8.716e-010 -9.042 -9.060 -0.018 + AlOH+2 1.309e-011 1.112e-011 -10.883 -10.954 -0.071 + Al+3 1.585e-013 1.120e-013 -12.800 -12.951 -0.151 +H(0) 1.415e-025 + H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 +K 2.666e-003 + K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 + KOH 8.868e-011 8.871e-011 -10.052 -10.052 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 +Si 6.390e-006 + H4SiO4 6.380e-006 6.382e-006 -5.195 -5.195 0.000 + H3SiO4- 9.802e-009 9.410e-009 -8.009 -8.026 -0.018 + H2SiO4-2 7.537e-015 6.401e-015 -14.123 -14.194 -0.071 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.64 -5.20 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -22.00 -25.15 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + K-feldspar -4.00 -3.13 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 4.41 4.41 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz -1.21 -5.20 -3.98 SiO2 + SiO2(a) -2.48 -5.20 -2.71 SiO2 + + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.638e-008 2.638e-008 Equilibrium with Gibbsite + K 1.000e-008 1.000e-008 Equilibrium with K_H + Si 6.392e-006 6.392e-006 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99705 + Activity of water = 1.000 + Ionic strength = 1.224e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.120e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.284e-008 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -9.33 + Iterations = 6 + Total H = 1.110125e+002 + Total O = 5.550624e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + OH- 1.001e-007 1.001e-007 -6.999 -7.000 -0.000 + H+ 1.000e-007 1.000e-007 -7.000 -7.000 -0.000 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 +Al 2.638e-008 + Al(OH)4- 2.421e-008 2.420e-008 -7.616 -7.616 -0.000 + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 + Al(OH)2+ 8.719e-010 8.715e-010 -9.060 -9.060 -0.000 + AlOH+2 1.114e-011 1.112e-011 -10.953 -10.954 -0.001 + Al+3 1.124e-013 1.119e-013 -12.949 -12.951 -0.002 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 +K 1.000e-008 + K+ 1.000e-008 1.000e-008 -8.000 -8.000 -0.000 + KOH 3.467e-016 3.467e-016 -15.460 -15.460 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 +Si 6.392e-006 + H4SiO4 6.383e-006 6.383e-006 -5.195 -5.195 0.000 + H3SiO4- 9.415e-009 9.411e-009 -8.026 -8.026 -0.000 + H2SiO4-2 6.412e-015 6.402e-015 -14.193 -14.194 -0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.64 -5.20 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -22.00 -25.15 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + K-feldspar -9.41 -8.54 0.88 KAlSi3O8 + K-mica -5.41 7.56 12.97 KAl3Si3O10(OH)2 + K_H -1.00 -1.00 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz -1.21 -5.20 -3.98 SiO2 + SiO2(a) -2.48 -5.20 -2.71 SiO2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 12. ------------------------------------- ----------- diff --git a/ex6A-B.sel b/ex6A-B.sel index b9d319eb..2c45fce4 100644 --- a/ex6A-B.sel +++ b/ex6A-B.sel @@ -1,22 +1,22 @@ sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar - 1 i_soln 1 -99 -99 -99 6.99977 4 -1.0000e+03 -6.9998e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990 - 2 react 1 -99 0 1 7.00609 11.4683 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.8037 -10.6810 -14.6840 - 3 react 1 -99 0 1 8.2125 9.89391 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.8580 -5.8610 - 4 react 1 -99 0 1 9.10891 9.06313 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 -0.0000 -0.0000 -2.5471 - 5 react 1 -99 0 1 9.3893 8.68345 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 0.0000 0.0000 - 6 react 1 -99 0 1 8.35402 9.7856 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.5744 -5.5774 - 7 react 1 -99 0 1 9.06998 8.8364 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 -0.0000 -0.0000 -2.1175 - 8 react 1 -99 0 1 7.03143 11.4569 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9542 -13.9572 - 8 react 1 -99 0 2 7.10578 11.2881 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6762 -12.6792 - 8 react 1 -99 0 3 7.24112 11.2405 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.2497 -7.3376 -11.3406 - 8 react 1 -99 0 4 7.45138 11.1879 -6.4952e+00 -7.4514e+00 -6.0195e+00 2.4993e-07 2.4993e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.6491 -5.9254 -9.9284 - 8 react 1 -99 0 5 7.71458 10.9939 -6.1942e+00 -7.7146e+00 -5.7200e+00 5.1299e-07 5.1299e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4627 -8.4657 - 8 react 1 -99 0 6 7.89551 10.7897 -6.0005e+00 -7.8955e+00 -5.5279e+00 8.0811e-07 8.0811e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6658 -3.5117 -7.5147 - 8 react 1 -99 0 7 8.17803 10.6003 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0728 -2.0389 -6.0419 - 8 react 1 -99 0 8 8.48402 9.4054 -5.3990e+00 -8.4840e+00 -5.0858e+00 0.0000e+00 0.0000e+00 1.7119e-06 1.7119e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1092 -0.0000 -1.3229 -5.1076 - 8 react 1 -99 0 9 8.77878 9.15385 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 -0.0000 -0.7276 -3.9737 - 8 react 1 -99 0 10 9.0347 8.80148 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 0.0000 -0.1712 -2.8871 - 8 react 1 -99 0 11 9.07198 9.2997 -4.6640e+00 -9.0720e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.2701e-07 5.2701e-07 1.0204e-05 1.0204e-05 0.0000e+00 0.0000e+00 -0.9334 -0.0000 0.0000 -2.1362 - 8 react 1 -99 0 12 9.2252 8.80391 -4.3726e+00 -9.2252e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3543 -0.2964 0.0000 -1.2945 - 8 react 1 -99 0 13 9.30457 8.57 -4.1800e+00 -9.3046e+00 -3.8127e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6212 -0.4777 0.0000 -0.7607 - 8 react 1 -99 0 14 9.3893 8.96093 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 -0.0000 -0.0000 + 1 i_soln 1 -99 -99 -99 6.99977 4 -1.0000e+003 -6.9998e+000 -1.0000e+003 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -999.9990 -999.9990 -999.9990 -999.9990 + 2 react 1 -99 0 1 7.00609 11.4683 -7.5735e+000 -7.0061e+000 -7.0969e+000 1.0000e+001 -2.6709e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -3.8037 -10.6810 -14.6840 + 3 react 1 -99 0 1 8.2125 9.89391 -5.6625e+000 -8.2125e+000 -5.1950e+000 1.7820e-006 1.7820e-006 1.0000e+001 -2.1788e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 0.0000 -1.8580 -5.8610 + 4 react 1 -99 0 1 9.10891 9.06313 -4.7009e+000 -9.1089e+000 -4.4670e+000 0.0000e+000 0.0000e+000 9.7149e-006 9.7149e-006 1.0000e+001 -2.0015e-005 0.0000e+000 0.0000e+000 -0.7280 0.0000 0.0000 -2.5471 + 5 react 1 -99 0 1 9.3893 8.71926 -3.9009e+000 -9.3893e+000 -3.5536e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3607e-005 6.3607e-005 9.9998e+000 -1.9088e-004 -2.0015 -0.7202 -0.0000 0.0000 + 6 react 1 -99 0 1 8.35402 9.7856 -5.5204e+000 -8.3540e+000 -5.1950e+000 1.0000e+001 -3.0232e-006 1.0000e+000 1.2370e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.0000 -1.5744 -5.5774 + 7 react 1 -99 0 1 9.06998 8.8364 -4.6620e+000 -9.0700e+000 -4.2522e+000 0.0000e+000 0.0000e+000 1.0000e+001 -3.2683e-005 1.0000e+000 1.0785e-005 0.0000e+000 0.0000e+000 -0.9428 0.0000 0.0000 -2.1175 + 8 react 1 -99 0 1 7.03143 11.4569 -7.3981e+000 -7.0314e+000 -6.9215e+000 1.1865e-008 1.1865e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -3.4530 -9.9542 -13.9572 + 8 react 1 -99 0 2 7.10578 11.2881 -7.0971e+000 -7.1058e+000 -6.6206e+000 4.7135e-008 4.7135e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -2.8512 -8.6762 -12.6792 + 8 react 1 -99 0 3 7.24112 11.2405 -6.7961e+000 -7.2411e+000 -6.3199e+000 1.1602e-007 1.1602e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -2.2497 -7.3376 -11.3406 + 8 react 1 -99 0 4 7.45138 11.1879 -6.4952e+000 -7.4514e+000 -6.0195e+000 2.4993e-007 2.4993e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -1.6491 -5.9254 -9.9284 + 8 react 1 -99 0 5 7.71458 10.9939 -6.1942e+000 -7.7146e+000 -5.7200e+000 5.1299e-007 5.1299e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -1.0500 -4.4627 -8.4657 + 8 react 1 -99 0 6 7.89551 10.7897 -6.0005e+000 -7.8955e+000 -5.5279e+000 8.0811e-007 8.0811e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.6658 -3.5117 -7.5147 + 8 react 1 -99 0 7 8.17803 10.4253 -5.6997e+000 -8.1780e+000 -5.2314e+000 1.6334e-006 1.6334e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -0.0728 -2.0389 -6.0419 + 8 react 1 -99 0 8 8.48402 9.43227 -5.3990e+000 -8.4840e+000 -5.0858e+000 0.0000e+000 0.0000e+000 1.7119e-006 1.7119e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.1092 0.0000 -1.3229 -5.1076 + 8 react 1 -99 0 9 8.77878 9.59586 -5.0983e+000 -8.7788e+000 -4.8166e+000 0.0000e+000 0.0000e+000 3.6945e-006 3.6945e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.3784 0.0000 -0.7276 -3.9737 + 8 react 1 -99 0 10 9.0347 8.80148 -4.7979e+000 -9.0347e+000 -4.5514e+000 0.0000e+000 0.0000e+000 7.7006e-006 7.7006e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.6436 0.0000 -0.1712 -2.8871 + 8 react 1 -99 0 11 9.07198 8.83948 -4.6640e+000 -9.0720e+000 -4.2616e+000 0.0000e+000 0.0000e+000 5.2701e-007 5.2701e-007 1.0204e-005 1.0204e-005 0.0000e+000 0.0000e+000 -0.9334 -0.0000 -0.0000 -2.1362 + 8 react 1 -99 0 12 9.2252 8.69156 -4.3726e+000 -9.2252e+000 -3.9889e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.1273e-005 2.1273e-005 0.0000e+000 0.0000e+000 -1.3543 -0.2964 0.0000 -1.2945 + 8 react 1 -99 0 13 9.30457 8.56999 -4.1800e+000 -9.3046e+000 -3.8127e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.3294e-005 3.3294e-005 0.0000e+000 0.0000e+000 -1.6212 -0.4777 -0.0000 -0.7607 + 8 react 1 -99 0 14 9.3893 8.81787 -3.9009e+000 -9.3893e+000 -3.5536e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3607e-005 6.3607e-005 9.1200e-006 9.1200e-006 -2.0015 -0.7202 -0.0000 0.0000 diff --git a/ex6C.sel b/ex6C.sel index efc12a6c..537f1fd2 100644 --- a/ex6C.sel +++ b/ex6C.sel @@ -1,9 +1,17 @@ pH+log[K] log[H4SiO4] - -6.0002e+00 -1.2524e+01 - -1.8975e+00 -8.4212e+00 - -8.5316e-01 -7.3798e+00 - 3.5755e-01 -6.3763e+00 - 2.1823e+00 -5.3818e+00 - 4.1360e+00 -4.6005e+00 - 5.2614e+00 -3.7187e+00 - 5.4884e+00 -3.5536e+00 +-6.0002e+000 -1.2524e+001 +-1.8975e+000 -8.4212e+000 +-8.5316e-001 -7.3798e+000 + 3.5755e-001 -6.3763e+000 + 2.1823e+000 -5.3818e+000 + 4.1360e+000 -4.6005e+000 + 5.2614e+000 -3.7187e+000 + 5.4884e+000 -3.5536e+000 + 8.0000e+000 -6.3924e+000 + 4.4080e+000 -5.1950e+000 + 4.4080e+000 -3.1935e+000 +-1.0000e+000 -4.9484e-001 + 8.0000e+000 -4.3909e+000 + 4.4080e+000 -3.1935e+000 + 4.4080e+000 -5.1950e+000 +-1.0000e+000 -5.1950e+000 diff --git a/ex7 b/ex7 index eff50c02..efd44636 100644 --- a/ex7 +++ b/ex7 @@ -1,5 +1,22 @@ TITLE Example 7.--Organic decomposition with fixed-pressure and fixed-volume gas phases +SOLUTION_MASTER_SPECIES +N(-3) NH4+ 0.0 N +SOLUTION_SPECIES +NH4+ = NH3 + H+ + log_k -9.252 + delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5000 0.0000 +PHASES +NH3(g) + NH3 = NH3 + log_k 1.770 + delta_h -8.170 kcal SOLUTION 1 EQUILIBRIUM_PHASES 1 Calcite @@ -23,20 +40,73 @@ GAS_PHASE 1 Fixed-pressure gas phase CO2(g) 0.0 CH4(g) 0.0 N2(g) 0.0 - NH3(g) 0.0 + H2O(g) 0.0 REACTION 1 CH2O(NH3)0.07 1.0 1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol +USER_GRAPH Example 7 + -headings Fixed_Pressure: CH4 CO2 N2 H2O #Volume + -chart_title "Gas Composition as a Result of Organic Decomposition" + -axis_titles "ORGANIC MATTER REACTED, IN MILLIMOLES" "Log(PARTIAL PRESSURE, IN ATMOSPHERES)" "VOLUME, IN LITERS" + -axis_scale x_axis 1 1e3 auto auto log + -axis_scale y_axis -5.0 1.0 1 1 + -connect_simulations false + -start + 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 + 20 mM_OM = RXN * 1e3 + 30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 + 40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross + 50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross + 60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross + 70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross + 100 REM end of program + -end +USER_GRAPH 2 Example 7 + -headings Fixed_P:...Pressure Fixed_P:...Volume + -chart_title "Total Gas Pressure and Volume as a Result of Organic Decomposition" + -axis_titles "ORGANIC MATTER REACTED, IN MILLIMOLES" "Log(PRESSURE, IN ATMOSPHERES)" "VOLUME, IN LITERS" + -axis_scale x_axis 1 1e3 auto auto log + -axis_scale y_axis -5.0 1.0 1 1 + -axis_scale y2_axis 1e-3 1e5 auto auto log + -connect_simulations false + -start + 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 + 20 mM_OM = RXN * 1e3 + 30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)")) + 40 vol = moles * 0.08207 * TK / 1.1 + 50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross + 60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2 + 100 REM end of program + -end END # Simulation 3: Decomposition of organic matter, CH2O(NH3).07, -# at fixed volume of 22.5 L +# at fixed volume of 23.19 L USE solution 1 USE reaction 1 GAS_PHASE 1 Fixed volume gas phase -fixed_volume - -volume 22.5 + -volume 23.19 CO2(g) 0.0 CH4(g) 0.0 N2(g) 0.0 - NH3(g) 0.0 + H2O(g) 0.0 + -equilibrate 1 +USER_GRAPH + -headings Fixed_Volume: CH4 CO2 N2 H2O + -start + 10 mM_OM = RXN * 1e3 + 20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 + 30 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = Circle + 40 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = Circle + 50 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = Circle + 60 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = Circle, symbol_size = 5 + -end +USER_GRAPH 2 + -headings Fixed_V:...Pressure Fixed_V:...Volume + -start + 10 mM_OM = RXN * 1e3 + 20 tot_p = 10^SI("CH4(g)") + 10^SI("CO2(g)") + 10^SI("N2(g)") + 10^SI("H2O(g)") + 30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle + 40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2 + -end END diff --git a/ex7.out b/ex7.out index 00b694a8..1d593012 100644 --- a/ex7.out +++ b/ex7.out @@ -21,6 +21,22 @@ Reading input data for simulation 1. TITLE Example 7.--Organic decomposition with fixed-pressure and fixed-volume gas phases + SOLUTION_MASTER_SPECIES + N(-3) NH4+ 0.0 N + SOLUTION_SPECIES + NH4+ = NH3 + H+ + log_k -9.252 + delta_h 12.48 kcal + analytical_expression 0.6322 -0.001225 -2835.76 + NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 + delta_h -187.055 kcal + gamma 2.5000 0.0000 + PHASES + NH3(g) + NH3 = NH3 + log_k 1.770 + delta_h -8.170 kcal SOLUTION 1 EQUILIBRIUM_PHASES 1 Calcite @@ -61,30 +77,30 @@ Initial solution 1. Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 - Ionic strength = 1.001e-07 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.082e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.001e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.082e-010 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.082e-10 + Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.550622e+01 + Total H = 1.110124e+002 + Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000 - H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 - H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 -H(0) 1.416e-25 - H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 + OH- 1.002e-007 1.001e-007 -6.999 -6.999 -0.000 + H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 + H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 ------------------------------Saturation indices------------------------------- @@ -109,59 +125,59 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03 -CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03 +Calcite 0.00 -8.48 -8.48 1.000e+001 9.997e+000 -2.502e-003 +CO2(g) -1.50 -2.97 -1.47 1.000e+001 9.996e+000 -3.568e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.071e-03 6.071e-03 - Ca 2.502e-03 2.502e-03 + C 6.071e-003 6.071e-003 + Ca 2.502e-003 2.502e-003 ----------------------------Description of solution---------------------------- pH = 6.971 Charge balance - pe = -0.661 Adjusted to redox equilibrium + pe = -0.660 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 455 Density (g/cm3) = 0.99737 Activity of water = 1.000 - Ionic strength = 7.282e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.004e-03 - Total CO2 (mol/kg) = 6.071e-03 + Ionic strength = 7.282e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.004e-003 + Total CO2 (mol/kg) = 6.071e-003 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 - Total H = 1.110124e+02 - Total O = 5.552086e+01 + Total H = 1.110124e+002 + Total O = 5.552086e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.159e-07 1.070e-07 -6.936 -6.971 -0.035 - OH- 1.025e-07 9.358e-08 -6.989 -7.029 -0.040 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -C(-4) 8.782e-30 - CH4 8.782e-30 8.796e-30 -29.056 -29.056 0.001 -C(4) 6.071e-03 - HCO3- 4.883e-03 4.476e-03 -2.311 -2.349 -0.038 - CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 - CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038 - CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 - CO3-2 2.778e-06 1.962e-06 -5.556 -5.707 -0.151 -Ca 2.502e-03 - Ca+2 2.391e-03 1.688e-03 -2.621 -2.773 -0.151 - CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038 - CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 - CaOH+ 2.864e-09 2.619e-09 -8.543 -8.582 -0.039 -H(0) 3.394e-16 - H2 1.697e-16 1.700e-16 -15.770 -15.770 0.001 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.842 -60.841 0.001 + H+ 1.159e-007 1.070e-007 -6.936 -6.971 -0.035 + OH- 1.025e-007 9.358e-008 -6.989 -7.029 -0.040 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +C(-4) 8.612e-030 + CH4 8.612e-030 8.627e-030 -29.065 -29.064 0.001 +C(4) 6.071e-003 + HCO3- 4.883e-003 4.476e-003 -2.311 -2.349 -0.038 + CO2 1.075e-003 1.077e-003 -2.969 -2.968 0.001 + CaHCO3+ 1.052e-004 9.640e-005 -3.978 -4.016 -0.038 + CaCO3 5.556e-006 5.565e-006 -5.255 -5.255 0.001 + CO3-2 2.778e-006 1.962e-006 -5.556 -5.707 -0.151 +Ca 2.502e-003 + Ca+2 2.391e-003 1.688e-003 -2.621 -2.773 -0.151 + CaHCO3+ 1.052e-004 9.640e-005 -3.978 -4.016 -0.038 + CaCO3 5.556e-006 5.565e-006 -5.255 -5.255 0.001 + CaOH+ 2.864e-009 2.619e-009 -8.543 -8.582 -0.039 +H(0) 3.378e-016 + H2 1.689e-016 1.692e-016 -15.772 -15.772 0.001 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -60.838 -60.837 0.001 ------------------------------Saturation indices------------------------------- @@ -173,7 +189,7 @@ O(0) 0.000e+00 CO2(g) -1.50 -2.97 -1.47 CO2 H2(g) -12.62 -15.77 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -57.95 -60.84 -2.89 O2 + O2(g) -57.94 -60.84 -2.89 O2 ------------------ @@ -191,10 +207,44 @@ Reading input data for simulation 2. CO2(g) 0.0 CH4(g) 0.0 N2(g) 0.0 - NH3(g) 0.0 + H2O(g) 0.0 REACTION 1 CH2O(NH3)0.07 1.0 1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol + USER_GRAPH Example 7 + -headings Fixed_Pressure: CH4 CO2 N2 H2O + -chart_title "Gas Composition as a Result of Organic Decomposition" + -axis_titles "ORGANIC MATTER REACTED, IN MILLIMOLES" "Log(PARTIAL PRESSURE, IN ATMOSPHERES)" "VOLUME, IN LITERS" + -axis_scale x_axis 1 1e3 auto auto log + -axis_scale y_axis -5.0 1.0 1 1 + -connect_simulations false + -start + 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 + 20 mM_OM = RXN * 1e3 + 30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 + 40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross + 50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross + 60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross + 70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross + 100 REM end of program + -end + USER_GRAPH 2 Example 7 + -headings Fixed_P:...Pressure Fixed_P:...Volume + -chart_title "Total Gas Pressure and Volume as a Result of Organic Decomposition" + -axis_titles "ORGANIC MATTER REACTED, IN MILLIMOLES" "Log(PRESSURE, IN ATMOSPHERES)" "VOLUME, IN LITERS" + -axis_scale x_axis 1 1e3 auto auto log + -axis_scale y_axis -5.0 1.0 1 1 + -axis_scale y2_axis 1e-3 1e5 auto auto log + -connect_simulations false + -start + 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 + 20 mM_OM = RXN * 1e3 + 30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)")) + 40 vol = moles * 0.08207 * TK / 1.1 + 50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross + 60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2 + 100 REM end of program + -end END ----------------------------------------- Beginning of batch-reaction calculations. @@ -208,7 +258,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. - 1.000e-03 moles of the following reaction have been added: + 1.000e-003 moles of the following reaction have been added: Relative Reactant moles @@ -228,63 +278,63 @@ Reaction 1. Irreversible reaction defined in simulation 2. Elements Molality Moles - C 7.071e-03 7.071e-03 - Ca 2.502e-03 2.502e-03 - N 7.000e-05 7.000e-05 + C 7.071e-003 7.071e-003 + Ca 2.502e-003 2.502e-003 + N 7.000e-005 7.000e-005 ----------------------------Description of solution---------------------------- pH = 6.831 Charge balance pe = -3.723 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 463 - Density (g/cm3) = 0.99738 + Specific Conductance (uS/cm, 25 oC) = 458 + Density (g/cm3) = 0.99739 Activity of water = 1.000 - Ionic strength = 7.353e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.074e-03 - Total CO2 (mol/kg) = 6.571e-03 + Ionic strength = 7.353e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.074e-003 + Total CO2 (mol/kg) = 6.571e-003 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 - Total H = 1.110146e+02 - Total O = 5.552186e+01 + Iterations = 15 + Total H = 1.110146e+002 + Total O = 5.552186e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.597e-07 1.474e-07 -6.797 -6.831 -0.035 - OH- 7.440e-08 6.789e-08 -7.128 -7.168 -0.040 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -C(-4) 5.001e-04 - CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 -C(4) 6.571e-03 - HCO3- 4.955e-03 4.541e-03 -2.305 -2.343 -0.038 - CO2 1.503e-03 1.505e-03 -2.823 -2.822 0.001 - CaHCO3+ 1.066e-04 9.766e-05 -3.972 -4.010 -0.038 - CaCO3 4.083e-06 4.090e-06 -5.389 -5.388 0.001 - CO3-2 2.048e-06 1.445e-06 -5.689 -5.840 -0.152 -Ca 2.502e-03 - Ca+2 2.392e-03 1.686e-03 -2.621 -2.773 -0.152 - CaHCO3+ 1.066e-04 9.766e-05 -3.972 -4.010 -0.038 - CaCO3 4.083e-06 4.090e-06 -5.389 -5.388 0.001 - CaOH+ 2.076e-09 1.897e-09 -8.683 -8.722 -0.039 -H(0) 8.575e-10 - H2 4.287e-10 4.295e-10 -9.368 -9.367 0.001 -N(-3) 6.986e-05 - NH4+ 6.962e-05 6.338e-05 -4.157 -4.198 -0.041 - NH3 2.446e-07 2.450e-07 -6.612 -6.611 0.001 -N(0) 1.394e-07 - N2 6.970e-08 6.981e-08 -7.157 -7.156 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -62.351 -62.391 -0.040 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.704 -84.744 -0.040 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.647 -73.646 0.001 + H+ 1.597e-007 1.474e-007 -6.797 -6.831 -0.035 + OH- 7.440e-008 6.789e-008 -7.128 -7.168 -0.040 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 +C(-4) 5.001e-004 + CH4 5.001e-004 5.009e-004 -3.301 -3.300 0.001 +C(4) 6.571e-003 + HCO3- 4.955e-003 4.541e-003 -2.305 -2.343 -0.038 + CO2 1.503e-003 1.505e-003 -2.823 -2.822 0.001 + CaHCO3+ 1.066e-004 9.766e-005 -3.972 -4.010 -0.038 + CaCO3 4.083e-006 4.090e-006 -5.389 -5.388 0.001 + CO3-2 2.048e-006 1.445e-006 -5.689 -5.840 -0.152 +Ca 2.502e-003 + Ca+2 2.392e-003 1.686e-003 -2.621 -2.773 -0.152 + CaHCO3+ 1.066e-004 9.766e-005 -3.972 -4.010 -0.038 + CaCO3 4.083e-006 4.090e-006 -5.389 -5.388 0.001 + CaOH+ 2.076e-009 1.897e-009 -8.683 -8.722 -0.039 +H(0) 8.575e-010 + H2 4.287e-010 4.295e-010 -9.368 -9.367 0.001 +N(-3) 6.986e-005 + NH4+ 6.962e-005 6.338e-005 -4.157 -4.198 -0.041 + NH3 2.446e-007 2.450e-007 -6.612 -6.611 0.001 +N(0) 1.394e-007 + N2 6.970e-008 6.981e-008 -7.157 -7.156 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -62.351 -62.391 -0.040 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -84.704 -84.744 -0.040 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.647 -73.646 0.001 ------------------------------Saturation indices------------------------------- @@ -309,7 +359,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. - 2.000e-03 moles of the following reaction have been added: + 2.000e-003 moles of the following reaction have been added: Relative Reactant moles @@ -329,63 +379,63 @@ Reaction 1. Irreversible reaction defined in simulation 2. Elements Molality Moles - C 8.071e-03 8.071e-03 - Ca 2.502e-03 2.502e-03 - N 1.400e-04 1.400e-04 + C 8.071e-003 8.071e-003 + Ca 2.502e-003 2.502e-003 + N 1.400e-004 1.400e-004 ----------------------------Description of solution---------------------------- pH = 6.728 Charge balance pe = -3.644 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 470 + Specific Conductance (uS/cm, 25 oC) = 460 Density (g/cm3) = 0.99740 Activity of water = 1.000 - Ionic strength = 7.422e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.144e-03 - Total CO2 (mol/kg) = 7.071e-03 + Ionic strength = 7.422e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.144e-003 + Total CO2 (mol/kg) = 7.071e-003 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110169e+02 - Total O = 5.552286e+01 + Iterations = 16 + Total H = 1.110169e+002 + Total O = 5.552286e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.026e-07 1.869e-07 -6.693 -6.728 -0.035 - OH- 5.871e-08 5.355e-08 -7.231 -7.271 -0.040 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -C(-4) 1.000e-03 - CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 -C(4) 7.071e-03 - HCO3- 5.026e-03 4.604e-03 -2.299 -2.337 -0.038 - CO2 1.932e-03 1.935e-03 -2.714 -2.713 0.001 - CaHCO3+ 1.079e-04 9.886e-05 -3.967 -4.005 -0.038 - CaCO3 3.261e-06 3.266e-06 -5.487 -5.486 0.001 - CO3-2 1.640e-06 1.155e-06 -5.785 -5.937 -0.152 -Ca 2.502e-03 - Ca+2 2.391e-03 1.683e-03 -2.621 -2.774 -0.153 - CaHCO3+ 1.079e-04 9.886e-05 -3.967 -4.005 -0.038 - CaCO3 3.261e-06 3.266e-06 -5.487 -5.486 0.001 - CaOH+ 1.635e-09 1.494e-09 -8.786 -8.826 -0.039 -H(0) 9.576e-10 - H2 4.788e-10 4.796e-10 -9.320 -9.319 0.001 -N(-3) 1.398e-04 - NH4+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 - NH3 3.860e-07 3.867e-07 -6.413 -6.413 0.001 -N(0) 2.493e-07 - N2 1.247e-07 1.249e-07 -6.904 -6.904 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -62.399 -62.440 -0.040 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.800 -84.841 -0.040 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.743 -73.742 0.001 + H+ 2.026e-007 1.869e-007 -6.693 -6.728 -0.035 + OH- 5.871e-008 5.355e-008 -7.231 -7.271 -0.040 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 +C(-4) 1.000e-003 + CH4 1.000e-003 1.002e-003 -3.000 -2.999 0.001 +C(4) 7.071e-003 + HCO3- 5.026e-003 4.604e-003 -2.299 -2.337 -0.038 + CO2 1.932e-003 1.935e-003 -2.714 -2.713 0.001 + CaHCO3+ 1.079e-004 9.886e-005 -3.967 -4.005 -0.038 + CaCO3 3.261e-006 3.266e-006 -5.487 -5.486 0.001 + CO3-2 1.640e-006 1.155e-006 -5.785 -5.937 -0.152 +Ca 2.502e-003 + Ca+2 2.391e-003 1.683e-003 -2.621 -2.774 -0.153 + CaHCO3+ 1.079e-004 9.886e-005 -3.967 -4.005 -0.038 + CaCO3 3.261e-006 3.266e-006 -5.487 -5.486 0.001 + CaOH+ 1.635e-009 1.494e-009 -8.786 -8.826 -0.039 +H(0) 9.576e-010 + H2 4.788e-010 4.796e-010 -9.320 -9.319 0.001 +N(-3) 1.398e-004 + NH4+ 1.394e-004 1.268e-004 -3.856 -3.897 -0.041 + NH3 3.860e-007 3.867e-007 -6.413 -6.413 0.001 +N(0) 2.493e-007 + N2 1.247e-007 1.249e-007 -6.904 -6.904 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -62.399 -62.440 -0.040 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -84.800 -84.841 -0.040 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.743 -73.742 0.001 ------------------------------Saturation indices------------------------------- @@ -410,7 +460,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. - 3.000e-03 moles of the following reaction have been added: + 3.000e-003 moles of the following reaction have been added: Relative Reactant moles @@ -427,79 +477,79 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres - Gas volume: 1.91e-03 liters - Molar volume: 2.22e+01 liters/mole + Gas volume: 3.01e-003 liters + Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) 0.01 1.030e+00 0.000e+00 8.036e-05 8.036e-05 -CO2(g) -1.16 6.932e-02 0.000e+00 5.406e-06 5.406e-06 -N2(g) -3.50 3.151e-04 0.000e+00 2.458e-08 2.458e-08 -NH3(g) -8.09 8.187e-09 0.000e+00 6.386e-13 6.386e-13 +CH4(g) -0.00 9.996e-001 0.000e+000 1.228e-004 1.228e-004 +CO2(g) -1.16 6.922e-002 0.000e+000 8.507e-006 8.507e-006 +H2O(g) -1.51 3.090e-002 0.000e+000 3.797e-006 3.797e-006 +N2(g) -3.49 3.228e-004 0.000e+000 3.967e-008 3.967e-008 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 8.985e-03 8.985e-03 - Ca 2.502e-03 2.502e-03 - N 2.100e-04 2.100e-04 + C 8.940e-003 8.939e-003 + Ca 2.502e-003 2.502e-003 + N 2.099e-004 2.099e-004 ----------------------------Description of solution---------------------------- - pH = 6.648 Charge balance - pe = -3.572 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 478 - Density (g/cm3) = 0.99740 + pH = 6.649 Charge balance + pe = -3.571 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 463 + Density (g/cm3) = 0.99741 Activity of water = 1.000 - Ionic strength = 7.491e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.214e-03 - Total CO2 (mol/kg) = 7.565e-03 + Ionic strength = 7.491e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.214e-003 + Total CO2 (mol/kg) = 7.562e-003 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.110187e+02 - Total O = 5.552385e+01 + Iterations = 27 + Total H = 1.110186e+002 + Total O = 5.552384e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.438e-07 2.249e-07 -6.613 -6.648 -0.035 - OH- 4.882e-08 4.451e-08 -7.311 -7.352 -0.040 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -C(-4) 1.420e-03 - CH4 1.420e-03 1.422e-03 -2.848 -2.847 0.001 -C(4) 7.565e-03 - HCO3- 5.096e-03 4.667e-03 -2.293 -2.331 -0.038 - CO2 2.356e-03 2.360e-03 -2.628 -2.627 0.001 - CaHCO3+ 1.092e-04 1.000e-04 -3.962 -4.000 -0.038 - CaCO3 2.742e-06 2.747e-06 -5.562 -5.561 0.001 - CO3-2 1.384e-06 9.733e-07 -5.859 -6.012 -0.153 -Ca 2.502e-03 - Ca+2 2.390e-03 1.680e-03 -2.622 -2.775 -0.153 - CaHCO3+ 1.092e-04 1.000e-04 -3.962 -4.000 -0.038 - CaCO3 2.742e-06 2.747e-06 -5.562 -5.561 0.001 - CaOH+ 1.357e-09 1.240e-09 -8.867 -8.907 -0.039 -H(0) 9.947e-10 - H2 4.974e-10 4.982e-10 -9.303 -9.303 0.001 -N(-3) 2.096e-04 - NH4+ 2.091e-04 1.902e-04 -3.680 -3.721 -0.041 - NH3 4.813e-07 4.821e-07 -6.318 -6.317 0.001 -N(0) 3.457e-07 - N2 1.729e-07 1.732e-07 -6.762 -6.762 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -62.433 -62.474 -0.041 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.851 -84.891 -0.041 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.776 -73.775 0.001 + H+ 2.435e-007 2.246e-007 -6.614 -6.649 -0.035 + OH- 4.888e-008 4.457e-008 -7.311 -7.351 -0.040 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 +C(-4) 1.377e-003 + CH4 1.377e-003 1.380e-003 -2.861 -2.860 0.001 +C(4) 7.562e-003 + HCO3- 5.096e-003 4.667e-003 -2.293 -2.331 -0.038 + CO2 2.353e-003 2.357e-003 -2.628 -2.628 0.001 + CaHCO3+ 1.092e-004 1.000e-004 -3.962 -4.000 -0.038 + CaCO3 2.746e-006 2.750e-006 -5.561 -5.561 0.001 + CO3-2 1.386e-006 9.746e-007 -5.858 -6.011 -0.153 +Ca 2.502e-003 + Ca+2 2.390e-003 1.680e-003 -2.622 -2.775 -0.153 + CaHCO3+ 1.092e-004 1.000e-004 -3.962 -4.000 -0.038 + CaCO3 2.746e-006 2.750e-006 -5.561 -5.561 0.001 + CaOH+ 1.359e-009 1.241e-009 -8.867 -8.906 -0.039 +H(0) 9.875e-010 + H2 4.938e-010 4.946e-010 -9.306 -9.306 0.001 +N(-3) 2.096e-004 + NH4+ 2.091e-004 1.902e-004 -3.680 -3.721 -0.041 + NH3 4.818e-007 4.826e-007 -6.317 -6.316 0.001 +N(0) 3.541e-007 + N2 1.771e-007 1.774e-007 -6.752 -6.751 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -62.423 -62.463 -0.041 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -84.837 -84.878 -0.041 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.769 -73.769 0.001 ------------------------------Saturation indices------------------------------- @@ -507,11 +557,11 @@ O(0) 0.000e+00 Aragonite -0.45 -8.79 -8.34 CaCO3 Calcite -0.31 -8.79 -8.48 CaCO3 - CH4(g) 0.01 -2.85 -2.86 CH4 + CH4(g) -0.00 -2.86 -2.86 CH4 CO2(g) -1.16 -2.63 -1.47 CO2 - H2(g) -6.15 -9.30 -3.15 H2 + H2(g) -6.16 -9.31 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -3.50 -6.76 -3.26 N2 + N2(g) -3.49 -6.75 -3.26 N2 NH3(g) -8.09 -6.32 1.77 NH3 O2(g) -70.88 -73.77 -2.89 O2 @@ -524,7 +574,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. - 4.000e-03 moles of the following reaction have been added: + 4.000e-003 moles of the following reaction have been added: Relative Reactant moles @@ -541,79 +591,79 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres - Gas volume: 1.43e-02 liters - Molar volume: 2.22e+01 liters/mole + Gas volume: 1.58e-002 liters + Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) 0.01 1.019e+00 0.000e+00 5.966e-04 5.966e-04 -CO2(g) -1.09 8.074e-02 0.000e+00 4.728e-05 4.728e-05 -N2(g) -3.32 4.773e-04 0.000e+00 2.795e-07 2.795e-07 -NH3(g) -8.02 9.476e-09 0.000e+00 5.549e-12 5.549e-12 +CH4(g) -0.01 9.880e-001 0.000e+000 6.390e-004 6.390e-004 +CO2(g) -1.09 8.060e-002 0.000e+000 5.213e-005 5.213e-005 +H2O(g) -1.51 3.090e-002 0.000e+000 1.998e-005 1.998e-005 +N2(g) -3.31 4.892e-004 0.000e+000 3.164e-007 3.164e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.427e-03 9.427e-03 - Ca 2.502e-03 2.502e-03 - N 2.795e-04 2.794e-04 + C 9.380e-003 9.379e-003 + Ca 2.502e-003 2.502e-003 + N 2.794e-004 2.794e-004 ----------------------------Description of solution---------------------------- pH = 6.588 Charge balance pe = -3.502 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 485 + Specific Conductance (uS/cm, 25 oC) = 466 Density (g/cm3) = 0.99741 Activity of water = 1.000 - Ionic strength = 7.558e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 5.283e-03 - Total CO2 (mol/kg) = 8.023e-03 + Ionic strength = 7.558e-003 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 5.283e-003 + Total CO2 (mol/kg) = 8.018e-003 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110189e+02 - Total O = 5.552477e+01 + Iterations = 23 + Total H = 1.110187e+002 + Total O = 5.552474e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.803e-07 2.585e-07 -6.552 -6.588 -0.035 - OH- 4.248e-08 3.872e-08 -7.372 -7.412 -0.040 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -C(-4) 1.404e-03 - CH4 1.404e-03 1.406e-03 -2.853 -2.852 0.001 -C(4) 8.023e-03 - HCO3- 5.165e-03 4.728e-03 -2.287 -2.325 -0.038 - CO2 2.744e-03 2.749e-03 -2.562 -2.561 0.001 - CaHCO3+ 1.105e-04 1.012e-04 -3.957 -3.995 -0.038 - CaCO3 2.412e-06 2.417e-06 -5.618 -5.617 0.001 - CO3-2 1.221e-06 8.579e-07 -5.913 -6.067 -0.153 -Ca 2.502e-03 - Ca+2 2.389e-03 1.677e-03 -2.622 -2.775 -0.154 - CaHCO3+ 1.105e-04 1.012e-04 -3.957 -3.995 -0.038 - CaCO3 2.412e-06 2.417e-06 -5.618 -5.617 0.001 - CaOH+ 1.179e-09 1.076e-09 -8.928 -8.968 -0.040 -H(0) 9.548e-10 - H2 4.774e-10 4.782e-10 -9.321 -9.320 0.001 -N(-3) 2.789e-04 - NH4+ 2.784e-04 2.531e-04 -3.555 -3.597 -0.041 - NH3 5.570e-07 5.580e-07 -6.254 -6.253 0.001 -N(0) 5.237e-07 - N2 2.619e-07 2.623e-07 -6.582 -6.581 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -62.377 -62.418 -0.041 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.777 -84.817 -0.041 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.740 -73.739 0.001 + H+ 2.799e-007 2.581e-007 -6.553 -6.588 -0.035 + OH- 4.255e-008 3.879e-008 -7.371 -7.411 -0.040 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 +C(-4) 1.361e-003 + CH4 1.361e-003 1.364e-003 -2.866 -2.865 0.001 +C(4) 8.018e-003 + HCO3- 5.165e-003 4.728e-003 -2.287 -2.325 -0.038 + CO2 2.739e-003 2.744e-003 -2.562 -2.562 0.001 + CaHCO3+ 1.105e-004 1.012e-004 -3.957 -3.995 -0.038 + CaCO3 2.417e-006 2.421e-006 -5.617 -5.616 0.001 + CO3-2 1.224e-006 8.593e-007 -5.912 -6.066 -0.153 +Ca 2.502e-003 + Ca+2 2.389e-003 1.677e-003 -2.622 -2.775 -0.154 + CaHCO3+ 1.105e-004 1.012e-004 -3.957 -3.995 -0.038 + CaCO3 2.417e-006 2.421e-006 -5.617 -5.616 0.001 + CaOH+ 1.181e-009 1.078e-009 -8.928 -8.967 -0.040 +H(0) 9.479e-010 + H2 4.739e-010 4.748e-010 -9.324 -9.324 0.001 +N(-3) 2.788e-004 + NH4+ 2.783e-004 2.530e-004 -3.556 -3.597 -0.041 + NH3 5.578e-007 5.588e-007 -6.254 -6.253 0.001 +N(0) 5.367e-007 + N2 2.684e-007 2.688e-007 -6.571 -6.571 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -62.366 -62.407 -0.041 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -84.763 -84.803 -0.041 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.734 -73.733 0.001 ------------------------------Saturation indices------------------------------- @@ -621,13 +671,13 @@ O(0) 0.000e+00 Aragonite -0.51 -8.84 -8.34 CaCO3 Calcite -0.36 -8.84 -8.48 CaCO3 - CH4(g) 0.01 -2.85 -2.86 CH4 + CH4(g) -0.01 -2.87 -2.86 CH4 CO2(g) -1.09 -2.56 -1.47 CO2 H2(g) -6.17 -9.32 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -3.32 -6.58 -3.26 N2 + N2(g) -3.31 -6.57 -3.26 N2 NH3(g) -8.02 -6.25 1.77 NH3 - O2(g) -70.85 -73.74 -2.89 O2 + O2(g) -70.84 -73.73 -2.89 O2 Reaction step 5. @@ -638,7 +688,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. - 8.000e-03 moles of the following reaction have been added: + 8.000e-003 moles of the following reaction have been added: Relative Reactant moles @@ -655,93 +705,93 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres - Gas volume: 6.67e-02 liters - Molar volume: 2.22e+01 liters/mole + Gas volume: 6.99e-002 liters + Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -0.01 9.758e-01 0.000e+00 2.659e-03 2.659e-03 -CO2(g) -0.91 1.230e-01 0.000e+00 3.351e-04 3.351e-04 -N2(g) -2.90 1.257e-03 0.000e+00 3.425e-06 3.425e-06 -NH3(g) -7.89 1.292e-08 0.000e+00 3.520e-11 3.520e-11 +CH4(g) -0.02 9.453e-001 0.000e+000 2.701e-003 2.701e-003 +CO2(g) -0.91 1.226e-001 0.000e+000 3.502e-004 3.502e-004 +H2O(g) -1.51 3.090e-002 0.000e+000 8.828e-005 8.828e-005 +N2(g) -2.89 1.290e-003 0.000e+000 3.686e-006 3.686e-006 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.108e-02 1.108e-02 - Ca 2.502e-03 2.502e-03 - N 5.532e-04 5.532e-04 + C 1.102e-002 1.102e-002 + Ca 2.502e-003 2.502e-003 + N 5.527e-004 5.526e-004 ----------------------------Description of solution---------------------------- - pH = 6.426 Charge balance + pH = 6.428 Charge balance pe = -3.316 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 515 - Density (g/cm3) = 0.99741 + Specific Conductance (uS/cm, 25 oC) = 476 + Density (g/cm3) = 0.99742 Activity of water = 1.000 - Ionic strength = 7.823e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 5.556e-03 - Total CO2 (mol/kg) = 9.733e-03 + Ionic strength = 7.822e-003 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 5.556e-003 + Total CO2 (mol/kg) = 9.718e-003 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.110195e+02 - Total O = 5.552819e+01 + Iterations = 22 + Total H = 1.110191e+002 + Total O = 5.552807e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 4.068e-07 3.747e-07 -6.391 -6.426 -0.036 - OH- 2.935e-08 2.671e-08 -7.532 -7.573 -0.041 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -C(-4) 1.344e-03 - CH4 1.344e-03 1.347e-03 -2.871 -2.871 0.001 -C(4) 9.733e-03 - HCO3- 5.435e-03 4.969e-03 -2.265 -2.304 -0.039 - CO2 4.180e-03 4.187e-03 -2.379 -2.378 0.001 - CaHCO3+ 1.155e-04 1.056e-04 -3.938 -3.977 -0.039 - CaCO3 1.736e-06 1.740e-06 -5.760 -5.760 0.001 - CO3-2 8.902e-07 6.219e-07 -6.051 -6.206 -0.156 -Ca 2.502e-03 - Ca+2 2.385e-03 1.665e-03 -2.623 -2.779 -0.156 - CaHCO3+ 1.155e-04 1.056e-04 -3.938 -3.977 -0.039 - CaCO3 1.736e-06 1.740e-06 -5.760 -5.760 0.001 - CaOH+ 8.088e-10 7.373e-10 -9.092 -9.132 -0.040 -H(0) 8.501e-10 - H2 4.251e-10 4.258e-10 -9.372 -9.371 0.001 -N(-3) 5.518e-04 - NH4+ 5.510e-04 5.003e-04 -3.259 -3.301 -0.042 - NH3 7.594e-07 7.608e-07 -6.120 -6.119 0.001 -N(0) 1.379e-06 - N2 6.895e-07 6.907e-07 -6.161 -6.161 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -62.252 -62.293 -0.041 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.601 -84.642 -0.041 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.639 -73.639 0.001 + H+ 4.054e-007 3.734e-007 -6.392 -6.428 -0.036 + OH- 2.945e-008 2.680e-008 -7.531 -7.572 -0.041 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 +C(-4) 1.302e-003 + CH4 1.302e-003 1.305e-003 -2.885 -2.884 0.001 +C(4) 9.718e-003 + HCO3- 5.435e-003 4.968e-003 -2.265 -2.304 -0.039 + CO2 4.165e-003 4.173e-003 -2.380 -2.380 0.001 + CaHCO3+ 1.155e-004 1.056e-004 -3.938 -3.977 -0.039 + CaCO3 1.742e-006 1.745e-006 -5.759 -5.758 0.001 + CO3-2 8.931e-007 6.240e-007 -6.049 -6.205 -0.156 +Ca 2.502e-003 + Ca+2 2.385e-003 1.665e-003 -2.623 -2.779 -0.156 + CaHCO3+ 1.155e-004 1.056e-004 -3.938 -3.977 -0.039 + CaCO3 1.742e-006 1.745e-006 -5.759 -5.758 0.001 + CaOH+ 8.116e-010 7.398e-010 -9.091 -9.131 -0.040 +H(0) 8.441e-010 + H2 4.221e-010 4.228e-010 -9.375 -9.374 0.001 +N(-3) 5.512e-004 + NH4+ 5.505e-004 4.997e-004 -3.259 -3.301 -0.042 + NH3 7.613e-007 7.626e-007 -6.118 -6.118 0.001 +N(0) 1.415e-006 + N2 7.076e-007 7.089e-007 -6.150 -6.149 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -62.240 -62.281 -0.041 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -84.586 -84.628 -0.041 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.633 -73.633 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.65 -8.98 -8.34 CaCO3 - Calcite -0.51 -8.98 -8.48 CaCO3 - CH4(g) -0.01 -2.87 -2.86 CH4 + Calcite -0.50 -8.98 -8.48 CaCO3 + CH4(g) -0.02 -2.88 -2.86 CH4 CO2(g) -0.91 -2.38 -1.47 CO2 H2(g) -6.22 -9.37 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -2.90 -6.16 -3.26 N2 + N2(g) -2.89 -6.15 -3.26 N2 NH3(g) -7.89 -6.12 1.77 NH3 - O2(g) -70.75 -73.64 -2.89 O2 + O2(g) -70.74 -73.63 -2.89 O2 Reaction step 6. @@ -752,7 +802,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. - 1.600e-02 moles of the following reaction have been added: + 1.600e-002 moles of the following reaction have been added: Relative Reactant moles @@ -769,79 +819,79 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres - Gas volume: 1.83e-01 liters - Molar volume: 2.22e+01 liters/mole + Gas volume: 1.91e-001 liters + Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -0.04 9.042e-01 0.000e+00 6.775e-03 6.775e-03 -CO2(g) -0.72 1.925e-01 0.000e+00 1.442e-03 1.442e-03 -N2(g) -2.47 3.359e-03 0.000e+00 2.517e-05 2.517e-05 -NH3(g) -7.76 1.735e-08 0.000e+00 1.300e-10 1.300e-10 +CH4(g) -0.06 8.745e-001 0.000e+000 6.817e-003 6.817e-003 +CO2(g) -0.72 1.911e-001 0.000e+000 1.490e-003 1.490e-003 +H2O(g) -1.51 3.089e-002 0.000e+000 2.408e-004 2.408e-004 +N2(g) -2.46 3.448e-003 0.000e+000 2.687e-005 2.687e-005 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.385e-02 1.385e-02 - Ca 2.502e-03 2.502e-03 - N 1.070e-03 1.070e-03 + C 1.376e-002 1.376e-002 + Ca 2.502e-003 2.502e-003 + N 1.066e-003 1.066e-003 ----------------------------Description of solution---------------------------- - pH = 6.269 Charge balance - pe = -3.131 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 570 - Density (g/cm3) = 0.99743 + pH = 6.272 Charge balance + pe = -3.132 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 495 + Density (g/cm3) = 0.99745 Activity of water = 1.000 - Ionic strength = 8.320e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.070e-03 - Total CO2 (mol/kg) = 1.261e-02 + Ionic strength = 8.317e-003 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 6.067e-003 + Total CO2 (mol/kg) = 1.256e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 - Total H = 1.110207e+02 - Total O = 5.553398e+01 + Total H = 1.110200e+002 + Total O = 5.553364e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 5.850e-07 5.377e-07 -6.233 -6.269 -0.037 - OH- 2.050e-08 1.861e-08 -7.688 -7.730 -0.042 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -C(-4) 1.246e-03 - CH4 1.246e-03 1.248e-03 -2.905 -2.904 0.001 -C(4) 1.261e-02 - CO2 6.541e-03 6.553e-03 -2.184 -2.184 0.001 - HCO3- 5.941e-03 5.419e-03 -2.226 -2.266 -0.040 - CaHCO3+ 1.246e-04 1.136e-04 -3.905 -3.945 -0.040 - CaCO3 1.302e-06 1.304e-06 -5.885 -5.885 0.001 - CO3-2 6.830e-07 4.726e-07 -6.166 -6.326 -0.160 -Ca 2.502e-03 - Ca+2 2.376e-03 1.643e-03 -2.624 -2.784 -0.160 - CaHCO3+ 1.246e-04 1.136e-04 -3.905 -3.945 -0.040 - CaCO3 1.302e-06 1.304e-06 -5.885 -5.885 0.001 - CaOH+ 5.575e-10 5.070e-10 -9.254 -9.295 -0.041 -H(0) 7.456e-10 - H2 3.728e-10 3.735e-10 -9.429 -9.428 0.001 -N(-3) 1.066e-03 - NH4+ 1.065e-03 9.641e-04 -2.973 -3.016 -0.043 - NH3 1.020e-06 1.022e-06 -5.991 -5.991 0.001 -N(0) 3.685e-06 - N2 1.842e-06 1.846e-06 -5.735 -5.734 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -62.109 -62.151 -0.043 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.401 -84.444 -0.043 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.526 -73.525 0.001 + H+ 5.813e-007 5.343e-007 -6.236 -6.272 -0.037 + OH- 2.063e-008 1.873e-008 -7.685 -7.727 -0.042 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +C(-4) 1.205e-003 + CH4 1.205e-003 1.207e-003 -2.919 -2.918 0.001 +C(4) 1.256e-002 + CO2 6.495e-003 6.508e-003 -2.187 -2.187 0.001 + HCO3- 5.938e-003 5.416e-003 -2.226 -2.266 -0.040 + CaHCO3+ 1.245e-004 1.135e-004 -3.905 -3.945 -0.040 + CaCO3 1.310e-006 1.312e-006 -5.883 -5.882 0.001 + CO3-2 6.870e-007 4.754e-007 -6.163 -6.323 -0.160 +Ca 2.502e-003 + Ca+2 2.376e-003 1.643e-003 -2.624 -2.784 -0.160 + CaHCO3+ 1.245e-004 1.135e-004 -3.905 -3.945 -0.040 + CaCO3 1.310e-006 1.312e-006 -5.883 -5.882 0.001 + CaOH+ 5.612e-010 5.103e-010 -9.251 -9.292 -0.041 +H(0) 7.407e-010 + H2 3.704e-010 3.711e-010 -9.431 -9.431 0.001 +N(-3) 1.063e-003 + NH4+ 1.062e-003 9.610e-004 -2.974 -3.017 -0.043 + NH3 1.023e-006 1.025e-006 -5.990 -5.989 0.001 +N(0) 3.782e-006 + N2 1.891e-006 1.895e-006 -5.723 -5.722 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -62.096 -62.138 -0.043 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -84.385 -84.428 -0.043 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.520 -73.519 0.001 ------------------------------Saturation indices------------------------------- @@ -849,11 +899,11 @@ O(0) 0.000e+00 Aragonite -0.77 -9.11 -8.34 CaCO3 Calcite -0.63 -9.11 -8.48 CaCO3 - CH4(g) -0.04 -2.90 -2.86 CH4 - CO2(g) -0.72 -2.18 -1.47 CO2 + CH4(g) -0.06 -2.92 -2.86 CH4 + CO2(g) -0.72 -2.19 -1.47 CO2 H2(g) -6.28 -9.43 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -2.47 -5.73 -3.26 N2 + N2(g) -2.46 -5.72 -3.26 N2 NH3(g) -7.76 -5.99 1.77 NH3 O2(g) -70.63 -73.52 -2.89 O2 @@ -866,7 +916,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. - 3.200e-02 moles of the following reaction have been added: + 3.200e-002 moles of the following reaction have been added: Relative Reactant moles @@ -883,91 +933,91 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres - Gas volume: 4.56e-01 liters - Molar volume: 2.22e+01 liters/mole + Gas volume: 4.74e-001 liters + Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -0.09 8.051e-01 0.000e+00 1.502e-02 1.502e-02 -CO2(g) -0.54 2.859e-01 0.000e+00 5.333e-03 5.333e-03 -N2(g) -2.05 8.992e-03 0.000e+00 1.677e-04 1.677e-04 -NH3(g) -7.63 2.343e-08 0.000e+00 4.372e-10 4.372e-10 +CH4(g) -0.11 7.777e-001 0.000e+000 1.507e-002 1.507e-002 +CO2(g) -0.55 2.823e-001 0.000e+000 5.468e-003 5.468e-003 +H2O(g) -1.51 3.089e-002 0.000e+000 5.984e-004 5.984e-004 +N2(g) -2.04 9.143e-003 0.000e+000 1.771e-004 1.771e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.772e-02 1.772e-02 - Ca 2.502e-03 2.502e-03 - N 1.905e-03 1.905e-03 + C 1.754e-002 1.754e-002 + Ca 2.502e-003 2.502e-003 + N 1.886e-003 1.886e-003 ----------------------------Description of solution---------------------------- - pH = 6.152 Charge balance - pe = -2.985 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 659 - Density (g/cm3) = 0.99745 + pH = 6.156 Charge balance + pe = -2.988 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 526 + Density (g/cm3) = 0.99749 Activity of water = 1.000 - Ionic strength = 9.121e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.899e-03 - Total CO2 (mol/kg) = 1.661e-02 + Ionic strength = 9.102e-003 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 6.880e-003 + Total CO2 (mol/kg) = 1.647e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.110231e+02 - Total O = 5.554219e+01 + Iterations = 19 + Total H = 1.110217e+002 + Total O = 5.554133e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 7.692e-07 7.048e-07 -6.114 -6.152 -0.038 - OH- 1.571e-08 1.420e-08 -7.804 -7.848 -0.044 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -C(-4) 1.109e-03 - CH4 1.109e-03 1.111e-03 -2.955 -2.954 0.001 -C(4) 1.661e-02 - CO2 9.712e-03 9.733e-03 -2.013 -2.012 0.001 - HCO3- 6.756e-03 6.139e-03 -2.170 -2.212 -0.042 - CaHCO3+ 1.387e-04 1.261e-04 -3.858 -3.899 -0.042 - CaCO3 1.102e-06 1.104e-06 -5.958 -5.957 0.001 - CO3-2 5.992e-07 4.085e-07 -6.222 -6.389 -0.166 -Ca 2.502e-03 - Ca+2 2.362e-03 1.609e-03 -2.627 -2.793 -0.167 - CaHCO3+ 1.387e-04 1.261e-04 -3.858 -3.899 -0.042 - CaCO3 1.102e-06 1.104e-06 -5.958 -5.957 0.001 - CaOH+ 4.182e-10 3.788e-10 -9.379 -9.422 -0.043 -H(0) 6.560e-10 - H2 3.280e-10 3.287e-10 -9.484 -9.483 0.001 -N(-3) 1.895e-03 - NH4+ 1.893e-03 1.707e-03 -2.723 -2.768 -0.045 - NH3 1.377e-06 1.380e-06 -5.861 -5.860 0.001 -N(0) 9.862e-06 - N2 4.931e-06 4.941e-06 -5.307 -5.306 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.927 -61.972 -0.044 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.164 -84.209 -0.044 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.415 -73.414 0.001 + H+ 7.614e-007 6.978e-007 -6.118 -6.156 -0.038 + OH- 1.586e-008 1.434e-008 -7.800 -7.843 -0.044 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +C(-4) 1.071e-003 + CH4 1.071e-003 1.074e-003 -2.970 -2.969 0.001 +C(4) 1.647e-002 + CO2 9.589e-003 9.610e-003 -2.018 -2.017 0.001 + HCO3- 6.738e-003 6.123e-003 -2.171 -2.213 -0.042 + CaHCO3+ 1.384e-004 1.258e-004 -3.859 -3.900 -0.042 + CaCO3 1.111e-006 1.113e-006 -5.954 -5.953 0.001 + CO3-2 6.034e-007 4.115e-007 -6.219 -6.386 -0.166 +Ca 2.502e-003 + Ca+2 2.363e-003 1.610e-003 -2.627 -2.793 -0.167 + CaHCO3+ 1.384e-004 1.258e-004 -3.859 -3.900 -0.042 + CaCO3 1.111e-006 1.113e-006 -5.954 -5.953 0.001 + CaOH+ 4.226e-010 3.828e-010 -9.374 -9.417 -0.043 +H(0) 6.524e-010 + H2 3.262e-010 3.269e-010 -9.487 -9.486 0.001 +N(-3) 1.876e-003 + NH4+ 1.875e-003 1.690e-003 -2.727 -2.772 -0.045 + NH3 1.377e-006 1.380e-006 -5.861 -5.860 0.001 +N(0) 1.003e-005 + N2 5.014e-006 5.025e-006 -5.300 -5.299 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.916 -61.960 -0.044 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -84.150 -84.195 -0.044 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.410 -73.409 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.85 -9.18 -8.34 CaCO3 + Aragonite -0.84 -9.18 -8.34 CaCO3 Calcite -0.70 -9.18 -8.48 CaCO3 - CH4(g) -0.09 -2.95 -2.86 CH4 - CO2(g) -0.54 -2.01 -1.47 CO2 - H2(g) -6.33 -9.48 -3.15 H2 + CH4(g) -0.11 -2.97 -2.86 CH4 + CO2(g) -0.55 -2.02 -1.47 CO2 + H2(g) -6.34 -9.49 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -2.05 -5.31 -3.26 N2 + N2(g) -2.04 -5.30 -3.26 N2 NH3(g) -7.63 -5.86 1.77 NH3 O2(g) -70.52 -73.41 -2.89 O2 @@ -980,7 +1030,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. - 6.400e-02 moles of the following reaction have been added: + 6.400e-002 moles of the following reaction have been added: Relative Reactant moles @@ -997,79 +1047,79 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres - Gas volume: 1.10e+00 liters - Molar volume: 2.22e+01 liters/mole + Gas volume: 1.14e+000 liters + Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -0.15 7.052e-01 0.000e+00 3.167e-02 3.167e-02 -CO2(g) -0.42 3.760e-01 0.000e+00 1.689e-02 1.689e-02 -N2(g) -1.73 1.883e-02 0.000e+00 8.456e-04 8.456e-04 -NH3(g) -7.54 2.911e-08 0.000e+00 1.307e-09 1.307e-09 +CH4(g) -0.17 6.815e-001 0.000e+000 3.172e-002 3.172e-002 +CO2(g) -0.43 3.688e-001 0.000e+000 1.717e-002 1.717e-002 +H2O(g) -1.51 3.089e-002 0.000e+000 1.438e-003 1.438e-003 +N2(g) -1.73 1.876e-002 0.000e+000 8.731e-004 8.731e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.151e-02 2.151e-02 - Ca 2.502e-03 2.502e-03 - N 2.789e-03 2.789e-03 + C 2.118e-002 2.118e-002 + Ca 2.502e-003 2.502e-003 + N 2.734e-003 2.734e-003 ----------------------------Description of solution---------------------------- - pH = 6.083 Charge balance - pe = -2.895 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 752 - Density (g/cm3) = 0.99748 + pH = 6.089 Charge balance + pe = -2.899 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 557 + Density (g/cm3) = 0.99753 Activity of water = 1.000 - Ionic strength = 9.965e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 7.773e-03 - Total CO2 (mol/kg) = 2.054e-02 + Ionic strength = 9.912e-003 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 7.718e-003 + Total CO2 (mol/kg) = 2.024e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.070e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110272e+02 - Total O = 5.555108e+01 + Iterations = 21 + Total H = 1.110241e+002 + Total O = 5.554909e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 9.035e-07 8.254e-07 -6.044 -6.083 -0.039 - OH- 1.346e-08 1.212e-08 -7.871 -7.916 -0.046 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -C(-4) 9.712e-04 - CH4 9.712e-04 9.734e-04 -3.013 -3.012 0.001 -C(4) 2.054e-02 - CO2 1.277e-02 1.280e-02 -1.894 -1.893 0.001 - HCO3- 7.616e-03 6.895e-03 -2.118 -2.161 -0.043 - CaHCO3+ 1.532e-04 1.387e-04 -3.815 -3.858 -0.043 - CaCO3 1.035e-06 1.037e-06 -5.985 -5.984 0.001 - CO3-2 5.831e-07 3.917e-07 -6.234 -6.407 -0.173 -Ca 2.502e-03 - Ca+2 2.348e-03 1.576e-03 -2.629 -2.802 -0.173 - CaHCO3+ 1.532e-04 1.387e-04 -3.815 -3.858 -0.043 - CaCO3 1.035e-06 1.037e-06 -5.985 -5.984 0.001 - CaOH+ 3.511e-10 3.168e-10 -9.455 -9.499 -0.045 -H(0) 5.924e-10 - H2 2.962e-10 2.969e-10 -9.528 -9.527 0.001 -N(-3) 2.768e-03 - NH4+ 2.767e-03 2.483e-03 -2.558 -2.605 -0.047 - NH3 1.710e-06 1.714e-06 -5.767 -5.766 0.001 -N(0) 2.065e-05 - N2 1.032e-05 1.035e-05 -4.986 -4.985 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.767 -61.814 -0.046 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.960 -84.006 -0.046 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.327 -73.326 0.001 + H+ 8.922e-007 8.152e-007 -6.050 -6.089 -0.039 + OH- 1.363e-008 1.227e-008 -7.866 -7.911 -0.046 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +C(-4) 9.387e-004 + CH4 9.387e-004 9.408e-004 -3.027 -3.027 0.001 +C(4) 2.024e-002 + CO2 1.253e-002 1.256e-002 -1.902 -1.901 0.001 + HCO3- 7.562e-003 6.847e-003 -2.121 -2.164 -0.043 + CaHCO3+ 1.523e-004 1.379e-004 -3.817 -3.861 -0.043 + CaCO3 1.042e-006 1.044e-006 -5.982 -5.981 0.001 + CO3-2 5.858e-007 3.939e-007 -6.232 -6.405 -0.172 +Ca 2.502e-003 + Ca+2 2.349e-003 1.578e-003 -2.629 -2.802 -0.173 + CaHCO3+ 1.523e-004 1.379e-004 -3.817 -3.861 -0.043 + CaCO3 1.042e-006 1.044e-006 -5.982 -5.981 0.001 + CaOH+ 3.559e-010 3.211e-010 -9.449 -9.493 -0.045 +H(0) 5.902e-010 + H2 2.951e-010 2.958e-010 -9.530 -9.529 0.001 +N(-3) 2.713e-003 + NH4+ 2.712e-003 2.434e-003 -2.567 -2.614 -0.047 + NH3 1.698e-006 1.702e-006 -5.770 -5.769 0.001 +N(0) 2.057e-005 + N2 1.028e-005 1.031e-005 -4.988 -4.987 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.760 -61.807 -0.046 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.952 -83.998 -0.046 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.323 -73.322 0.001 ------------------------------Saturation indices------------------------------- @@ -1077,13 +1127,13 @@ O(0) 0.000e+00 Aragonite -0.87 -9.21 -8.34 CaCO3 Calcite -0.73 -9.21 -8.48 CaCO3 - CH4(g) -0.15 -3.01 -2.86 CH4 - CO2(g) -0.42 -1.89 -1.47 CO2 + CH4(g) -0.17 -3.03 -2.86 CH4 + CO2(g) -0.43 -1.90 -1.47 CO2 H2(g) -6.38 -9.53 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.73 -4.99 -3.26 N2 NH3(g) -7.54 -5.77 1.77 NH3 - O2(g) -70.43 -73.33 -2.89 O2 + O2(g) -70.43 -73.32 -2.89 O2 Reaction step 9. @@ -1094,7 +1144,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. - 1.250e-01 moles of the following reaction have been added: + 1.250e-001 moles of the following reaction have been added: Relative Reactant moles @@ -1111,89 +1161,89 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres - Gas volume: 2.44e+00 liters - Molar volume: 2.22e+01 liters/mole + Gas volume: 2.52e+000 liters + Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -0.20 6.377e-01 0.000e+00 6.367e-02 6.367e-02 -CO2(g) -0.36 4.352e-01 0.000e+00 4.345e-02 4.345e-02 -N2(g) -1.57 2.715e-02 0.000e+00 2.711e-03 2.711e-03 -NH3(g) -7.50 3.187e-08 0.000e+00 3.182e-09 3.182e-09 +CH4(g) -0.21 6.175e-001 0.000e+000 6.373e-002 6.373e-002 +CO2(g) -0.37 4.249e-001 0.000e+000 4.385e-002 4.385e-002 +H2O(g) -1.51 3.089e-002 0.000e+000 3.188e-003 3.188e-003 +N2(g) -1.57 2.669e-002 0.000e+000 2.754e-003 2.754e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.396e-02 2.396e-02 - Ca 2.502e-03 2.502e-03 - N 3.328e-03 3.328e-03 + C 2.350e-002 2.350e-002 + Ca 2.502e-003 2.502e-003 + N 3.242e-003 3.242e-003 ----------------------------Description of solution---------------------------- - pH = 6.048 Charge balance - pe = -2.846 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 809 - Density (g/cm3) = 0.99750 - Activity of water = 0.999 - Ionic strength = 1.048e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.302e-03 - Total CO2 (mol/kg) = 2.308e-02 + pH = 6.054 Charge balance + pe = -2.851 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 576 + Density (g/cm3) = 0.99755 + Activity of water = 1.000 + Ionic strength = 1.040e-002 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 8.218e-003 + Total CO2 (mol/kg) = 2.265e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.331e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 - Total H = 1.110340e+02 - Total O = 5.555897e+01 + Iterations = 20 + Total H = 1.110274e+002 + Total O = 5.555497e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 9.825e-07 8.960e-07 -6.008 -6.048 -0.040 - OH- 1.243e-08 1.117e-08 -7.905 -7.952 -0.047 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -C(-4) 8.781e-04 - CH4 8.781e-04 8.802e-04 -3.056 -3.055 0.001 -C(4) 2.308e-02 - CO2 1.478e-02 1.482e-02 -1.830 -1.829 0.001 - HCO3- 8.137e-03 7.351e-03 -2.090 -2.134 -0.044 - CaHCO3+ 1.616e-04 1.460e-04 -3.791 -3.836 -0.044 - CaCO3 1.004e-06 1.006e-06 -5.998 -5.997 0.001 - CO3-2 5.776e-07 3.847e-07 -6.238 -6.415 -0.177 -Ca 2.502e-03 - Ca+2 2.339e-03 1.557e-03 -2.631 -2.808 -0.177 - CaHCO3+ 1.616e-04 1.460e-04 -3.791 -3.836 -0.044 - CaCO3 1.004e-06 1.006e-06 -5.998 -5.997 0.001 - CaOH+ 3.202e-10 2.883e-10 -9.495 -9.540 -0.046 -H(0) 5.569e-10 - H2 2.784e-10 2.791e-10 -9.555 -9.554 0.001 -N(-3) 3.298e-03 - NH4+ 3.296e-03 2.951e-03 -2.482 -2.530 -0.048 - NH3 1.872e-06 1.877e-06 -5.728 -5.727 0.001 -N(0) 2.977e-05 - N2 1.489e-05 1.492e-05 -4.827 -4.826 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.682 -61.730 -0.047 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.848 -83.896 -0.047 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.273 -73.272 0.001 + H+ 9.687e-007 8.836e-007 -6.014 -6.054 -0.040 + OH- 1.260e-008 1.132e-008 -7.900 -7.946 -0.046 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +C(-4) 8.504e-004 + CH4 8.504e-004 8.524e-004 -3.070 -3.069 0.001 +C(4) 2.265e-002 + CO2 1.443e-002 1.447e-002 -1.841 -1.840 0.001 + HCO3- 8.053e-003 7.278e-003 -2.094 -2.138 -0.044 + CaHCO3+ 1.603e-004 1.449e-004 -3.795 -3.839 -0.044 + CaCO3 1.010e-006 1.012e-006 -5.996 -5.995 0.001 + CO3-2 5.791e-007 3.862e-007 -6.237 -6.413 -0.176 +Ca 2.502e-003 + Ca+2 2.341e-003 1.560e-003 -2.631 -2.807 -0.176 + CaHCO3+ 1.603e-004 1.449e-004 -3.795 -3.839 -0.044 + CaCO3 1.010e-006 1.012e-006 -5.996 -5.995 0.001 + CaOH+ 3.252e-010 2.929e-010 -9.488 -9.533 -0.046 +H(0) 5.558e-010 + H2 2.779e-010 2.785e-010 -9.556 -9.555 0.001 +N(-3) 3.213e-003 + NH4+ 3.211e-003 2.876e-003 -2.493 -2.541 -0.048 + NH3 1.850e-006 1.855e-006 -5.733 -5.732 0.001 +N(0) 2.926e-005 + N2 1.463e-005 1.467e-005 -4.835 -4.834 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.679 -61.726 -0.047 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.844 -83.891 -0.047 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.271 -73.270 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.89 -9.22 -8.34 CaCO3 + Aragonite -0.88 -9.22 -8.34 CaCO3 Calcite -0.74 -9.22 -8.48 CaCO3 - CH4(g) -0.20 -3.06 -2.86 CH4 - CO2(g) -0.36 -1.83 -1.47 CO2 - H2(g) -6.40 -9.55 -3.15 H2 + CH4(g) -0.21 -3.07 -2.86 CH4 + CO2(g) -0.37 -1.84 -1.47 CO2 + H2(g) -6.41 -9.56 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.57 -4.83 -3.26 N2 NH3(g) -7.50 -5.73 1.77 NH3 @@ -1208,7 +1258,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. - 2.500e-01 moles of the following reaction have been added: + 2.500e-001 moles of the following reaction have been added: Relative Reactant moles @@ -1225,79 +1275,79 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres - Gas volume: 5.29e+00 liters - Molar volume: 2.22e+01 liters/mole + Gas volume: 5.45e+000 liters + Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -0.22 5.988e-01 0.000e+00 1.294e-01 1.294e-01 -CO2(g) -0.33 4.690e-01 0.000e+00 1.013e-01 1.013e-01 -N2(g) -1.49 3.216e-02 0.000e+00 6.949e-03 6.949e-03 -NH3(g) -7.48 3.294e-08 0.000e+00 7.117e-09 7.117e-09 +CH4(g) -0.24 5.809e-001 0.000e+000 1.295e-001 1.295e-001 +CO2(g) -0.34 4.569e-001 0.000e+000 1.018e-001 1.018e-001 +H2O(g) -1.51 3.089e-002 0.000e+000 6.884e-003 6.884e-003 +N2(g) -1.50 3.141e-002 0.000e+000 7.000e-003 7.000e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.532e-02 2.532e-02 - Ca 2.502e-03 2.502e-03 - N 3.602e-03 3.602e-03 + C 2.478e-002 2.478e-002 + Ca 2.502e-003 2.502e-003 + N 3.500e-003 3.500e-003 ----------------------------Description of solution---------------------------- - pH = 6.029 Charge balance - pe = -2.819 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 837 - Density (g/cm3) = 0.99750 + pH = 6.035 Charge balance + pe = -2.825 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 586 + Density (g/cm3) = 0.99756 Activity of water = 0.999 - Ionic strength = 1.074e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.570e-03 - Total CO2 (mol/kg) = 2.450e-02 + Ionic strength = 1.064e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 8.470e-003 + Total CO2 (mol/kg) = 2.398e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.075e-10 + Electrical balance (eq) = -1.006e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 - Total H = 1.110473e+02 - Total O = 5.556816e+01 + Total H = 1.110333e+002 + Total O = 5.556032e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.028e-06 9.364e-07 -5.988 -6.029 -0.040 - OH- 1.191e-08 1.069e-08 -7.924 -7.971 -0.047 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -C(-4) 8.246e-04 - CH4 8.246e-04 8.266e-04 -3.084 -3.083 0.001 -C(4) 2.450e-02 - CO2 1.593e-02 1.597e-02 -1.798 -1.797 0.001 - HCO3- 8.400e-03 7.581e-03 -2.076 -2.120 -0.045 - CaHCO3+ 1.659e-04 1.497e-04 -3.780 -3.825 -0.045 - CaCO3 9.846e-07 9.870e-07 -6.007 -6.006 0.001 - CO3-2 5.724e-07 3.797e-07 -6.242 -6.421 -0.178 -Ca 2.502e-03 - Ca+2 2.335e-03 1.548e-03 -2.632 -2.810 -0.179 - CaHCO3+ 1.659e-04 1.497e-04 -3.780 -3.825 -0.045 - CaCO3 9.846e-07 9.870e-07 -6.007 -6.006 0.001 - CaOH+ 3.049e-10 2.741e-10 -9.516 -9.562 -0.046 -H(0) 5.380e-10 - H2 2.690e-10 2.697e-10 -9.570 -9.569 0.001 -N(-3) 3.566e-03 - NH4+ 3.564e-03 3.187e-03 -2.448 -2.497 -0.049 - NH3 1.935e-06 1.939e-06 -5.713 -5.712 0.001 -N(0) 3.526e-05 - N2 1.763e-05 1.767e-05 -4.754 -4.753 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.642 -61.690 -0.048 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.793 -83.841 -0.048 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.243 -73.242 0.001 + H+ 1.012e-006 9.226e-007 -5.995 -6.035 -0.040 + OH- 1.208e-008 1.085e-008 -7.918 -7.965 -0.047 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +C(-4) 7.998e-004 + CH4 7.998e-004 8.018e-004 -3.097 -3.096 0.001 +C(4) 2.398e-002 + CO2 1.552e-002 1.555e-002 -1.809 -1.808 0.001 + HCO3- 8.301e-003 7.494e-003 -2.081 -2.125 -0.044 + CaHCO3+ 1.643e-004 1.483e-004 -3.784 -3.829 -0.044 + CaCO3 9.903e-007 9.927e-007 -6.004 -6.003 0.001 + CO3-2 5.735e-007 3.810e-007 -6.241 -6.419 -0.178 +Ca 2.502e-003 + Ca+2 2.337e-003 1.551e-003 -2.631 -2.809 -0.178 + CaHCO3+ 1.643e-004 1.483e-004 -3.784 -3.829 -0.044 + CaCO3 9.903e-007 9.927e-007 -6.004 -6.003 0.001 + CaOH+ 3.101e-010 2.789e-010 -9.509 -9.555 -0.046 +H(0) 5.375e-010 + H2 2.687e-010 2.694e-010 -9.571 -9.570 0.001 +N(-3) 3.465e-003 + NH4+ 3.464e-003 3.098e-003 -2.460 -2.509 -0.048 + NH3 1.909e-006 1.914e-006 -5.719 -5.718 0.001 +N(0) 3.443e-005 + N2 1.722e-005 1.726e-005 -4.764 -4.763 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.640 -61.688 -0.048 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.790 -83.838 -0.048 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.242 -73.241 0.001 ------------------------------Saturation indices------------------------------- @@ -1305,12 +1355,12 @@ O(0) 0.000e+00 Aragonite -0.89 -9.23 -8.34 CaCO3 Calcite -0.75 -9.23 -8.48 CaCO3 - CH4(g) -0.22 -3.08 -2.86 CH4 - CO2(g) -0.33 -1.80 -1.47 CO2 + CH4(g) -0.24 -3.10 -2.86 CH4 + CO2(g) -0.34 -1.81 -1.47 CO2 H2(g) -6.42 -9.57 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -1.49 -4.75 -3.26 N2 - NH3(g) -7.48 -5.71 1.77 NH3 + N2(g) -1.50 -4.76 -3.26 N2 + NH3(g) -7.49 -5.72 1.77 NH3 O2(g) -70.35 -73.24 -2.89 O2 @@ -1322,7 +1372,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. - 5.000e-01 moles of the following reaction have been added: + 5.000e-001 moles of the following reaction have been added: Relative Reactant moles @@ -1339,91 +1389,91 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres - Gas volume: 1.10e+01 liters - Molar volume: 2.22e+01 liters/mole + Gas volume: 1.14e+001 liters + Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -0.24 5.791e-01 0.000e+00 2.609e-01 2.609e-01 -CO2(g) -0.31 4.862e-01 0.000e+00 2.191e-01 2.191e-01 -N2(g) -1.46 3.469e-02 0.000e+00 1.563e-02 1.563e-02 -NH3(g) -7.48 3.333e-08 0.000e+00 1.502e-08 1.502e-08 +CH4(g) -0.25 5.622e-001 0.000e+000 2.610e-001 2.610e-001 +CO2(g) -0.33 4.731e-001 0.000e+000 2.196e-001 2.196e-001 +H2O(g) -1.51 3.089e-002 0.000e+000 1.434e-002 1.434e-002 +N2(g) -1.47 3.380e-002 0.000e+000 1.569e-002 1.569e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.600e-02 2.601e-02 - Ca 2.501e-03 2.502e-03 - N 3.730e-03 3.731e-03 + C 2.543e-002 2.543e-002 + Ca 2.502e-003 2.502e-003 + N 3.620e-003 3.620e-003 ----------------------------Description of solution---------------------------- - pH = 6.019 Charge balance - pe = -2.806 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 851 - Density (g/cm3) = 0.99751 + pH = 6.026 Charge balance + pe = -2.812 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 590 + Density (g/cm3) = 0.99757 Activity of water = 0.999 - Ionic strength = 1.086e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.694e-03 - Total CO2 (mol/kg) = 2.520e-02 + Ionic strength = 1.075e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 8.587e-003 + Total CO2 (mol/kg) = 2.465e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.211e-10 + Electrical balance (eq) = -1.154e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110737e+02 - Total O = 5.558262e+01 + Iterations = 23 + Total H = 1.110447e+002 + Total O = 5.556725e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.051e-06 9.573e-07 -5.978 -6.019 -0.041 - OH- 1.166e-08 1.045e-08 -7.933 -7.981 -0.047 - H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 -C(-4) 7.973e-04 - CH4 7.973e-04 7.993e-04 -3.098 -3.097 0.001 -C(4) 2.520e-02 - CO2 1.651e-02 1.655e-02 -1.782 -1.781 0.001 - HCO3- 8.522e-03 7.687e-03 -2.069 -2.114 -0.045 - CaHCO3+ 1.678e-04 1.513e-04 -3.775 -3.820 -0.045 - CaCO3 9.737e-07 9.761e-07 -6.012 -6.011 0.001 - CO3-2 5.689e-07 3.766e-07 -6.245 -6.424 -0.179 -Ca 2.501e-03 - Ca+2 2.333e-03 1.543e-03 -2.632 -2.812 -0.179 - CaHCO3+ 1.678e-04 1.513e-04 -3.775 -3.820 -0.045 - CaCO3 9.737e-07 9.761e-07 -6.012 -6.011 0.001 - CaOH+ 2.975e-10 2.673e-10 -9.527 -9.573 -0.046 -H(0) 5.287e-10 - H2 2.643e-10 2.650e-10 -9.578 -9.577 0.001 -N(-3) 3.691e-03 - NH4+ 3.690e-03 3.297e-03 -2.433 -2.482 -0.049 - NH3 1.958e-06 1.962e-06 -5.708 -5.707 0.001 -N(0) 3.804e-05 - N2 1.902e-05 1.907e-05 -4.721 -4.720 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.623 -61.671 -0.048 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.767 -83.815 -0.048 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.228 -73.227 0.001 + H+ 1.035e-006 9.427e-007 -5.985 -6.026 -0.040 + OH- 1.183e-008 1.061e-008 -7.927 -7.974 -0.047 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +C(-4) 7.742e-004 + CH4 7.742e-004 7.761e-004 -3.111 -3.110 0.001 +C(4) 2.465e-002 + CO2 1.607e-002 1.611e-002 -1.794 -1.793 0.001 + HCO3- 8.417e-003 7.595e-003 -2.075 -2.119 -0.045 + CaHCO3+ 1.661e-004 1.499e-004 -3.780 -3.824 -0.045 + CaCO3 9.795e-007 9.819e-007 -6.009 -6.008 0.001 + CO3-2 5.698e-007 3.778e-007 -6.244 -6.423 -0.178 +Ca 2.502e-003 + Ca+2 2.335e-003 1.547e-003 -2.632 -2.811 -0.179 + CaHCO3+ 1.661e-004 1.499e-004 -3.780 -3.824 -0.045 + CaCO3 9.795e-007 9.819e-007 -6.009 -6.008 0.001 + CaOH+ 3.028e-010 2.722e-010 -9.519 -9.565 -0.046 +H(0) 5.284e-010 + H2 2.642e-010 2.649e-010 -9.578 -9.577 0.001 +N(-3) 3.583e-003 + NH4+ 3.581e-003 3.202e-003 -2.446 -2.495 -0.049 + NH3 1.931e-006 1.935e-006 -5.714 -5.713 0.001 +N(0) 3.705e-005 + N2 1.853e-005 1.857e-005 -4.732 -4.731 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.622 -61.670 -0.048 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.765 -83.813 -0.048 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.228 -73.227 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.90 -9.24 -8.34 CaCO3 - Calcite -0.76 -9.24 -8.48 CaCO3 - CH4(g) -0.24 -3.10 -2.86 CH4 - CO2(g) -0.31 -1.78 -1.47 CO2 + Aragonite -0.90 -9.23 -8.34 CaCO3 + Calcite -0.75 -9.23 -8.48 CaCO3 + CH4(g) -0.25 -3.11 -2.86 CH4 + CO2(g) -0.33 -1.79 -1.47 CO2 H2(g) -6.43 -9.58 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -1.46 -4.72 -3.26 N2 + N2(g) -1.47 -4.73 -3.26 N2 NH3(g) -7.48 -5.71 1.77 NH3 O2(g) -70.33 -73.23 -2.89 O2 @@ -1436,7 +1486,7 @@ Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. - 1.000e+00 moles of the following reaction have been added: + 1.000e+000 moles of the following reaction have been added: Relative Reactant moles @@ -1453,79 +1503,79 @@ Reaction 1. Irreversible reaction defined in simulation 2. -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres - Gas volume: 2.25e+01 liters - Molar volume: 2.22e+01 liters/mole + Gas volume: 2.32e+001 liters + Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -0.24 5.692e-01 0.000e+00 5.241e-01 5.241e-01 -CO2(g) -0.31 4.949e-01 0.000e+00 4.557e-01 4.557e-01 -N2(g) -1.44 3.595e-02 0.000e+00 3.310e-02 3.310e-02 -NH3(g) -7.48 3.349e-08 0.000e+00 3.083e-08 3.083e-08 +CH4(g) -0.26 5.529e-001 0.000e+000 5.241e-001 5.241e-001 +CO2(g) -0.32 4.812e-001 0.000e+000 4.562e-001 4.562e-001 +H2O(g) -1.51 3.089e-002 0.000e+000 2.928e-002 2.928e-002 +N2(g) -1.46 3.498e-002 0.000e+000 3.316e-002 3.316e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.634e-02 2.636e-02 - Ca 2.500e-03 2.502e-03 - N 3.791e-03 3.794e-03 + C 2.574e-002 2.575e-002 + Ca 2.501e-003 2.502e-003 + N 3.678e-003 3.679e-003 ----------------------------Description of solution---------------------------- - pH = 6.014 Charge balance - pe = -2.799 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 857 - Density (g/cm3) = 0.99751 + pH = 6.021 Charge balance + pe = -2.806 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 592 + Density (g/cm3) = 0.99757 Activity of water = 0.999 - Ionic strength = 1.091e-02 - Mass of water (kg) = 1.001e+00 - Total alkalinity (eq/kg) = 8.752e-03 - Total CO2 (mol/kg) = 2.556e-02 + Ionic strength = 1.081e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 8.642e-003 + Total CO2 (mol/kg) = 2.498e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.073e-10 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 - Total H = 1.111262e+02 - Total O = 5.560955e+01 + Total H = 1.110674e+002 + Total O = 5.557919e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.063e-06 9.680e-07 -5.973 -6.014 -0.041 - OH- 1.153e-08 1.034e-08 -7.938 -7.986 -0.047 - H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 -C(-4) 7.837e-04 - CH4 7.837e-04 7.857e-04 -3.106 -3.105 0.001 -C(4) 2.556e-02 - CO2 1.681e-02 1.685e-02 -1.775 -1.773 0.001 - HCO3- 8.579e-03 7.737e-03 -2.067 -2.111 -0.045 - CaHCO3+ 1.686e-04 1.520e-04 -3.773 -3.818 -0.045 - CaCO3 9.674e-07 9.698e-07 -6.014 -6.013 0.001 - CO3-2 5.667e-07 3.748e-07 -6.247 -6.426 -0.180 -Ca 2.500e-03 - Ca+2 2.331e-03 1.540e-03 -2.633 -2.812 -0.180 - CaHCO3+ 1.686e-04 1.520e-04 -3.773 -3.818 -0.045 - CaCO3 9.674e-07 9.698e-07 -6.014 -6.013 0.001 - CaOH+ 2.937e-10 2.639e-10 -9.532 -9.579 -0.047 -H(0) 5.241e-10 - H2 2.621e-10 2.627e-10 -9.582 -9.581 0.001 -N(-3) 3.752e-03 - NH4+ 3.750e-03 3.350e-03 -2.426 -2.475 -0.049 - NH3 1.967e-06 1.972e-06 -5.706 -5.705 0.001 -N(0) 3.942e-05 - N2 1.971e-05 1.976e-05 -4.705 -4.704 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.614 -61.663 -0.048 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.754 -83.802 -0.048 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.221 -73.219 0.001 + H+ 1.046e-006 9.530e-007 -5.980 -6.021 -0.041 + OH- 1.171e-008 1.050e-008 -7.932 -7.979 -0.047 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 +C(-4) 7.613e-004 + CH4 7.613e-004 7.632e-004 -3.118 -3.117 0.001 +C(4) 2.498e-002 + CO2 1.634e-002 1.638e-002 -1.787 -1.786 0.001 + HCO3- 8.471e-003 7.643e-003 -2.072 -2.117 -0.045 + CaHCO3+ 1.670e-004 1.506e-004 -3.777 -3.822 -0.045 + CaCO3 9.737e-007 9.761e-007 -6.012 -6.011 0.001 + CO3-2 5.677e-007 3.761e-007 -6.246 -6.425 -0.179 +Ca 2.501e-003 + Ca+2 2.333e-003 1.545e-003 -2.632 -2.811 -0.179 + CaHCO3+ 1.670e-004 1.506e-004 -3.777 -3.822 -0.045 + CaCO3 9.737e-007 9.761e-007 -6.012 -6.011 0.001 + CaOH+ 2.991e-010 2.689e-010 -9.524 -9.570 -0.046 +H(0) 5.240e-010 + H2 2.620e-010 2.626e-010 -9.582 -9.581 0.001 +N(-3) 3.640e-003 + NH4+ 3.638e-003 3.251e-003 -2.439 -2.488 -0.049 + NH3 1.939e-006 1.944e-006 -5.712 -5.711 0.001 +N(0) 3.835e-005 + N2 1.918e-005 1.922e-005 -4.717 -4.716 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.614 -61.662 -0.048 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.753 -83.801 -0.048 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.220 -73.219 0.001 ------------------------------Saturation indices------------------------------- @@ -1533,11 +1583,11 @@ O(0) 0.000e+00 Aragonite -0.90 -9.24 -8.34 CaCO3 Calcite -0.76 -9.24 -8.48 CaCO3 - CH4(g) -0.24 -3.10 -2.86 CH4 - CO2(g) -0.31 -1.77 -1.47 CO2 + CH4(g) -0.26 -3.12 -2.86 CH4 + CO2(g) -0.32 -1.79 -1.47 CO2 H2(g) -6.43 -9.58 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -1.44 -4.70 -3.26 N2 + N2(g) -1.46 -4.72 -3.26 N2 NH3(g) -7.48 -5.71 1.77 NH3 O2(g) -70.33 -73.22 -2.89 O2 @@ -1554,12 +1604,52 @@ Reading input data for simulation 3. USE reaction 1 GAS_PHASE 1 Fixed volume gas phase fixed_volume - volume 22.5 + volume 23.19 CO2(g) 0.0 CH4(g) 0.0 N2(g) 0.0 - NH3(g) 0.0 + H2O(g) 0.0 + equilibrate 1 + USER_GRAPH + -headings Fixed_Volume: CH4 CO2 N2 H2O + -start + 10 mM_OM = RXN * 1e3 + 20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 + 30 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = Circle + 40 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = Circle + 50 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = Circle + 60 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = Circle, symbol_size = 5 + -end + USER_GRAPH 2 + -headings Fixed_V:...Pressure Fixed_V:...Volume + -start + 10 mM_OM = RXN * 1e3 + 20 tot_p = 10^SI("CH4(g)") + 10^SI("CO2(g)") + 10^SI("N2(g)") + 10^SI("H2O(g)") + 30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle + 40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2 + -end END +-------------------------------------------------------- +Beginning of initial gas_phase-composition calculations. +-------------------------------------------------------- + +Gas_Phase 1. Fixed volume gas phase + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.06 atmospheres + Gas volume: 2.32e+001 liters + Molar volume: 3.91e+002 liters/mole + + Moles in gas + ---------------------------------- +Component log P P Initial Final Delta + +CH4(g) -99.99 0.000e+000 0.000e+000 0.000e+000 0.000e+000 +CO2(g) -1.50 3.162e-002 2.997e-002 2.997e-002 0.000e+000 +H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 0.000e+000 +N2(g) -99.99 0.000e+000 0.000e+000 0.000e+000 0.000e+000 + ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- @@ -1567,12 +1657,12 @@ Beginning of batch-reaction calculations. Reaction step 1. Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed volume gas phase +Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. - 1.000e-03 moles of the following reaction have been added: + 1.000e-003 moles of the following reaction have been added: Relative Reactant moles @@ -1588,105 +1678,105 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.00 atmospheres - Gas volume: 2.25e+01 liters - Molar volume: 1.03e+04 liters/mole +Total pressure: 0.06 atmospheres + Gas volume: 2.32e+001 liters + Molar volume: 3.85e+002 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -3.24 5.712e-04 0.000e+00 5.253e-04 5.253e-04 -CO2(g) -2.76 1.756e-03 0.000e+00 1.615e-03 1.615e-03 -N2(g) -4.42 3.775e-05 0.000e+00 3.472e-05 3.472e-05 -NH3(g) -9.17 6.759e-10 0.000e+00 6.216e-10 6.216e-10 +CH4(g) -3.26 5.533e-004 0.000e+000 5.245e-004 5.245e-004 +CO2(g) -1.49 3.210e-002 2.997e-002 3.043e-002 4.556e-004 +H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -1.127e-008 +N2(g) -4.45 3.548e-005 0.000e+000 3.363e-005 3.363e-005 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.930e-03 4.930e-03 - Ca 2.502e-03 2.502e-03 - N 5.596e-07 5.596e-07 + C 6.091e-003 6.090e-003 + Ca 2.502e-003 2.502e-003 + N 2.734e-006 2.733e-006 ----------------------------Description of solution---------------------------- - pH = 8.204 Charge balance - pe = -4.921 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 443 + pH = 6.964 Charge balance + pe = -3.521 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 455 Density (g/cm3) = 0.99737 Activity of water = 1.000 - Ionic strength = 7.093e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.005e-03 - Total CO2 (mol/kg) = 4.930e-03 + Ionic strength = 7.285e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.007e-003 + Total CO2 (mol/kg) = 6.090e-003 Temperature (deg C) = 25.00 - Pressure (atm) = 0.01 - Electrical balance (eq) = -1.075e-10 + Pressure (atm) = 0.06 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 - Total H = 1.110125e+02 - Total O = 5.551863e+01 + Total H = 1.110125e+002 + Total O = 5.552095e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.754e-06 1.603e-06 -5.756 -5.795 -0.039 - H+ 6.760e-09 6.246e-09 -8.170 -8.204 -0.034 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -C(-4) 7.871e-07 - CH4 7.871e-07 7.884e-07 -6.104 -6.103 0.001 -C(4) 4.930e-03 - HCO3- 4.640e-03 4.258e-03 -2.334 -2.371 -0.037 - CaHCO3+ 9.719e-05 8.918e-05 -4.012 -4.050 -0.037 - CaCO3 8.803e-05 8.818e-05 -4.055 -4.055 0.001 - CO2 5.969e-05 5.979e-05 -4.224 -4.223 0.001 - CO3-2 4.508e-05 3.197e-05 -4.346 -4.495 -0.149 -Ca 2.502e-03 - Ca+2 2.317e-03 1.642e-03 -2.635 -2.785 -0.150 - CaHCO3+ 9.719e-05 8.918e-05 -4.012 -4.050 -0.037 - CaCO3 8.803e-05 8.818e-05 -4.055 -4.055 0.001 - CaOH+ 4.766e-08 4.362e-08 -7.322 -7.360 -0.038 -H(0) 3.826e-10 - H2 1.913e-10 1.916e-10 -9.718 -9.718 0.001 -N(-3) 5.182e-07 - NH4+ 4.784e-07 4.362e-07 -6.320 -6.360 -0.040 - NH3 3.974e-08 3.980e-08 -7.401 -7.400 0.001 -N(0) 4.143e-08 - N2 2.071e-08 2.075e-08 -7.684 -7.683 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -60.716 -60.756 -0.040 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -82.719 -82.758 -0.040 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.946 -72.945 0.001 + H+ 1.176e-007 1.085e-007 -6.930 -6.964 -0.035 + OH- 1.010e-007 9.223e-008 -6.996 -7.035 -0.040 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +C(-4) 7.625e-007 + CH4 7.625e-007 7.638e-007 -6.118 -6.117 0.001 +C(4) 6.090e-003 + HCO3- 4.885e-003 4.479e-003 -2.311 -2.349 -0.038 + CO2 1.091e-003 1.093e-003 -2.962 -2.961 0.001 + CaHCO3+ 1.052e-004 9.645e-005 -3.978 -4.016 -0.038 + CaCO3 5.478e-006 5.488e-006 -5.261 -5.261 0.001 + CO3-2 2.740e-006 1.935e-006 -5.562 -5.713 -0.151 +Ca 2.502e-003 + Ca+2 2.391e-003 1.688e-003 -2.621 -2.773 -0.151 + CaHCO3+ 1.052e-004 9.645e-005 -3.978 -4.016 -0.038 + CaCO3 5.478e-006 5.488e-006 -5.261 -5.261 0.001 + CaOH+ 2.823e-009 2.581e-009 -8.549 -8.588 -0.039 +H(0) 1.836e-010 + H2 9.178e-011 9.194e-011 -10.037 -10.037 0.001 +N(-3) 2.695e-006 + NH4+ 2.682e-006 2.442e-006 -5.572 -5.612 -0.041 + NH3 1.280e-008 1.282e-008 -7.893 -7.892 0.001 +N(0) 3.893e-008 + N2 1.947e-008 1.950e-008 -7.711 -7.710 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.491 -61.531 -0.040 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.174 -83.214 -0.040 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.308 -72.307 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) - Aragonite 1.06 -7.28 -8.34 CaCO3 - Calcite 1.20 -7.28 -8.48 CaCO3 - CH4(g) -3.24 -6.10 -2.86 CH4 - CO2(g) -2.76 -4.22 -1.47 CO2 - H2(g) -6.57 -9.72 -3.15 H2 + Aragonite -0.15 -8.49 -8.34 CaCO3 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -3.26 -6.12 -2.86 CH4 + CO2(g) -1.49 -2.96 -1.47 CO2 + H2(g) -6.89 -10.04 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -4.42 -7.68 -3.26 N2 - NH3(g) -9.17 -7.40 1.77 NH3 - O2(g) -70.05 -72.94 -2.89 O2 + N2(g) -4.45 -7.71 -3.26 N2 + NH3(g) -9.66 -7.89 1.77 NH3 + O2(g) -69.41 -72.31 -2.89 O2 Reaction step 2. Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed volume gas phase +Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. - 2.000e-03 moles of the following reaction have been added: + 2.000e-003 moles of the following reaction have been added: Relative Reactant moles @@ -1702,675 +1792,105 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.00 atmospheres - Gas volume: 2.25e+01 liters - Molar volume: 7.11e+03 liters/mole +Total pressure: 0.06 atmospheres + Gas volume: 2.32e+001 liters + Molar volume: 3.78e+002 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -2.94 1.142e-03 0.000e+00 1.051e-03 1.051e-03 -CO2(g) -2.65 2.226e-03 0.000e+00 2.047e-03 2.047e-03 -N2(g) -4.12 7.549e-05 0.000e+00 6.942e-05 6.942e-05 -NH3(g) -8.95 1.134e-09 0.000e+00 1.043e-09 1.043e-09 +CH4(g) -2.96 1.107e-003 0.000e+000 1.049e-003 1.049e-003 +CO2(g) -1.49 3.258e-002 2.997e-002 3.088e-002 9.115e-004 +H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -2.215e-008 +N2(g) -4.15 7.118e-005 0.000e+000 6.746e-005 6.746e-005 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.973e-03 4.973e-03 - Ca 2.502e-03 2.502e-03 - N 1.156e-06 1.156e-06 + C 6.110e-003 6.110e-003 + Ca 2.502e-003 2.502e-003 + N 5.071e-006 5.071e-006 ----------------------------Description of solution---------------------------- - pH = 8.106 Charge balance - pe = -4.847 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 445 + pH = 6.958 Charge balance + pe = -3.552 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 455 Density (g/cm3) = 0.99737 Activity of water = 1.000 - Ionic strength = 7.132e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.005e-03 - Total CO2 (mol/kg) = 4.972e-03 + Ionic strength = 7.288e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.009e-003 + Total CO2 (mol/kg) = 6.109e-003 Temperature (deg C) = 25.00 - Pressure (atm) = 0.01 - Electrical balance (eq) = -1.075e-10 + Pressure (atm) = 0.06 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 - Total H = 1.110127e+02 - Total O = 5.551877e+01 + Total H = 1.110127e+002 + Total O = 5.552104e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.399e-06 1.278e-06 -5.854 -5.893 -0.039 - H+ 8.478e-09 7.832e-09 -8.072 -8.106 -0.034 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -C(-4) 1.574e-06 - CH4 1.574e-06 1.577e-06 -5.803 -5.802 0.001 -C(4) 4.972e-03 - HCO3- 4.690e-03 4.303e-03 -2.329 -2.366 -0.037 - CaHCO3+ 9.880e-05 9.064e-05 -4.005 -4.043 -0.037 - CO2 7.565e-05 7.577e-05 -4.121 -4.120 0.001 - CaCO3 7.135e-05 7.146e-05 -4.147 -4.146 0.001 - CO3-2 3.636e-05 2.576e-05 -4.439 -4.589 -0.150 -Ca 2.502e-03 - Ca+2 2.332e-03 1.651e-03 -2.632 -2.782 -0.150 - CaHCO3+ 9.880e-05 9.064e-05 -4.005 -4.043 -0.037 - CaCO3 7.135e-05 7.146e-05 -4.147 -4.146 0.001 - CaOH+ 3.823e-08 3.498e-08 -7.418 -7.456 -0.039 -H(0) 4.288e-10 - H2 2.144e-10 2.148e-10 -9.669 -9.668 0.001 -N(-3) 1.074e-06 - NH4+ 1.007e-06 9.178e-07 -5.997 -6.037 -0.040 - NH3 6.667e-08 6.678e-08 -7.176 -7.175 0.001 -N(0) 8.283e-08 - N2 4.142e-08 4.148e-08 -7.383 -7.382 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -60.738 -60.778 -0.040 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -82.790 -82.830 -0.040 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.045 -73.044 0.001 + H+ 1.193e-007 1.101e-007 -6.923 -6.958 -0.035 + OH- 9.959e-008 9.091e-008 -7.002 -7.041 -0.040 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +C(-4) 1.525e-006 + CH4 1.525e-006 1.528e-006 -5.817 -5.816 0.001 +C(4) 6.109e-003 + HCO3- 4.888e-003 4.481e-003 -2.311 -2.349 -0.038 + CO2 1.107e-003 1.109e-003 -2.956 -2.955 0.001 + CaHCO3+ 1.053e-004 9.649e-005 -3.978 -4.016 -0.038 + CaCO3 5.403e-006 5.412e-006 -5.267 -5.267 0.001 + CO3-2 2.702e-006 1.909e-006 -5.568 -5.719 -0.151 +Ca 2.502e-003 + Ca+2 2.391e-003 1.688e-003 -2.621 -2.773 -0.151 + CaHCO3+ 1.053e-004 9.649e-005 -3.978 -4.016 -0.038 + CaCO3 5.403e-006 5.412e-006 -5.267 -5.267 0.001 + CaOH+ 2.782e-009 2.544e-009 -8.556 -8.595 -0.039 +H(0) 2.175e-010 + H2 1.087e-010 1.089e-010 -9.964 -9.963 0.001 +N(-3) 4.993e-006 + NH4+ 4.970e-006 4.526e-006 -5.304 -5.344 -0.041 + NH3 2.339e-008 2.342e-008 -7.631 -7.630 0.001 +N(0) 7.810e-008 + N2 3.905e-008 3.911e-008 -7.408 -7.408 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.456 -61.496 -0.040 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.214 -83.254 -0.040 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.455 -72.454 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) - Aragonite 0.96 -7.37 -8.34 CaCO3 - Calcite 1.11 -7.37 -8.48 CaCO3 - CH4(g) -2.94 -5.80 -2.86 CH4 - CO2(g) -2.65 -4.12 -1.47 CO2 - H2(g) -6.52 -9.67 -3.15 H2 + Aragonite -0.16 -8.49 -8.34 CaCO3 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -2.96 -5.82 -2.86 CH4 + CO2(g) -1.49 -2.95 -1.47 CO2 + H2(g) -6.81 -9.96 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -4.12 -7.38 -3.26 N2 - NH3(g) -8.95 -7.18 1.77 NH3 - O2(g) -70.15 -73.04 -2.89 O2 + N2(g) -4.15 -7.41 -3.26 N2 + NH3(g) -9.40 -7.63 1.77 NH3 + O2(g) -69.56 -72.45 -2.89 O2 Reaction step 3. Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed volume gas phase +Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. - 3.000e-03 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.00 atmospheres - Gas volume: 2.25e+01 liters - Molar volume: 5.40e+03 liters/mole - - Moles in gas - ---------------------------------- -Component log P P Initial Final Delta - -CH4(g) -2.77 1.713e-03 0.000e+00 1.576e-03 1.576e-03 -CO2(g) -2.57 2.703e-03 0.000e+00 2.486e-03 2.486e-03 -N2(g) -3.95 1.132e-04 0.000e+00 1.041e-04 1.041e-04 -NH3(g) -8.82 1.503e-09 0.000e+00 1.382e-09 1.382e-09 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.009e-03 5.009e-03 - Ca 2.502e-03 2.502e-03 - N 1.822e-06 1.822e-06 - -----------------------------Description of solution---------------------------- - - pH = 8.025 Charge balance - pe = -4.777 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 447 - Density (g/cm3) = 0.99737 - Activity of water = 1.000 - Ionic strength = 7.159e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.006e-03 - Total CO2 (mol/kg) = 5.006e-03 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.01 - Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110128e+02 - Total O = 5.551889e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - OH- 1.160e-06 1.060e-06 -5.936 -5.975 -0.039 - H+ 1.023e-08 9.445e-09 -7.990 -8.025 -0.034 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -C(-4) 2.361e-06 - CH4 2.361e-06 2.365e-06 -5.627 -5.626 0.001 -C(4) 5.006e-03 - HCO3- 4.724e-03 4.334e-03 -2.326 -2.363 -0.037 - CaHCO3+ 9.991e-05 9.166e-05 -4.000 -4.038 -0.037 - CO2 9.189e-05 9.204e-05 -4.037 -4.036 0.001 - CaCO3 5.983e-05 5.992e-05 -4.223 -4.222 0.001 - CO3-2 3.039e-05 2.152e-05 -4.517 -4.667 -0.150 -Ca 2.502e-03 - Ca+2 2.342e-03 1.658e-03 -2.630 -2.781 -0.150 - CaHCO3+ 9.991e-05 9.166e-05 -4.000 -4.038 -0.037 - CaCO3 5.983e-05 5.992e-05 -4.223 -4.222 0.001 - CaOH+ 3.183e-08 2.912e-08 -7.497 -7.536 -0.039 -H(0) 4.521e-10 - H2 2.260e-10 2.264e-10 -9.646 -9.645 0.001 -N(-3) 1.698e-06 - NH4+ 1.609e-06 1.467e-06 -5.793 -5.834 -0.040 - NH3 8.836e-08 8.851e-08 -7.054 -7.053 0.001 -N(0) 1.242e-07 - N2 6.210e-08 6.220e-08 -7.207 -7.206 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -60.766 -60.806 -0.040 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -82.841 -82.881 -0.040 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.091 -73.090 0.001 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite 0.89 -7.45 -8.34 CaCO3 - Calcite 1.03 -7.45 -8.48 CaCO3 - CH4(g) -2.77 -5.63 -2.86 CH4 - CO2(g) -2.57 -4.04 -1.47 CO2 - H2(g) -6.50 -9.65 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -3.95 -7.21 -3.26 N2 - NH3(g) -8.82 -7.05 1.77 NH3 - O2(g) -70.20 -73.09 -2.89 O2 - - -Reaction step 4. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed volume gas phase -Using reaction 1. - -Reaction 1. Irreversible reaction defined in simulation 3. - - 4.000e-03 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.01 atmospheres - Gas volume: 2.25e+01 liters - Molar volume: 4.35e+03 liters/mole - - Moles in gas - ---------------------------------- -Component log P P Initial Final Delta - -CH4(g) -2.64 2.285e-03 0.000e+00 2.101e-03 2.101e-03 -CO2(g) -2.50 3.186e-03 0.000e+00 2.930e-03 2.930e-03 -N2(g) -3.82 1.508e-04 0.000e+00 1.387e-04 1.387e-04 -NH3(g) -8.74 1.817e-09 0.000e+00 1.671e-09 1.671e-09 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.040e-03 5.039e-03 - Ca 2.502e-03 2.502e-03 - N 2.554e-06 2.554e-06 - -----------------------------Description of solution---------------------------- - - pH = 7.956 Charge balance - pe = -4.715 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 448 - Density (g/cm3) = 0.99737 - Activity of water = 1.000 - Ionic strength = 7.179e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.007e-03 - Total CO2 (mol/kg) = 5.036e-03 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.01 - Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110129e+02 - Total O = 5.551900e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - OH- 9.896e-07 9.039e-07 -6.005 -6.044 -0.039 - H+ 1.199e-08 1.107e-08 -7.921 -7.956 -0.035 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -C(-4) 3.148e-06 - CH4 3.148e-06 3.154e-06 -5.502 -5.501 0.001 -C(4) 5.036e-03 - HCO3- 4.750e-03 4.357e-03 -2.323 -2.361 -0.038 - CO2 1.083e-04 1.085e-04 -3.965 -3.965 0.001 - CaHCO3+ 1.007e-04 9.240e-05 -3.997 -4.034 -0.038 - CaCO3 5.144e-05 5.153e-05 -4.289 -4.288 0.001 - CO3-2 2.607e-05 1.845e-05 -4.584 -4.734 -0.150 -Ca 2.502e-03 - Ca+2 2.350e-03 1.662e-03 -2.629 -2.779 -0.150 - CaHCO3+ 1.007e-04 9.240e-05 -3.997 -4.034 -0.038 - CaCO3 5.144e-05 5.153e-05 -4.289 -4.288 0.001 - CaOH+ 2.723e-08 2.491e-08 -7.565 -7.604 -0.039 -H(0) 4.662e-10 - H2 2.331e-10 2.335e-10 -9.632 -9.632 0.001 -N(-3) 2.389e-06 - NH4+ 2.282e-06 2.079e-06 -5.642 -5.682 -0.040 - NH3 1.068e-07 1.070e-07 -6.971 -6.971 0.001 -N(0) 1.655e-07 - N2 8.276e-08 8.289e-08 -7.082 -7.081 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -60.793 -60.833 -0.040 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -82.881 -82.921 -0.040 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.117 -73.117 0.001 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite 0.82 -7.51 -8.34 CaCO3 - Calcite 0.97 -7.51 -8.48 CaCO3 - CH4(g) -2.64 -5.50 -2.86 CH4 - CO2(g) -2.50 -3.96 -1.47 CO2 - H2(g) -6.48 -9.63 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -3.82 -7.08 -3.26 N2 - NH3(g) -8.74 -6.97 1.77 NH3 - O2(g) -70.22 -73.12 -2.89 O2 - - -Reaction step 5. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed volume gas phase -Using reaction 1. - -Reaction 1. Irreversible reaction defined in simulation 3. - - 8.000e-03 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.01 atmospheres - Gas volume: 2.25e+01 liters - Molar volume: 2.44e+03 liters/mole - - Moles in gas - ---------------------------------- -Component log P P Initial Final Delta - -CH4(g) -2.34 4.569e-03 0.000e+00 4.202e-03 4.202e-03 -CO2(g) -2.29 5.141e-03 0.000e+00 4.728e-03 4.728e-03 -N2(g) -3.52 3.012e-04 0.000e+00 2.770e-04 2.770e-04 -NH3(g) -8.56 2.783e-09 0.000e+00 2.559e-09 2.559e-09 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.141e-03 5.141e-03 - Ca 2.502e-03 2.502e-03 - N 6.067e-06 6.067e-06 - -----------------------------Description of solution---------------------------- - - pH = 7.753 Charge balance - pe = -4.524 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 451 - Density (g/cm3) = 0.99737 - Activity of water = 1.000 - Ionic strength = 7.225e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.010e-03 - Total CO2 (mol/kg) = 5.135e-03 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.01 - Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110133e+02 - Total O = 5.551940e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - OH- 6.208e-07 5.669e-07 -6.207 -6.246 -0.039 - H+ 1.912e-08 1.766e-08 -7.718 -7.753 -0.035 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -C(-4) 6.296e-06 - CH4 6.296e-06 6.307e-06 -5.201 -5.200 0.001 -C(4) 5.135e-03 - HCO3- 4.808e-03 4.409e-03 -2.318 -2.356 -0.038 - CO2 1.748e-04 1.750e-04 -3.758 -3.757 0.001 - CaHCO3+ 1.026e-04 9.408e-05 -3.989 -4.027 -0.038 - CaCO3 3.285e-05 3.290e-05 -4.483 -4.483 0.001 - CO3-2 1.656e-05 1.171e-05 -4.781 -4.931 -0.150 -Ca 2.502e-03 - Ca+2 2.367e-03 1.673e-03 -2.626 -2.777 -0.151 - CaHCO3+ 1.026e-04 9.408e-05 -3.989 -4.027 -0.038 - CaCO3 3.285e-05 3.290e-05 -4.483 -4.483 0.001 - CaOH+ 1.719e-08 1.572e-08 -7.765 -7.804 -0.039 -H(0) 4.919e-10 - H2 2.459e-10 2.464e-10 -9.609 -9.608 0.001 -N(-3) 5.737e-06 - NH4+ 5.573e-06 5.077e-06 -5.254 -5.294 -0.040 - NH3 1.636e-07 1.639e-07 -6.786 -6.785 0.001 -N(0) 3.305e-07 - N2 1.652e-07 1.655e-07 -6.782 -6.781 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -60.880 -60.920 -0.040 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -82.992 -83.032 -0.040 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.164 -73.163 0.001 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite 0.63 -7.71 -8.34 CaCO3 - Calcite 0.77 -7.71 -8.48 CaCO3 - CH4(g) -2.34 -5.20 -2.86 CH4 - CO2(g) -2.29 -3.76 -1.47 CO2 - H2(g) -6.46 -9.61 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -3.52 -6.78 -3.26 N2 - NH3(g) -8.56 -6.79 1.77 NH3 - O2(g) -70.27 -73.16 -2.89 O2 - - -Reaction step 6. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed volume gas phase -Using reaction 1. - -Reaction 1. Irreversible reaction defined in simulation 3. - - 1.600e-02 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.02 atmospheres - Gas volume: 2.25e+01 liters - Molar volume: 1.30e+03 liters/mole - - Moles in gas - ---------------------------------- -Component log P P Initial Final Delta - -CH4(g) -2.04 9.136e-03 0.000e+00 8.402e-03 8.402e-03 -CO2(g) -2.04 9.088e-03 0.000e+00 8.358e-03 8.358e-03 -N2(g) -3.22 6.006e-04 0.000e+00 5.523e-04 5.523e-04 -NH3(g) -8.39 4.116e-09 0.000e+00 3.786e-09 3.786e-09 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.311e-03 5.311e-03 - Ca 2.502e-03 2.502e-03 - N 1.533e-05 1.533e-05 - -----------------------------Description of solution---------------------------- - - pH = 7.510 Charge balance - pe = -4.288 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 454 - Density (g/cm3) = 0.99737 - Activity of water = 1.000 - Ionic strength = 7.265e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.019e-03 - Total CO2 (mol/kg) = 5.299e-03 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.02 - Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110142e+02 - Total O = 5.552014e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - OH- 3.548e-07 3.239e-07 -6.450 -6.490 -0.040 - H+ 3.347e-08 3.090e-08 -7.475 -7.510 -0.035 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -C(-4) 1.259e-05 - CH4 1.259e-05 1.261e-05 -4.900 -4.899 0.001 -C(4) 5.299e-03 - HCO3- 4.857e-03 4.453e-03 -2.314 -2.351 -0.038 - CO2 3.089e-04 3.094e-04 -3.510 -3.509 0.001 - CaHCO3+ 1.041e-04 9.544e-05 -3.983 -4.020 -0.038 - CaCO3 1.904e-05 1.907e-05 -4.720 -4.720 0.001 - CO3-2 9.566e-06 6.759e-06 -5.019 -5.170 -0.151 -Ca 2.502e-03 - Ca+2 2.379e-03 1.680e-03 -2.624 -2.775 -0.151 - CaHCO3+ 1.041e-04 9.544e-05 -3.983 -4.020 -0.038 - CaCO3 1.904e-05 1.907e-05 -4.720 -4.720 0.001 - CaOH+ 9.866e-09 9.021e-09 -8.006 -8.045 -0.039 -H(0) 5.073e-10 - H2 2.536e-10 2.541e-10 -9.596 -9.595 0.001 -N(-3) 1.467e-05 - NH4+ 1.443e-05 1.314e-05 -4.841 -4.881 -0.041 - NH3 2.420e-07 2.424e-07 -6.616 -6.615 0.001 -N(0) 6.590e-07 - N2 3.295e-07 3.301e-07 -6.482 -6.481 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -60.993 -61.033 -0.040 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.118 -83.158 -0.040 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.191 -73.190 0.001 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite 0.39 -7.94 -8.34 CaCO3 - Calcite 0.53 -7.94 -8.48 CaCO3 - CH4(g) -2.04 -4.90 -2.86 CH4 - CO2(g) -2.04 -3.51 -1.47 CO2 - H2(g) -6.45 -9.60 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -3.22 -6.48 -3.26 N2 - NH3(g) -8.39 -6.62 1.77 NH3 - O2(g) -70.30 -73.19 -2.89 O2 - - -Reaction step 7. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed volume gas phase -Using reaction 1. - -Reaction 1. Irreversible reaction defined in simulation 3. - - 3.200e-02 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.04 atmospheres - Gas volume: 2.25e+01 liters - Molar volume: 6.71e+02 liters/mole - - Moles in gas - ---------------------------------- -Component log P P Initial Final Delta - -CH4(g) -1.74 1.827e-02 0.000e+00 1.680e-02 1.680e-02 -CO2(g) -1.77 1.701e-02 0.000e+00 1.564e-02 1.564e-02 -N2(g) -2.92 1.196e-03 0.000e+00 1.100e-03 1.100e-03 -NH3(g) -8.23 5.955e-09 0.000e+00 5.476e-09 5.476e-09 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.630e-03 5.630e-03 - Ca 2.502e-03 2.502e-03 - N 4.035e-05 4.035e-05 - -----------------------------Description of solution---------------------------- - - pH = 7.242 Charge balance - pe = -4.023 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99738 - Activity of water = 1.000 - Ionic strength = 7.308e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.043e-03 - Total CO2 (mol/kg) = 5.605e-03 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.04 - Electrical balance (eq) = -1.075e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110160e+02 - Total O = 5.552158e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log - Species Molality Activity Molality Activity Gamma - - OH- 1.915e-07 1.748e-07 -6.718 -6.757 -0.040 - H+ 6.203e-08 5.726e-08 -7.207 -7.242 -0.035 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -C(-4) 2.517e-05 - CH4 2.517e-05 2.522e-05 -4.599 -4.598 0.001 -C(4) 5.605e-03 - HCO3- 4.906e-03 4.497e-03 -2.309 -2.347 -0.038 - CO2 5.780e-04 5.790e-04 -3.238 -3.237 0.001 - CaHCO3+ 1.054e-04 9.659e-05 -3.977 -4.015 -0.038 - CaCO3 1.040e-05 1.042e-05 -4.983 -4.982 0.001 - CO3-2 5.218e-06 3.683e-06 -5.283 -5.434 -0.151 -Ca 2.502e-03 - Ca+2 2.386e-03 1.683e-03 -2.622 -2.774 -0.152 - CaHCO3+ 1.054e-04 9.659e-05 -3.977 -4.015 -0.038 - CaCO3 1.040e-05 1.042e-05 -4.983 -4.982 0.001 - CaOH+ 5.337e-09 4.879e-09 -8.273 -8.312 -0.039 -H(0) 5.158e-10 - H2 2.579e-10 2.583e-10 -9.589 -9.588 0.001 -N(-3) 3.904e-05 - NH4+ 3.869e-05 3.523e-05 -4.412 -4.453 -0.041 - NH3 3.501e-07 3.506e-07 -6.456 -6.455 0.001 -N(0) 1.312e-06 - N2 6.561e-07 6.572e-07 -6.183 -6.182 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.122 -61.162 -0.040 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.254 -83.295 -0.040 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.205 -73.204 0.001 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite 0.13 -8.21 -8.34 CaCO3 - Calcite 0.27 -8.21 -8.48 CaCO3 - CH4(g) -1.74 -4.60 -2.86 CH4 - CO2(g) -1.77 -3.24 -1.47 CO2 - H2(g) -6.44 -9.59 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -2.92 -6.18 -3.26 N2 - NH3(g) -8.23 -6.46 1.77 NH3 - O2(g) -70.31 -73.20 -2.89 O2 - - -Reaction step 8. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed volume gas phase -Using reaction 1. - -Reaction 1. Irreversible reaction defined in simulation 3. - - 6.400e-02 moles of the following reaction have been added: + 3.000e-003 moles of the following reaction have been added: Relative Reactant moles @@ -2387,104 +1907,674 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- Total pressure: 0.07 atmospheres - Gas volume: 2.25e+01 liters - Molar volume: 3.41e+02 liters/mole + Gas volume: 2.32e+001 liters + Molar volume: 3.72e+002 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -1.44 3.653e-02 0.000e+00 3.359e-02 3.359e-02 -CO2(g) -1.48 3.285e-02 0.000e+00 3.021e-02 3.021e-02 -N2(g) -2.62 2.377e-03 0.000e+00 2.186e-03 2.186e-03 -NH3(g) -8.07 8.504e-09 0.000e+00 7.820e-09 7.820e-09 +CH4(g) -2.78 1.660e-003 0.000e+000 1.574e-003 1.574e-003 +CO2(g) -1.48 3.307e-002 2.997e-002 3.134e-002 1.367e-003 +H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -3.293e-008 +N2(g) -3.97 1.069e-004 0.000e+000 1.013e-004 1.013e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.268e-03 6.268e-03 - Ca 2.502e-03 2.502e-03 - N 1.082e-04 1.082e-04 + C 6.130e-003 6.129e-003 + Ca 2.502e-003 2.502e-003 + N 7.304e-006 7.304e-006 ----------------------------Description of solution---------------------------- - pH = 6.963 Charge balance - pe = -3.746 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 466 - Density (g/cm3) = 0.99738 + pH = 6.952 Charge balance + pe = -3.567 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 455 + Density (g/cm3) = 0.99737 Activity of water = 1.000 - Ionic strength = 7.383e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.110e-03 - Total CO2 (mol/kg) = 6.217e-03 + Ionic strength = 7.290e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.011e-003 + Total CO2 (mol/kg) = 6.127e-003 Temperature (deg C) = 25.00 - Pressure (atm) = 0.08 - Electrical balance (eq) = -1.075e-10 + Pressure (atm) = 0.06 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.110195e+02 - Total O = 5.552443e+01 + Iterations = 10 + Total H = 1.110128e+002 + Total O = 5.552113e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.180e-07 1.089e-07 -6.928 -6.963 -0.035 - OH- 1.008e-07 9.192e-08 -6.997 -7.037 -0.040 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 -C(-4) 5.033e-05 - CH4 5.033e-05 5.042e-05 -4.298 -4.297 0.001 -C(4) 6.217e-03 - HCO3- 4.985e-03 4.568e-03 -2.302 -2.340 -0.038 - CO2 1.117e-03 1.118e-03 -2.952 -2.951 0.001 - CaHCO3+ 1.071e-04 9.809e-05 -3.970 -4.008 -0.038 - CaCO3 5.553e-06 5.563e-06 -5.255 -5.255 0.001 - CO3-2 2.791e-06 1.967e-06 -5.554 -5.706 -0.152 -Ca 2.502e-03 - Ca+2 2.389e-03 1.683e-03 -2.622 -2.774 -0.152 - CaHCO3+ 1.071e-04 9.809e-05 -3.970 -4.008 -0.038 - CaCO3 5.553e-06 5.563e-06 -5.255 -5.255 0.001 - CaOH+ 2.807e-09 2.565e-09 -8.552 -8.591 -0.039 -H(0) 5.202e-10 - H2 2.601e-10 2.605e-10 -9.585 -9.584 0.001 -N(-3) 1.056e-04 - NH4+ 1.051e-04 9.568e-05 -3.978 -4.019 -0.041 - NH3 4.999e-07 5.007e-07 -6.301 -6.300 0.001 -N(0) 2.608e-06 - N2 1.304e-06 1.306e-06 -5.885 -5.884 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.258 -61.298 -0.040 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.394 -83.434 -0.040 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.213 -73.212 0.001 + H+ 1.210e-007 1.117e-007 -6.917 -6.952 -0.035 + OH- 9.819e-008 8.963e-008 -7.008 -7.048 -0.040 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +C(-4) 2.288e-006 + CH4 2.288e-006 2.292e-006 -5.641 -5.640 0.001 +C(4) 6.127e-003 + HCO3- 4.890e-003 4.483e-003 -2.311 -2.348 -0.038 + CO2 1.124e-003 1.126e-003 -2.949 -2.949 0.001 + CaHCO3+ 1.053e-004 9.653e-005 -3.978 -4.015 -0.038 + CaCO3 5.329e-006 5.338e-006 -5.273 -5.273 0.001 + CO3-2 2.666e-006 1.883e-006 -5.574 -5.725 -0.151 +Ca 2.502e-003 + Ca+2 2.392e-003 1.688e-003 -2.621 -2.773 -0.151 + CaHCO3+ 1.053e-004 9.653e-005 -3.978 -4.015 -0.038 + CaCO3 5.329e-006 5.338e-006 -5.273 -5.273 0.001 + CaOH+ 2.743e-009 2.508e-009 -8.562 -8.601 -0.039 +H(0) 2.398e-010 + H2 1.199e-010 1.201e-010 -9.921 -9.920 0.001 +N(-3) 7.187e-006 + NH4+ 7.153e-006 6.514e-006 -5.145 -5.186 -0.041 + NH3 3.319e-008 3.324e-008 -7.479 -7.478 0.001 +N(0) 1.173e-007 + N2 5.866e-008 5.876e-008 -7.232 -7.231 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.438 -61.478 -0.040 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.237 -83.278 -0.040 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.540 -72.539 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 - CH4(g) -1.44 -4.30 -2.86 CH4 + Aragonite -0.16 -8.50 -8.34 CaCO3 + Calcite -0.02 -8.50 -8.48 CaCO3 + CH4(g) -2.78 -5.64 -2.86 CH4 CO2(g) -1.48 -2.95 -1.47 CO2 - H2(g) -6.43 -9.58 -3.15 H2 + H2(g) -6.77 -9.92 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -2.62 -5.88 -3.26 N2 - NH3(g) -8.07 -6.30 1.77 NH3 - O2(g) -70.32 -73.21 -2.89 O2 + N2(g) -3.97 -7.23 -3.26 N2 + NH3(g) -9.25 -7.48 1.77 NH3 + O2(g) -69.65 -72.54 -2.89 O2 + + +Reaction step 4. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 3. + + 4.000e-003 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.07 atmospheres + Gas volume: 2.32e+001 liters + Molar volume: 3.66e+002 liters/mole + + Moles in gas + ---------------------------------- +Component log P P Initial Final Delta + +CH4(g) -2.65 2.214e-003 0.000e+000 2.098e-003 2.098e-003 +CO2(g) -1.47 3.355e-002 2.997e-002 3.180e-002 1.823e-003 +H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -4.365e-008 +N2(g) -3.85 1.427e-004 0.000e+000 1.353e-004 1.353e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.149e-003 6.149e-003 + Ca 2.502e-003 2.502e-003 + N 9.484e-006 9.483e-006 + +----------------------------Description of solution---------------------------- + + pH = 6.946 Charge balance + pe = -3.576 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 455 + Density (g/cm3) = 0.99737 + Activity of water = 1.000 + Ionic strength = 7.292e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.014e-003 + Total CO2 (mol/kg) = 6.146e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.06 + Electrical balance (eq) = -1.075e-010 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.110129e+002 + Total O = 5.552121e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H+ 1.227e-007 1.132e-007 -6.911 -6.946 -0.035 + OH- 9.683e-008 8.839e-008 -7.014 -7.054 -0.040 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +C(-4) 3.051e-006 + CH4 3.051e-006 3.056e-006 -5.516 -5.515 0.001 +C(4) 6.146e-003 + HCO3- 4.892e-003 4.485e-003 -2.310 -2.348 -0.038 + CO2 1.140e-003 1.142e-003 -2.943 -2.942 0.001 + CaHCO3+ 1.053e-004 9.657e-005 -3.977 -4.015 -0.038 + CaCO3 5.257e-006 5.266e-006 -5.279 -5.279 0.001 + CO3-2 2.630e-006 1.857e-006 -5.580 -5.731 -0.151 +Ca 2.502e-003 + Ca+2 2.392e-003 1.688e-003 -2.621 -2.773 -0.151 + CaHCO3+ 1.053e-004 9.657e-005 -3.977 -4.015 -0.038 + CaCO3 5.257e-006 5.266e-006 -5.279 -5.279 0.001 + CaOH+ 2.705e-009 2.473e-009 -8.568 -8.607 -0.039 +H(0) 2.568e-010 + H2 1.284e-010 1.286e-010 -9.891 -9.891 0.001 +N(-3) 9.327e-006 + NH4+ 9.285e-006 8.455e-006 -5.032 -5.073 -0.041 + NH3 4.248e-008 4.255e-008 -7.372 -7.371 0.001 +N(0) 1.566e-007 + N2 7.829e-008 7.842e-008 -7.106 -7.106 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.426 -61.466 -0.040 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.255 -83.295 -0.040 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.599 -72.599 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.17 -8.50 -8.34 CaCO3 + Calcite -0.02 -8.50 -8.48 CaCO3 + CH4(g) -2.65 -5.51 -2.86 CH4 + CO2(g) -1.47 -2.94 -1.47 CO2 + H2(g) -6.74 -9.89 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + N2(g) -3.85 -7.11 -3.26 N2 + NH3(g) -9.14 -7.37 1.77 NH3 + O2(g) -69.71 -72.60 -2.89 O2 + + +Reaction step 5. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 3. + + 8.000e-003 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.07 atmospheres + Gas volume: 2.32e+001 liters + Molar volume: 3.44e+002 liters/mole + + Moles in gas + ---------------------------------- +Component log P P Initial Final Delta + +CH4(g) -2.35 4.428e-003 0.000e+000 4.197e-003 4.197e-003 +CO2(g) -1.45 3.547e-002 2.997e-002 3.362e-002 3.647e-003 +H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -8.633e-008 +N2(g) -3.54 2.859e-004 0.000e+000 2.710e-004 2.710e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.226e-003 6.226e-003 + Ca 2.502e-003 2.502e-003 + N 1.801e-005 1.801e-005 + +----------------------------Description of solution---------------------------- + + pH = 6.923 Charge balance + pe = -3.587 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 456 + Density (g/cm3) = 0.99738 + Activity of water = 1.000 + Ionic strength = 7.301e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.022e-003 + Total CO2 (mol/kg) = 6.220e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.06 + Electrical balance (eq) = -1.075e-010 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.110133e+002 + Total O = 5.552157e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H+ 1.295e-007 1.195e-007 -6.888 -6.923 -0.035 + OH- 9.174e-008 8.374e-008 -7.037 -7.077 -0.040 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +C(-4) 6.102e-006 + CH4 6.102e-006 6.113e-006 -5.214 -5.214 0.001 +C(4) 6.220e-003 + HCO3- 4.901e-003 4.493e-003 -2.310 -2.347 -0.038 + CO2 1.206e-003 1.208e-003 -2.919 -2.918 0.001 + CaHCO3+ 1.055e-004 9.673e-005 -3.977 -4.014 -0.038 + CaCO3 4.989e-006 4.997e-006 -5.302 -5.301 0.001 + CO3-2 2.497e-006 1.763e-006 -5.603 -5.754 -0.151 +Ca 2.502e-003 + Ca+2 2.392e-003 1.687e-003 -2.621 -2.773 -0.151 + CaHCO3+ 1.055e-004 9.673e-005 -3.977 -4.014 -0.038 + CaCO3 4.989e-006 4.997e-006 -5.302 -5.301 0.001 + CaOH+ 2.563e-009 2.343e-009 -8.591 -8.630 -0.039 +H(0) 3.011e-010 + H2 1.506e-010 1.508e-010 -9.822 -9.822 0.001 +N(-3) 1.769e-005 + NH4+ 1.762e-005 1.604e-005 -4.754 -4.795 -0.041 + NH3 7.636e-008 7.649e-008 -7.117 -7.116 0.001 +N(0) 3.137e-007 + N2 1.569e-007 1.571e-007 -6.805 -6.804 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.402 -61.442 -0.040 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.301 -83.341 -0.040 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.738 -72.737 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.19 -8.53 -8.34 CaCO3 + Calcite -0.05 -8.53 -8.48 CaCO3 + CH4(g) -2.35 -5.21 -2.86 CH4 + CO2(g) -1.45 -2.92 -1.47 CO2 + H2(g) -6.67 -9.82 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + N2(g) -3.54 -6.80 -3.26 N2 + NH3(g) -8.89 -7.12 1.77 NH3 + O2(g) -69.84 -72.74 -2.89 O2 + + +Reaction step 6. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 3. + + 1.600e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.08 atmospheres + Gas volume: 2.32e+001 liters + Molar volume: 3.07e+002 liters/mole + + Moles in gas + ---------------------------------- +Component log P P Initial Final Delta + +CH4(g) -2.05 8.857e-003 0.000e+000 8.395e-003 8.395e-003 +CO2(g) -1.41 3.932e-002 2.997e-002 3.727e-002 7.295e-003 +H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -1.717e-007 +N2(g) -3.24 5.723e-004 0.000e+000 5.424e-004 5.424e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.380e-003 6.380e-003 + Ca 2.502e-003 2.502e-003 + N 3.512e-005 3.512e-005 + +----------------------------Description of solution---------------------------- + + pH = 6.879 Charge balance + pe = -3.576 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 456 + Density (g/cm3) = 0.99738 + Activity of water = 1.000 + Ionic strength = 7.318e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.039e-003 + Total CO2 (mol/kg) = 6.368e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.08 + Electrical balance (eq) = -1.075e-010 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.110142e+002 + Total O = 5.552227e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H+ 1.430e-007 1.320e-007 -6.845 -6.879 -0.035 + OH- 8.306e-008 7.581e-008 -7.081 -7.120 -0.040 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 +C(-4) 1.221e-005 + CH4 1.221e-005 1.223e-005 -4.913 -4.913 0.001 +C(4) 6.368e-003 + HCO3- 4.919e-003 4.509e-003 -2.308 -2.346 -0.038 + CO2 1.336e-003 1.339e-003 -2.874 -2.873 0.001 + CaHCO3+ 1.059e-004 9.704e-005 -3.975 -4.013 -0.038 + CaCO3 4.531e-006 4.539e-006 -5.344 -5.343 0.001 + CO3-2 2.269e-006 1.602e-006 -5.644 -5.795 -0.151 +Ca 2.502e-003 + Ca+2 2.392e-003 1.687e-003 -2.621 -2.773 -0.152 + CaHCO3+ 1.059e-004 9.704e-005 -3.975 -4.013 -0.038 + CaCO3 4.531e-006 4.539e-006 -5.344 -5.343 0.001 + CaOH+ 2.319e-009 2.120e-009 -8.635 -8.674 -0.039 +H(0) 3.490e-010 + H2 1.745e-010 1.748e-010 -9.758 -9.757 0.001 +N(-3) 3.449e-005 + NH4+ 3.436e-005 3.128e-005 -4.464 -4.505 -0.041 + NH3 1.348e-007 1.350e-007 -6.870 -6.870 0.001 +N(0) 6.279e-007 + N2 3.140e-007 3.145e-007 -6.503 -6.502 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.391 -61.431 -0.040 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.353 -83.393 -0.040 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.866 -72.865 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.23 -8.57 -8.34 CaCO3 + Calcite -0.09 -8.57 -8.48 CaCO3 + CH4(g) -2.05 -4.91 -2.86 CH4 + CO2(g) -1.41 -2.87 -1.47 CO2 + H2(g) -6.61 -9.76 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + N2(g) -3.24 -6.50 -3.26 N2 + NH3(g) -8.64 -6.87 1.77 NH3 + O2(g) -69.97 -72.87 -2.89 O2 + + +Reaction step 7. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 3. + + 3.200e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.10 atmospheres + Gas volume: 2.32e+001 liters + Molar volume: 2.53e+002 liters/mole + + Moles in gas + ---------------------------------- +Component log P P Initial Final Delta + +CH4(g) -1.75 1.771e-002 0.000e+000 1.679e-002 1.679e-002 +CO2(g) -1.33 4.702e-002 2.997e-002 4.456e-002 1.459e-002 +H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -3.441e-007 +N2(g) -2.94 1.144e-003 0.000e+000 1.084e-003 1.084e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.691e-003 6.691e-003 + Ca 2.502e-003 2.502e-003 + N 7.143e-005 7.143e-005 + +----------------------------Description of solution---------------------------- + + pH = 6.805 Charge balance + pe = -3.529 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 458 + Density (g/cm3) = 0.99738 + Activity of water = 1.000 + Ionic strength = 7.354e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.074e-003 + Total CO2 (mol/kg) = 6.666e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.10 + Electrical balance (eq) = -1.075e-010 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.110160e+002 + Total O = 5.552368e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H+ 1.698e-007 1.567e-007 -6.770 -6.805 -0.035 + OH- 6.999e-008 6.386e-008 -7.155 -7.195 -0.040 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 +C(-4) 2.441e-005 + CH4 2.441e-005 2.445e-005 -4.612 -4.612 0.001 +C(4) 6.666e-003 + HCO3- 4.956e-003 4.542e-003 -2.305 -2.343 -0.038 + CO2 1.598e-003 1.601e-003 -2.796 -2.796 0.001 + CaHCO3+ 1.066e-004 9.768e-005 -3.972 -4.010 -0.038 + CaCO3 3.842e-006 3.848e-006 -5.415 -5.415 0.001 + CO3-2 1.927e-006 1.359e-006 -5.715 -5.867 -0.152 +Ca 2.502e-003 + Ca+2 2.392e-003 1.686e-003 -2.621 -2.773 -0.152 + CaHCO3+ 1.066e-004 9.768e-005 -3.972 -4.010 -0.038 + CaCO3 3.842e-006 3.848e-006 -5.415 -5.415 0.001 + CaOH+ 1.953e-009 1.785e-009 -8.709 -8.748 -0.039 +H(0) 3.969e-010 + H2 1.985e-010 1.988e-010 -9.702 -9.702 0.001 +N(-3) 7.017e-005 + NH4+ 6.994e-005 6.367e-005 -4.155 -4.196 -0.041 + NH3 2.311e-007 2.315e-007 -6.636 -6.635 0.001 +N(0) 1.255e-006 + N2 6.276e-007 6.286e-007 -6.202 -6.202 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.398 -61.439 -0.040 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.417 -83.457 -0.040 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.978 -72.977 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.30 -8.64 -8.34 CaCO3 + Calcite -0.16 -8.64 -8.48 CaCO3 + CH4(g) -1.75 -4.61 -2.86 CH4 + CO2(g) -1.33 -2.80 -1.47 CO2 + H2(g) -6.55 -9.70 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + N2(g) -2.94 -6.20 -3.26 N2 + NH3(g) -8.41 -6.64 1.77 NH3 + O2(g) -70.08 -72.98 -2.89 O2 + + +Reaction step 8. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. Irreversible reaction defined in simulation 3. + + 6.400e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.13 atmospheres + Gas volume: 2.32e+001 liters + Molar volume: 1.87e+002 liters/mole + + Moles in gas + ---------------------------------- +Component log P P Initial Final Delta + +CH4(g) -1.45 3.542e-002 0.000e+000 3.357e-002 3.357e-002 +CO2(g) -1.20 6.240e-002 2.997e-002 5.915e-002 2.918e-002 +H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -6.976e-007 +N2(g) -2.64 2.282e-003 0.000e+000 2.163e-003 2.163e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.320e-003 7.320e-003 + Ca 2.502e-003 2.502e-003 + N 1.535e-004 1.535e-004 + +----------------------------Description of solution---------------------------- + + pH = 6.689 Charge balance + pe = -3.435 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 461 + Density (g/cm3) = 0.99738 + Activity of water = 1.000 + Ionic strength = 7.433e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.155e-003 + Total CO2 (mol/kg) = 7.271e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.13 + Electrical balance (eq) = -1.075e-010 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 + Total H = 1.110196e+002 + Total O = 5.552651e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log + Species Molality Activity Molality Activity Gamma + + H+ 2.219e-007 2.047e-007 -6.654 -6.689 -0.035 + OH- 5.360e-008 4.889e-008 -7.271 -7.311 -0.040 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 +C(-4) 4.881e-005 + CH4 4.881e-005 4.890e-005 -4.311 -4.311 0.001 +C(4) 7.271e-003 + HCO3- 5.038e-003 4.615e-003 -2.298 -2.336 -0.038 + CO2 2.121e-003 2.125e-003 -2.673 -2.673 0.001 + CaHCO3+ 1.081e-004 9.905e-005 -3.966 -4.004 -0.038 + CaCO3 2.982e-006 2.987e-006 -5.525 -5.525 0.001 + CO3-2 1.501e-006 1.057e-006 -5.824 -5.976 -0.152 +Ca 2.502e-003 + Ca+2 2.391e-003 1.682e-003 -2.621 -2.774 -0.153 + CaHCO3+ 1.081e-004 9.905e-005 -3.966 -4.004 -0.038 + CaCO3 2.982e-006 2.987e-006 -5.525 -5.525 0.001 + CaOH+ 1.493e-009 1.364e-009 -8.826 -8.865 -0.039 +H(0) 4.397e-010 + H2 2.199e-010 2.202e-010 -9.658 -9.657 0.001 +N(-3) 1.509e-004 + NH4+ 1.506e-004 1.370e-004 -3.822 -3.863 -0.041 + NH3 3.807e-007 3.813e-007 -6.419 -6.419 0.001 +N(0) 2.504e-006 + N2 1.252e-006 1.254e-006 -5.902 -5.902 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.431 -61.471 -0.040 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.494 -83.534 -0.040 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.067 -73.066 0.001 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.41 -8.75 -8.34 CaCO3 + Calcite -0.27 -8.75 -8.48 CaCO3 + CH4(g) -1.45 -4.31 -2.86 CH4 + CO2(g) -1.20 -2.67 -1.47 CO2 + H2(g) -6.51 -9.66 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + N2(g) -2.64 -5.90 -3.26 N2 + NH3(g) -8.19 -6.42 1.77 NH3 + O2(g) -70.17 -73.07 -2.89 O2 Reaction step 9. Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed volume gas phase +Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. - 1.250e-01 moles of the following reaction have been added: + 1.250e-001 moles of the following reaction have been added: Relative Reactant moles @@ -2500,105 +2590,105 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.14 atmospheres - Gas volume: 2.25e+01 liters - Molar volume: 1.76e+02 liters/mole +Total pressure: 0.20 atmospheres + Gas volume: 2.32e+001 liters + Molar volume: 1.25e+002 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -1.15 7.131e-02 0.000e+00 6.558e-02 6.558e-02 -CO2(g) -1.20 6.304e-02 0.000e+00 5.798e-02 5.798e-02 -N2(g) -2.34 4.605e-03 0.000e+00 4.235e-03 4.235e-03 -NH3(g) -7.92 1.191e-08 0.000e+00 1.096e-08 1.096e-08 +CH4(g) -1.16 6.917e-002 0.000e+000 6.556e-002 6.556e-002 +CO2(g) -1.04 9.172e-002 2.997e-002 8.694e-002 5.696e-002 +H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -1.398e-006 +N2(g) -2.35 4.438e-003 0.000e+000 4.206e-003 4.206e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.514e-03 7.514e-03 - Ca 2.502e-03 2.502e-03 - N 2.794e-04 2.794e-04 + C 8.545e-003 8.546e-003 + Ca 2.502e-003 2.502e-003 + N 3.375e-004 3.375e-004 ----------------------------Description of solution---------------------------- - pH = 6.694 Charge balance - pe = -3.478 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 485 - Density (g/cm3) = 0.99738 + pH = 6.536 Charge balance + pe = -3.298 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 468 + Density (g/cm3) = 0.99739 Activity of water = 1.000 - Ionic strength = 7.551e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.278e-03 - Total CO2 (mol/kg) = 7.416e-03 + Ionic strength = 7.610e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.336e-003 + Total CO2 (mol/kg) = 8.450e-003 Temperature (deg C) = 25.00 - Pressure (atm) = 0.14 - Electrical balance (eq) = -1.075e-10 + Pressure (atm) = 0.20 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 - Total H = 1.110264e+02 - Total O = 5.552991e+01 + Total H = 1.110264e+002 + Total O = 5.553193e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.192e-07 2.021e-07 -6.659 -6.694 -0.035 - OH- 5.433e-08 4.952e-08 -7.265 -7.305 -0.040 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -C(-4) 9.827e-05 - CH4 9.827e-05 9.844e-05 -4.008 -4.007 0.001 -C(4) 7.416e-03 - HCO3- 5.158e-03 4.722e-03 -2.288 -2.326 -0.038 - CO2 2.143e-03 2.146e-03 -2.669 -2.668 0.001 - CaHCO3+ 1.103e-04 1.010e-04 -3.957 -3.996 -0.038 - CaCO3 3.080e-06 3.086e-06 -5.511 -5.511 0.001 - CO3-2 1.560e-06 1.096e-06 -5.807 -5.960 -0.153 -Ca 2.502e-03 - Ca+2 2.388e-03 1.677e-03 -2.622 -2.776 -0.154 - CaHCO3+ 1.103e-04 1.010e-04 -3.957 -3.996 -0.038 - CaCO3 3.080e-06 3.086e-06 -5.511 -5.511 0.001 - CaOH+ 1.508e-09 1.376e-09 -8.822 -8.861 -0.040 -H(0) 5.224e-10 - H2 2.612e-10 2.617e-10 -9.583 -9.582 0.001 -N(-3) 2.744e-04 - NH4+ 2.737e-04 2.488e-04 -3.563 -3.604 -0.041 - NH3 7.003e-07 7.015e-07 -6.155 -6.154 0.001 -N(0) 5.053e-06 - N2 2.526e-06 2.531e-06 -5.597 -5.597 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.385 -61.426 -0.041 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.523 -83.564 -0.041 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.216 -73.216 0.001 + H+ 3.154e-007 2.908e-007 -6.501 -6.536 -0.035 + OH- 3.778e-008 3.442e-008 -7.423 -7.463 -0.040 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 +C(-4) 9.531e-005 + CH4 9.531e-005 9.548e-005 -4.021 -4.020 0.001 +C(4) 8.450e-003 + HCO3- 5.218e-003 4.776e-003 -2.282 -2.321 -0.038 + CO2 3.117e-003 3.123e-003 -2.506 -2.505 0.001 + CaHCO3+ 1.115e-004 1.020e-004 -3.953 -3.991 -0.038 + CaCO3 2.163e-006 2.167e-006 -5.665 -5.664 0.001 + CO3-2 1.098e-006 7.703e-007 -5.959 -6.113 -0.154 +Ca 2.502e-003 + Ca+2 2.388e-003 1.674e-003 -2.622 -2.776 -0.154 + CaHCO3+ 1.115e-004 1.020e-004 -3.953 -3.991 -0.038 + CaCO3 2.163e-006 2.167e-006 -5.665 -5.664 0.001 + CaOH+ 1.047e-009 9.555e-010 -8.980 -9.020 -0.040 +H(0) 4.721e-010 + H2 2.360e-010 2.364e-010 -9.627 -9.626 0.001 +N(-3) 3.326e-004 + NH4+ 3.320e-004 3.018e-004 -3.479 -3.520 -0.041 + NH3 5.905e-007 5.915e-007 -6.229 -6.228 0.001 +N(0) 4.869e-006 + N2 2.434e-006 2.439e-006 -5.614 -5.613 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.485 -61.526 -0.041 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.579 -83.620 -0.041 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.128 -73.128 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) - Aragonite -0.40 -8.74 -8.34 CaCO3 - Calcite -0.26 -8.74 -8.48 CaCO3 - CH4(g) -1.15 -4.01 -2.86 CH4 - CO2(g) -1.20 -2.67 -1.47 CO2 - H2(g) -6.43 -9.58 -3.15 H2 + Aragonite -0.55 -8.89 -8.34 CaCO3 + Calcite -0.41 -8.89 -8.48 CaCO3 + CH4(g) -1.16 -4.02 -2.86 CH4 + CO2(g) -1.04 -2.51 -1.47 CO2 + H2(g) -6.48 -9.63 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -2.34 -5.60 -3.26 N2 - NH3(g) -7.92 -6.15 1.77 NH3 - O2(g) -70.32 -73.22 -2.89 O2 + N2(g) -2.35 -5.61 -3.26 N2 + NH3(g) -8.00 -6.23 1.77 NH3 + O2(g) -70.24 -73.13 -2.89 O2 Reaction step 10. Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed volume gas phase +Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. - 2.500e-01 moles of the following reaction have been added: + 2.500e-001 moles of the following reaction have been added: Relative Reactant moles @@ -2614,105 +2704,105 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.28 atmospheres - Gas volume: 2.25e+01 liters - Molar volume: 8.85e+01 liters/mole +Total pressure: 0.33 atmospheres + Gas volume: 2.32e+001 liters + Molar volume: 7.42e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -0.85 1.426e-01 0.000e+00 1.311e-01 1.311e-01 -CO2(g) -0.90 1.249e-01 0.000e+00 1.148e-01 1.148e-01 -N2(g) -2.04 9.123e-03 0.000e+00 8.390e-03 8.390e-03 -NH3(g) -7.77 1.683e-08 0.000e+00 1.547e-08 1.547e-08 +CH4(g) -0.86 1.383e-001 0.000e+000 1.311e-001 1.311e-001 +CO2(g) -0.82 1.518e-001 2.997e-002 1.438e-001 1.139e-001 +H2O(g) -1.51 3.090e-002 2.929e-002 2.928e-002 -2.896e-006 +N2(g) -2.05 8.819e-003 0.000e+000 8.359e-003 8.359e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.015e-02 1.015e-02 - Ca 2.502e-03 2.502e-03 - N 7.205e-04 7.206e-04 + C 1.112e-002 1.112e-002 + Ca 2.502e-003 2.502e-003 + N 7.817e-004 7.819e-004 ----------------------------Description of solution---------------------------- - pH = 6.432 Charge balance - pe = -3.216 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 532 - Density (g/cm3) = 0.99740 + pH = 6.351 Charge balance + pe = -3.124 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 484 + Density (g/cm3) = 0.99742 Activity of water = 1.000 - Ionic strength = 7.974e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.714e-03 - Total CO2 (mol/kg) = 9.953e-03 + Ionic strength = 8.034e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.775e-003 + Total CO2 (mol/kg) = 1.093e-002 Temperature (deg C) = 25.00 - Pressure (atm) = 0.29 - Electrical balance (eq) = -1.075e-10 + Pressure (atm) = 0.33 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 - Total H = 1.110405e+02 - Total O = 5.554122e+01 + Total H = 1.110406e+002 + Total O = 5.554313e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 4.021e-07 3.702e-07 -6.396 -6.432 -0.036 - OH- 2.973e-08 2.704e-08 -7.527 -7.568 -0.041 - H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 -C(-4) 1.964e-04 - CH4 1.964e-04 1.968e-04 -3.707 -3.706 0.001 -C(4) 9.953e-03 - HCO3- 5.589e-03 5.106e-03 -2.253 -2.292 -0.039 - CO2 4.243e-03 4.251e-03 -2.372 -2.372 0.001 - CaHCO3+ 1.182e-04 1.080e-04 -3.927 -3.967 -0.039 - CaCO3 1.798e-06 1.802e-06 -5.745 -5.744 0.001 - CO3-2 9.288e-07 6.469e-07 -6.032 -6.189 -0.157 -Ca 2.502e-03 - Ca+2 2.382e-03 1.658e-03 -2.623 -2.780 -0.157 - CaHCO3+ 1.182e-04 1.080e-04 -3.927 -3.967 -0.039 - CaCO3 1.798e-06 1.802e-06 -5.745 -5.744 0.001 - CaOH+ 8.158e-10 7.431e-10 -9.088 -9.129 -0.041 -H(0) 5.236e-10 - H2 2.618e-10 2.623e-10 -9.582 -9.581 0.001 -N(-3) 7.105e-04 - NH4+ 7.095e-04 6.436e-04 -3.149 -3.191 -0.042 - NH3 9.890e-07 9.908e-07 -6.005 -6.004 0.001 -N(0) 1.001e-05 - N2 5.004e-06 5.013e-06 -5.301 -5.300 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.500 -61.542 -0.042 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.639 -83.681 -0.042 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.219 -73.218 0.001 + H+ 4.837e-007 4.451e-007 -6.315 -6.351 -0.036 + OH- 2.473e-008 2.248e-008 -7.607 -7.648 -0.041 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 +C(-4) 1.905e-004 + CH4 1.905e-004 1.909e-004 -3.720 -3.719 0.001 +C(4) 1.093e-002 + HCO3- 5.651e-003 5.161e-003 -2.248 -2.287 -0.039 + CO2 5.157e-003 5.167e-003 -2.288 -2.287 0.001 + CaHCO3+ 1.193e-004 1.090e-004 -3.923 -3.963 -0.039 + CaCO3 1.509e-006 1.512e-006 -5.821 -5.820 0.001 + CO3-2 7.815e-007 5.437e-007 -6.107 -6.265 -0.158 +Ca 2.502e-003 + Ca+2 2.381e-003 1.655e-003 -2.623 -2.781 -0.158 + CaHCO3+ 1.193e-004 1.090e-004 -3.923 -3.963 -0.039 + CaCO3 1.509e-006 1.512e-006 -5.821 -5.820 0.001 + CaOH+ 6.775e-010 6.170e-010 -9.169 -9.210 -0.041 +H(0) 4.949e-010 + H2 2.474e-010 2.479e-010 -9.607 -9.606 0.001 +N(-3) 7.721e-004 + NH4+ 7.712e-004 6.992e-004 -3.113 -3.155 -0.043 + NH3 8.935e-007 8.952e-007 -6.049 -6.048 0.001 +N(0) 9.675e-006 + N2 4.837e-006 4.846e-006 -5.315 -5.315 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.550 -61.592 -0.042 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.665 -83.707 -0.042 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.170 -73.169 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) - Aragonite -0.63 -8.97 -8.34 CaCO3 - Calcite -0.49 -8.97 -8.48 CaCO3 - CH4(g) -0.85 -3.71 -2.86 CH4 - CO2(g) -0.90 -2.37 -1.47 CO2 - H2(g) -6.43 -9.58 -3.15 H2 + Aragonite -0.71 -9.05 -8.34 CaCO3 + Calcite -0.57 -9.05 -8.48 CaCO3 + CH4(g) -0.86 -3.72 -2.86 CH4 + CO2(g) -0.82 -2.29 -1.47 CO2 + H2(g) -6.46 -9.61 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -2.04 -5.30 -3.26 N2 - NH3(g) -7.77 -6.00 1.77 NH3 - O2(g) -70.33 -73.22 -2.89 O2 + N2(g) -2.05 -5.31 -3.26 N2 + NH3(g) -7.82 -6.05 1.77 NH3 + O2(g) -70.28 -73.17 -2.89 O2 Reaction step 11. Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed volume gas phase +Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. - 5.000e-01 moles of the following reaction have been added: + 5.000e-001 moles of the following reaction have been added: Relative Reactant moles @@ -2728,105 +2818,105 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.55 atmospheres - Gas volume: 2.25e+01 liters - Molar volume: 4.44e+01 liters/mole +Total pressure: 0.60 atmospheres + Gas volume: 2.32e+001 liters + Molar volume: 4.10e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -0.55 2.850e-01 0.000e+00 2.621e-01 2.621e-01 -CO2(g) -0.60 2.484e-01 0.000e+00 2.284e-01 2.284e-01 -N2(g) -1.74 1.809e-02 0.000e+00 1.663e-02 1.663e-02 -NH3(g) -7.62 2.373e-08 0.000e+00 2.183e-08 2.183e-08 +CH4(g) -0.56 2.765e-001 0.000e+000 2.621e-001 2.621e-001 +CO2(g) -0.57 2.718e-001 2.997e-002 2.576e-001 2.276e-001 +H2O(g) -1.51 3.089e-002 2.929e-002 2.928e-002 -5.990e-006 +N2(g) -1.76 1.753e-002 0.000e+000 1.661e-002 1.661e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.554e-02 1.555e-02 - Ca 2.501e-03 2.502e-03 - N 1.731e-03 1.732e-03 + C 1.637e-002 1.637e-002 + Ca 2.501e-003 2.502e-003 + N 1.771e-003 1.771e-003 ----------------------------Description of solution---------------------------- - pH = 6.201 Charge balance - pe = -2.986 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 639 - Density (g/cm3) = 0.99744 + pH = 6.165 Charge balance + pe = -2.943 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 521 + Density (g/cm3) = 0.99747 Activity of water = 1.000 - Ionic strength = 8.940e-03 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.713e-03 - Total CO2 (mol/kg) = 1.515e-02 + Ionic strength = 8.979e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 6.754e-003 + Total CO2 (mol/kg) = 1.598e-002 Temperature (deg C) = 25.00 - Pressure (atm) = 0.55 - Electrical balance (eq) = -1.075e-10 + Pressure (atm) = 0.60 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 - Total H = 1.110691e+02 - Total O = 5.556400e+01 + Total H = 1.110691e+002 + Total O = 5.556564e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 6.859e-07 6.290e-07 -6.164 -6.201 -0.038 - OH- 1.758e-08 1.591e-08 -7.755 -7.798 -0.043 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -C(-4) 3.926e-04 - CH4 3.926e-04 3.934e-04 -3.406 -3.405 0.001 -C(4) 1.515e-02 - CO2 8.439e-03 8.457e-03 -2.074 -2.073 0.001 - HCO3- 6.573e-03 5.978e-03 -2.182 -2.223 -0.041 - CaHCO3+ 1.355e-04 1.233e-04 -3.868 -3.909 -0.041 - CaCO3 1.208e-06 1.210e-06 -5.918 -5.917 0.001 - CO3-2 6.516e-07 4.457e-07 -6.186 -6.351 -0.165 -Ca 2.501e-03 - Ca+2 2.364e-03 1.616e-03 -2.626 -2.792 -0.165 - CaHCO3+ 1.355e-04 1.233e-04 -3.868 -3.909 -0.041 - CaCO3 1.208e-06 1.210e-06 -5.918 -5.917 0.001 - CaOH+ 4.702e-10 4.262e-10 -9.328 -9.370 -0.043 -H(0) 5.241e-10 - H2 2.620e-10 2.626e-10 -9.582 -9.581 0.001 -N(-3) 1.711e-03 - NH4+ 1.710e-03 1.543e-03 -2.767 -2.812 -0.045 - NH3 1.395e-06 1.398e-06 -5.856 -5.855 0.001 -N(0) 1.984e-05 - N2 9.920e-06 9.940e-06 -5.004 -5.003 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.580 -61.624 -0.044 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.719 -83.764 -0.044 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.220 -73.219 0.001 + H+ 7.461e-007 6.841e-007 -6.127 -6.165 -0.038 + OH- 1.617e-008 1.463e-008 -7.791 -7.835 -0.044 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +C(-4) 3.809e-004 + CH4 3.809e-004 3.817e-004 -3.419 -3.418 0.001 +C(4) 1.598e-002 + CO2 9.233e-003 9.252e-003 -2.035 -2.034 0.001 + HCO3- 6.614e-003 6.013e-003 -2.180 -2.221 -0.041 + CaHCO3+ 1.362e-004 1.239e-004 -3.866 -3.907 -0.041 + CaCO3 1.116e-006 1.118e-006 -5.952 -5.952 0.001 + CO3-2 6.031e-007 4.122e-007 -6.220 -6.385 -0.165 +Ca 2.501e-003 + Ca+2 2.364e-003 1.614e-003 -2.626 -2.792 -0.166 + CaHCO3+ 1.362e-004 1.239e-004 -3.866 -3.907 -0.041 + CaCO3 1.116e-006 1.118e-006 -5.952 -5.952 0.001 + CaOH+ 4.320e-010 3.915e-010 -9.365 -9.407 -0.043 +H(0) 5.086e-010 + H2 2.543e-010 2.548e-010 -9.595 -9.594 0.001 +N(-3) 1.752e-003 + NH4+ 1.750e-003 1.579e-003 -2.757 -2.802 -0.045 + NH3 1.312e-006 1.315e-006 -5.882 -5.881 0.001 +N(0) 1.923e-005 + N2 9.613e-006 9.633e-006 -5.017 -5.016 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.604 -61.648 -0.044 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.730 -83.774 -0.044 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.194 -73.193 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.81 -9.14 -8.34 CaCO3 - Calcite -0.66 -9.14 -8.48 CaCO3 - CH4(g) -0.55 -3.41 -2.86 CH4 - CO2(g) -0.60 -2.07 -1.47 CO2 - H2(g) -6.43 -9.58 -3.15 H2 + Aragonite -0.84 -9.18 -8.34 CaCO3 + Calcite -0.70 -9.18 -8.48 CaCO3 + CH4(g) -0.56 -3.42 -2.86 CH4 + CO2(g) -0.57 -2.03 -1.47 CO2 + H2(g) -6.44 -9.59 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -1.74 -5.00 -3.26 N2 - NH3(g) -7.62 -5.85 1.77 NH3 - O2(g) -70.33 -73.22 -2.89 O2 + N2(g) -1.76 -5.02 -3.26 N2 + NH3(g) -7.65 -5.88 1.77 NH3 + O2(g) -70.30 -73.19 -2.89 O2 Reaction step 12. Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed volume gas phase +Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. - 1.000e+00 moles of the following reaction have been added: + 1.000e+000 moles of the following reaction have been added: Relative Reactant moles @@ -2842,94 +2932,94 @@ Reaction 1. Irreversible reaction defined in simulation 3. -----------------------------------Gas phase----------------------------------- -Total pressure: 1.10 atmospheres - Gas volume: 2.25e+01 liters - Molar volume: 2.22e+01 liters/mole +Total pressure: 1.13 atmospheres + Gas volume: 2.32e+001 liters + Molar volume: 2.16e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta -CH4(g) -0.24 5.698e-01 0.000e+00 5.241e-01 5.241e-01 -CO2(g) -0.31 4.954e-01 0.000e+00 4.556e-01 4.556e-01 -N2(g) -1.44 3.599e-02 0.000e+00 3.310e-02 3.310e-02 -NH3(g) -7.47 3.351e-08 0.000e+00 3.081e-08 3.081e-08 +CH4(g) -0.26 5.529e-001 0.000e+000 5.241e-001 5.241e-001 +CO2(g) -0.29 5.118e-001 2.997e-002 4.851e-001 4.551e-001 +H2O(g) -1.51 3.089e-002 2.929e-002 2.927e-002 -1.220e-005 +N2(g) -1.46 3.493e-002 0.000e+000 3.311e-002 3.311e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.636e-02 2.638e-02 - Ca 2.500e-03 2.502e-03 - N 3.796e-03 3.799e-03 + C 2.688e-002 2.690e-002 + Ca 2.500e-003 2.502e-003 + N 3.778e-003 3.781e-003 ----------------------------Description of solution---------------------------- - pH = 6.014 Charge balance - pe = -2.799 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 857 - Density (g/cm3) = 0.99751 + pH = 5.999 Charge balance + pe = -2.780 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 596 + Density (g/cm3) = 0.99758 Activity of water = 0.999 - Ionic strength = 1.092e-02 - Mass of water (kg) = 1.001e+00 - Total alkalinity (eq/kg) = 8.756e-03 - Total CO2 (mol/kg) = 2.558e-02 + Ionic strength = 1.090e-002 + Mass of water (kg) = 1.001e+000 + Total alkalinity (eq/kg) = 8.740e-003 + Total CO2 (mol/kg) = 2.612e-002 Temperature (deg C) = 25.00 - Pressure (atm) = 1.11 - Electrical balance (eq) = -1.075e-10 + Pressure (atm) = 1.13 + Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 12 - Total H = 1.111262e+02 - Total O = 5.560960e+01 + Total H = 1.111261e+002 + Total O = 5.561070e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.064e-06 9.687e-07 -5.973 -6.014 -0.041 - OH- 1.152e-08 1.033e-08 -7.938 -7.986 -0.048 - H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 -C(-4) 7.846e-04 - CH4 7.846e-04 7.866e-04 -3.105 -3.104 0.001 -C(4) 2.558e-02 - CO2 1.683e-02 1.687e-02 -1.774 -1.773 0.001 - HCO3- 8.584e-03 7.741e-03 -2.066 -2.111 -0.045 - CaHCO3+ 1.687e-04 1.521e-04 -3.773 -3.818 -0.045 - CaCO3 9.672e-07 9.696e-07 -6.014 -6.013 0.001 - CO3-2 5.667e-07 3.748e-07 -6.247 -6.426 -0.180 -Ca 2.500e-03 - Ca+2 2.330e-03 1.540e-03 -2.633 -2.812 -0.180 - CaHCO3+ 1.687e-04 1.521e-04 -3.773 -3.818 -0.045 - CaCO3 9.672e-07 9.696e-07 -6.014 -6.013 0.001 - CaOH+ 2.935e-10 2.637e-10 -9.532 -9.579 -0.047 -H(0) 5.241e-10 - H2 2.621e-10 2.627e-10 -9.582 -9.581 0.001 -N(-3) 3.756e-03 - NH4+ 3.754e-03 3.354e-03 -2.425 -2.474 -0.049 - NH3 1.968e-06 1.973e-06 -5.706 -5.705 0.001 -N(0) 3.946e-05 - N2 1.973e-05 1.978e-05 -4.705 -4.704 0.001 -N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.615 -61.663 -0.048 -N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.754 -83.802 -0.048 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.221 -73.219 0.001 + H+ 1.101e-006 1.002e-006 -5.958 -5.999 -0.041 + OH- 1.114e-008 9.982e-009 -7.953 -8.001 -0.047 + H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 +C(-4) 7.613e-004 + CH4 7.613e-004 7.632e-004 -3.118 -3.117 0.001 +C(4) 2.612e-002 + CO2 1.738e-002 1.742e-002 -1.760 -1.759 0.001 + HCO3- 8.568e-003 7.727e-003 -2.067 -2.112 -0.045 + CaHCO3+ 1.684e-004 1.519e-004 -3.774 -3.818 -0.045 + CaCO3 9.334e-007 9.357e-007 -6.030 -6.029 0.001 + CO3-2 5.465e-007 3.615e-007 -6.262 -6.442 -0.179 +Ca 2.500e-003 + Ca+2 2.331e-003 1.541e-003 -2.633 -2.812 -0.180 + CaHCO3+ 1.684e-004 1.519e-004 -3.774 -3.818 -0.045 + CaCO3 9.334e-007 9.357e-007 -6.030 -6.029 0.001 + CaOH+ 2.838e-010 2.550e-010 -9.547 -9.594 -0.046 +H(0) 5.160e-010 + H2 2.580e-010 2.586e-010 -9.588 -9.587 0.001 +N(-3) 3.740e-003 + NH4+ 3.738e-003 3.339e-003 -2.427 -2.476 -0.049 + NH3 1.894e-006 1.899e-006 -5.723 -5.722 0.001 +N(0) 3.830e-005 + N2 1.915e-005 1.920e-005 -4.718 -4.717 0.001 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.626 -61.674 -0.048 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.759 -83.807 -0.048 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.207 -73.206 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.90 -9.24 -8.34 CaCO3 - Calcite -0.76 -9.24 -8.48 CaCO3 - CH4(g) -0.24 -3.10 -2.86 CH4 - CO2(g) -0.31 -1.77 -1.47 CO2 - H2(g) -6.43 -9.58 -3.15 H2 + Aragonite -0.92 -9.25 -8.34 CaCO3 + Calcite -0.77 -9.25 -8.48 CaCO3 + CH4(g) -0.26 -3.12 -2.86 CH4 + CO2(g) -0.29 -1.76 -1.47 CO2 + H2(g) -6.44 -9.59 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O - N2(g) -1.44 -4.70 -3.26 N2 - NH3(g) -7.47 -5.70 1.77 NH3 - O2(g) -70.33 -73.22 -2.89 O2 + N2(g) -1.46 -4.72 -3.26 N2 + NH3(g) -7.49 -5.72 1.77 NH3 + O2(g) -70.31 -73.21 -2.89 O2 ------------------ diff --git a/ex7.sel b/ex7.sel index a3ea6e46..6b92c597 100644 --- a/ex7.sel +++ b/ex7.sel @@ -1,27 +1,28 @@ sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g) - 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 1 react -99 -1.5000 -26.1957 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 2 react 1.0000e-03 -1.3544 -0.4402 -3.8961 -8.3809 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 2 react 2.0000e-03 -1.2453 -0.1392 -3.6436 -8.1826 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 2 react 3.0000e-03 -1.1592 0.0130 -3.5015 -8.0869 1.1000e+00 8.5793e-05 1.9082e-03 5.4061e-06 8.0362e-05 2.4578e-08 6.3856e-13 - 2 react 4.0000e-03 -1.0929 0.0081 -3.3212 -8.0234 1.1000e+00 6.4416e-04 1.4327e-02 4.7279e-05 5.9660e-04 2.7953e-07 5.5492e-12 - 2 react 8.0000e-03 -0.9101 -0.0107 -2.9007 -7.8887 1.1000e+00 2.9972e-03 6.6664e-02 3.3511e-04 2.6587e-03 3.4247e-06 3.5204e-11 - 2 react 1.6000e-02 -0.7156 -0.0438 -2.4738 -7.7606 1.1000e+00 8.2421e-03 1.8332e-01 1.4423e-03 6.7746e-03 2.5169e-05 1.3002e-10 - 2 react 3.2000e-02 -0.5438 -0.0941 -2.0462 -7.6302 1.1000e+00 2.0521e-02 4.5644e-01 5.3332e-03 1.5021e-02 1.6775e-04 4.3718e-10 - 2 react 6.4000e-02 -0.4248 -0.1517 -1.7252 -7.5359 1.1000e+00 4.9404e-02 1.0988e+00 1.6888e-02 3.1671e-02 8.4558e-04 1.3075e-09 - 2 react 1.2500e-01 -0.3613 -0.1954 -1.5662 -7.4966 1.1000e+00 1.0982e-01 2.4427e+00 4.3447e-02 6.3666e-02 2.7111e-03 3.1820e-09 - 2 react 2.5000e-01 -0.3288 -0.2227 -1.4927 -7.4823 1.1000e+00 2.3770e-01 5.2868e+00 1.0135e-01 1.2940e-01 6.9491e-03 7.1171e-09 - 2 react 5.0000e-01 -0.3131 -0.2373 -1.4597 -7.4772 1.1000e+00 4.9570e-01 1.1025e+01 2.1912e-01 2.6094e-01 1.5635e-02 1.5019e-08 - 2 react 1.0000e+00 -0.3055 -0.2448 -1.4443 -7.4751 1.1000e+00 1.0128e+00 2.2527e+01 4.5565e-01 5.2406e-01 3.3103e-02 3.0832e-08 - 3 react 1.0000e-03 -2.7554 -3.2432 -4.4230 -9.1701 2.3652e-03 2.1751e-03 2.2500e+01 1.6151e-03 5.2527e-04 3.4720e-05 6.2162e-10 - 3 react 2.0000e-03 -2.6525 -2.9422 -4.1221 -8.9453 3.4435e-03 3.1668e-03 2.2500e+01 2.0468e-03 1.0505e-03 6.9421e-05 1.0430e-09 - 3 react 3.0000e-03 -2.5681 -2.7661 -3.9462 -8.8230 4.5301e-03 4.1661e-03 2.2500e+01 2.4862e-03 1.5758e-03 1.0409e-04 1.3823e-09 - 3 react 4.0000e-03 -2.4967 -2.6412 -3.8215 -8.7406 5.6217e-03 5.1699e-03 2.2500e+01 2.9303e-03 2.1010e-03 1.3872e-04 1.6713e-09 - 3 react 8.0000e-03 -2.2889 -2.3402 -3.5212 -8.5555 1.0011e-02 9.2068e-03 2.2500e+01 4.7283e-03 4.2016e-03 2.7697e-04 2.5595e-09 - 3 react 1.6000e-02 -2.0415 -2.0392 -3.2214 -8.3855 1.8825e-02 1.7312e-02 2.2500e+01 8.3576e-03 8.4019e-03 5.5233e-04 3.7856e-09 - 3 react 3.2000e-02 -1.7694 -1.7383 -2.9223 -8.2251 3.6471e-02 3.3540e-02 2.2500e+01 1.5640e-02 1.6800e-02 1.0998e-03 5.4762e-09 - 3 react 6.4000e-02 -1.4834 -1.4374 -2.6240 -8.0704 7.1755e-02 6.5989e-02 2.2500e+01 3.0213e-02 3.3590e-02 2.1859e-03 7.8205e-09 - 3 react 1.2500e-01 -1.2004 -1.1468 -2.3367 -7.9240 1.3896e-01 1.2779e-01 2.2500e+01 5.7976e-02 6.5580e-02 4.2353e-03 1.0956e-08 - 3 react 2.5000e-01 -0.9036 -0.8460 -2.0399 -7.7740 2.7653e-01 2.5431e-01 2.2500e+01 1.1482e-01 1.3110e-01 8.3897e-03 1.5474e-08 - 3 react 5.0000e-01 -0.6049 -0.5452 -1.7426 -7.6246 5.5147e-01 5.0716e-01 2.2500e+01 2.2843e-01 2.6209e-01 1.6634e-02 2.1827e-08 - 3 react 1.0000e+00 -0.3050 -0.2442 -1.4438 -7.4749 1.1013e+00 1.0128e+00 2.2500e+01 4.5563e-01 5.2406e-01 3.3101e-02 3.0813e-08 + 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 + 1 react -99 -1.5000 -26.2042 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 + 2 react 1.0000e-003 -1.3544 -0.4402 -3.8961 -8.3809 1.1000e+000 1.0000e-025 2.2242e-024 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 + 2 react 2.0000e-003 -1.2453 -0.1392 -3.6436 -8.1826 1.1000e+000 1.0000e-025 2.2242e-024 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 + 2 react 3.0000e-003 -1.1597 -0.0002 -3.4911 -8.0864 1.1000e+000 1.3518e-004 3.0067e-003 8.5072e-006 1.2284e-004 3.9667e-008 0.0000e+000 + 2 react 4.0000e-003 -1.0937 -0.0052 -3.3105 -8.0228 1.1000e+000 7.1146e-004 1.5824e-002 5.2128e-005 6.3903e-004 3.1639e-007 0.0000e+000 + 2 react 8.0000e-003 -0.9117 -0.0244 -2.8894 -7.8877 1.1000e+000 3.1430e-003 6.9907e-002 3.5018e-004 2.7009e-003 3.6858e-006 0.0000e+000 + 2 react 1.6000e-002 -0.7186 -0.0582 -2.4625 -7.7593 1.1000e+000 8.5745e-003 1.9071e-001 1.4900e-003 6.8168e-003 2.6875e-005 0.0000e+000 + 2 react 3.2000e-002 -0.5494 -0.1092 -2.0389 -7.6301 1.1000e+000 2.1309e-002 4.7395e-001 5.4678e-003 1.5065e-002 1.7712e-004 0.0000e+000 + 2 react 6.4000e-002 -0.4332 -0.1665 -1.7268 -7.5391 1.1000e+000 5.1202e-002 1.1388e+000 1.7167e-002 3.1724e-002 8.7314e-004 0.0000e+000 + 2 react 1.2500e-001 -0.3717 -0.2093 -1.5737 -7.5017 1.1000e+000 1.1352e-001 2.5248e+000 4.3849e-002 6.3726e-002 2.7539e-003 0.0000e+000 + 2 react 2.5000e-001 -0.3402 -0.2359 -1.5030 -7.4881 1.1000e+000 2.4517e-001 5.4531e+000 1.0183e-001 1.2946e-001 7.0001e-003 0.0000e+000 + 2 react 5.0000e-001 -0.3250 -0.2501 -1.4711 -7.4832 1.1000e+000 5.1067e-001 1.1358e+001 2.1964e-001 2.6101e-001 1.5690e-002 0.0000e+000 + 2 react 1.0000e+000 -0.3176 -0.2574 -1.4562 -7.4813 1.1000e+000 1.0428e+000 2.3193e+001 4.5620e-001 5.2412e-001 3.3161e-002 0.0000e+000 + 3 i_gas -99 -1.5000 -999.9990 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 + 3 react 1.0000e-003 -1.4934 -3.2570 -4.4500 -9.6620 6.3591e-002 6.0274e-002 2.3190e+001 3.0429e-002 5.2448e-004 3.3633e-005 0.0000e+000 + 3 react 2.0000e-003 -1.4870 -2.9559 -4.1477 -9.4003 6.4661e-002 6.1288e-002 2.3190e+001 3.0885e-002 1.0491e-003 6.7465e-005 0.0000e+000 + 3 react 3.0000e-003 -1.4806 -2.7798 -3.9709 -9.2483 6.5731e-002 6.2303e-002 2.3190e+001 3.1341e-002 1.5738e-003 1.0135e-004 0.0000e+000 + 3 react 4.0000e-003 -1.4744 -2.6548 -3.8456 -9.1411 6.6802e-002 6.3317e-002 2.3190e+001 3.1797e-002 2.0985e-003 1.3526e-004 0.0000e+000 + 3 react 8.0000e-003 -1.4501 -2.3538 -3.5438 -8.8864 7.1083e-002 6.7376e-002 2.3190e+001 3.3621e-002 4.1973e-003 2.7100e-004 0.0000e+000 + 3 react 1.6000e-002 -1.4054 -2.0527 -3.2424 -8.6396 7.9647e-002 7.5493e-002 2.3190e+001 3.7269e-002 8.3949e-003 5.4244e-004 0.0000e+000 + 3 react 3.2000e-002 -1.3278 -1.7517 -2.9416 -8.4054 9.6771e-002 9.1724e-002 2.3190e+001 4.4564e-002 1.6789e-002 1.0843e-003 0.0000e+000 + 3 react 6.4000e-002 -1.2048 -1.4507 -2.6416 -8.1887 1.3101e-001 1.2417e-001 2.3190e+001 5.9149e-002 3.3575e-002 2.1633e-003 0.0000e+000 + 3 react 1.2500e-001 -1.0375 -1.1601 -2.3528 -7.9980 1.9622e-001 1.8599e-001 2.3190e+001 8.6937e-002 6.5561e-002 4.2062e-003 0.0000e+000 + 3 react 2.5000e-001 -0.8189 -0.8592 -2.0546 -7.8181 3.2976e-001 3.1256e-001 2.3190e+001 1.4384e-001 1.3108e-001 8.3591e-003 0.0000e+000 + 3 react 5.0000e-001 -0.5658 -0.5583 -1.7563 -7.6510 5.9669e-001 5.6557e-001 2.3190e+001 2.5759e-001 2.6209e-001 1.6614e-002 0.0000e+000 + 3 react 1.0000e+000 -0.2909 -0.2573 -1.4568 -7.4916 1.1305e+000 1.0715e+000 2.3190e+001 4.8506e-001 5.2408e-001 3.3109e-002 0.0000e+000 diff --git a/ex8 b/ex8 index 57350e26..5d04573d 100644 --- a/ex8 +++ b/ex8 @@ -1,183 +1,104 @@ -TITLE Example 8.--Sorption of zinc on hydrous - iron oxides. +TITLE Example 8.--Sorption of zinc on hydrous iron oxides. SURFACE_SPECIES - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.18 - - Hfo_sOH = Hfo_sO- + H+ - log_k -8.82 - - Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.66 - - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.18 - - Hfo_wOH = Hfo_wO- + H+ - log_k -8.82 - - Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -2.32 + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.18 + Hfo_sOH = Hfo_sO- + H+ + log_k -8.82 + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.66 + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.18 + Hfo_wOH = Hfo_wO- + H+ + log_k -8.82 + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -2.32 SURFACE 1 - Hfo_sOH 5e-6 600. 0.09 - Hfo_wOH 2e-4 + Hfo_sOH 5e-6 600. 0.09 + Hfo_wOH 2e-4 +# -donnan +END SOLUTION 1 - -units mmol/kgw - pH 8.0 - Zn 0.0001 - Na 100. charge - N(5) 100. + -units mmol/kgw + pH 8.0 + Zn 0.0001 + Na 100. charge + N(5) 100. +SELECTED_OUTPUT + -file Zn1e_7 + -reset false +USER_PUNCH + 10 FOR i = 5.0 to 8 STEP 0.25 + 20 a$ = EOL$ + "USE solution 1" + CHR$(59) + " USE surface 1" + EOL$ + 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ + 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ + 50 a$ = a$ + "END" + EOL$ + 60 PUNCH a$ + 70 NEXT i +END SOLUTION 2 - -units mmol/kgw - pH 8.0 - Zn 0.1 - Na 100. charge - N(5) 100. -USE solution none + -units mmol/kgw + pH 8.0 + Zn 0.1 + Na 100. charge + N(5) 100. +SELECTED_OUTPUT + -file Zn1e_4 + -reset false +USER_PUNCH + 10 FOR i = 5 to 8 STEP 0.25 + 20 a$ = EOL$ + "USE solution 2" + CHR$(59) + " USE surface 1" + EOL$ + 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ + 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ + 50 a$ = a$ + "END" + EOL$ + 60 PUNCH a$ + 70 NEXT i +END # # Model definitions # PHASES - Fix_H+ - H+ = H+ - log_k 0.0 + Fix_H+ + H+ = H+ + log_k 0.0 END # # Zn = 1e-7 -# SELECTED_OUTPUT - -file ex8.sel - -molalities Zn+2 Hfo_wOZn+ Hfo_sOZn+ -USE solution 1 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -5.0 NaOH 10.0 + -file ex8.sel + -reset true + -molalities Zn+2 Hfo_wOZn+ Hfo_sOZn+ +USER_PUNCH + 10 +USER_GRAPH 1 Example 8 + -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_Balance + -chart_title "Total Zn = 1e-7 molal" + -axis_titles pH "MOLES PER KILOGRAM WATER" "CHARGE BALANCE, IN MILLIEQUIVALENTS" + -axis_scale x_axis 5.0 8.0 1 0.25 + -axis_scale y_axis 1e-11 1e-6 1 1 log + -axis_scale sy_axis -0.15 0 0.03 + -start + 10 GRAPH_X -LA("H+") + 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") + 30 GRAPH_SY CHARGE_BALANCE * 1e3 + -end +INCLUDE$ Zn1e_7 END -USE solution 1 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -5.25 NaOH 10.0 -END -USE solution 1 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -5.5 NaOH 10.0 -END -USE solution 1 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -5.75 NaOH 10.0 -END -USE solution 1 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -6.0 NaOH 10.0 -END -USE solution 1 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -6.25 NaOH 10.0 -END -USE solution 1 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -6.5 NaOH 10.0 -END -USE solution 1 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -6.75 NaOH 10.0 -END -USE solution 1 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -7.0 NaOH 10.0 -END -USE solution 1 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -7.25 NaOH 10.0 -END -USE solution 1 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -7.5 NaOH 10.0 -END -USE solution 1 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -7.75 NaOH 10.0 -END -USE solution 1 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -8.0 NaOH 10.0 +USER_GRAPH 1 + -detach END # # Zn = 1e-4 -# -USE solution 2 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -5.0 NaOH 10.0 -END -USE solution 2 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -5.25 NaOH 10.0 -END -USE solution 2 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -5.5 NaOH 10.0 -END -USE solution 2 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -5.75 NaOH 10.0 -END -USE solution 2 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -6.0 NaOH 10.0 -END -USE solution 2 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -6.25 NaOH 10.0 -END -USE solution 2 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -6.5 NaOH 10.0 -END -USE solution 2 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -6.75 NaOH 10.0 -END -USE solution 2 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -7.0 NaOH 10.0 -END -USE solution 2 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -7.25 NaOH 10.0 -END -USE solution 2 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -7.5 NaOH 10.0 -END -USE solution 2 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -7.75 NaOH 10.0 -END -USE solution 2 -USE surface 1 -EQUILIBRIUM_PHASES 1 - Fix_H+ -8.0 NaOH 10.0 -END +USER_GRAPH 2 Example 8 + -chart_title "Total Zn = 1e-4 molal" + -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_Balance + -axis_titles pH "MOLES PER KILOGRAM WATER" "CHARGE BALANCE, IN MILLIEQUIVALENTS" + -axis_scale x_axis 5.0 8.0 1 0.25 + -axis_scale y_axis 1e-8 1e-3 1 1 log + -axis_scale sy_axis -0.15 0 0.03 + -start + 10 GRAPH_X -LA("H+") + 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") + 30 GRAPH_SY CHARGE_BALANCE * 1e3 + -end +INCLUDE$ Zn1e_4 +END \ No newline at end of file diff --git a/ex8.out b/ex8.out index 8c16ba94..5d1ecb69 100644 --- a/ex8.out +++ b/ex8.out @@ -19,62 +19,71 @@ Reading data base. Reading input data for simulation 1. ------------------------------------ - TITLE Example 8.--Sorption of zinc on hydrous - iron oxides. + TITLE Example 8.--Sorption of zinc on hydrous iron oxides. SURFACE_SPECIES - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.18 - Hfo_sOH = Hfo_sO- + H+ - log_k -8.82 - Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.66 - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.18 - Hfo_wOH = Hfo_wO- + H+ - log_k -8.82 - Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -2.32 + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.18 + Hfo_sOH = Hfo_sO- + H+ + log_k -8.82 + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.66 + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.18 + Hfo_wOH = Hfo_wO- + H+ + log_k -8.82 + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -2.32 SURFACE 1 - Hfo_sOH 5e-6 600. 0.09 - Hfo_wOH 2e-4 - SOLUTION 1 - units mmol/kgw - pH 8.0 - Zn 0.0001 - Na 100. charge - N(5) 100. - SOLUTION 2 - units mmol/kgw - pH 8.0 - Zn 0.1 - Na 100. charge - N(5) 100. - USE solution none - PHASES - Fix_H+ - H+ = H+ - log_k 0.0 + Hfo_sOH 5e-6 600. 0.09 + Hfo_wOH 2e-4 END ----- TITLE ----- - Example 8.--Sorption of zinc on hydrous - iron oxides. + Example 8.--Sorption of zinc on hydrous iron oxides. +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1 + units mmol/kgw + pH 8.0 + Zn 0.0001 + Na 100. charge + N(5) 100. + SELECTED_OUTPUT + file Zn1e_7 + reset false + USER_PUNCH + 10 FOR i = 5.0 to 8 STEP 0.25 + 20 a$ = EOL$ + "USE solution 1" + CHR$(59) + " USE surface 1" + EOL$ + 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ + 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ + 50 a$ = a$ + "END" + EOL$ + 60 PUNCH a$ + 70 NEXT i + END ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. +WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. + -----------------------------Solution composition------------------------------ Elements Molality Moles - N(5) 1.000e-01 1.000e-01 - Na 1.000e-01 1.000e-01 Charge balance - Zn 1.000e-07 1.000e-07 + N(5) 1.000e-001 1.000e-001 + Na 1.000e-001 1.000e-001 Charge balance + Zn 1.000e-007 1.000e-007 ----------------------------Description of solution---------------------------- @@ -83,62 +92,91 @@ Initial solution 1. Specific Conductance (uS/cm, 25 oC) = 10335 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.000e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.361e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.361e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.214e-16 + Electrical balance (eq) = 7.352e-016 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 - Total H = 1.110124e+02 - Total O = 5.580622e+01 + Total H = 1.110124e+002 + Total O = 5.580622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.310e-06 9.977e-07 -5.883 -6.001 -0.118 - H+ 1.211e-08 1.000e-08 -7.917 -8.000 -0.083 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 1.384e-27 - H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 1.000e-01 - Na+ 1.000e-01 7.829e-02 -1.000 -1.106 -0.106 - NaOH 5.038e-08 5.155e-08 -7.298 -7.288 0.010 -O(0) 1.615e-38 - O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 -Zn 1.000e-07 - Zn+2 9.102e-08 3.428e-08 -7.041 -7.465 -0.424 - ZnOH+ 4.793e-09 3.746e-09 -8.319 -8.426 -0.107 - Zn(OH)2 4.189e-09 4.286e-09 -8.378 -8.368 0.010 - Zn(OH)3- 1.729e-12 1.351e-12 -11.762 -11.869 -0.107 - Zn(OH)4-2 5.721e-17 2.134e-17 -16.243 -16.671 -0.428 + OH- 1.310e-006 9.977e-007 -5.883 -6.001 -0.118 + H+ 1.211e-008 1.000e-008 -7.917 -8.000 -0.083 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 1.384e-027 + H2 6.918e-028 7.079e-028 -27.160 -27.150 0.010 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 1.000e-001 + Na+ 1.000e-001 7.829e-002 -1.000 -1.106 -0.106 + NaOH 5.038e-008 5.155e-008 -7.298 -7.288 0.010 +O(0) 1.615e-038 + O2 8.073e-039 8.261e-039 -38.093 -38.083 0.010 +Zn 1.000e-007 + Zn+2 9.102e-008 3.428e-008 -7.041 -7.465 -0.424 + ZnOH+ 4.793e-009 3.746e-009 -8.319 -8.426 -0.107 + Zn(OH)2 4.189e-009 4.286e-009 -8.378 -8.368 0.010 + Zn(OH)3- 1.729e-012 1.351e-012 -11.762 -11.869 -0.107 + Zn(OH)4-2 5.721e-017 2.134e-017 -16.243 -16.671 -0.428 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -24.00 -27.15 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O O2(g) -35.19 -38.08 -2.89 O2 Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + SOLUTION 2 + units mmol/kgw + pH 8.0 + Zn 0.1 + Na 100. charge + N(5) 100. + SELECTED_OUTPUT + file Zn1e_4 + reset false + USER_PUNCH + 10 FOR i = 5 to 8 STEP 0.25 + 20 a$ = EOL$ + "USE solution 2" + CHR$(59) + " USE surface 1" + EOL$ + 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ + 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ + 50 a$ = a$ + "END" + EOL$ + 60 PUNCH a$ + 70 NEXT i + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + Initial solution 2. -----------------------------Solution composition------------------------------ Elements Molality Moles - N(5) 1.000e-01 1.000e-01 - Na 9.981e-02 9.981e-02 Charge balance - Zn 1.000e-04 1.000e-04 + N(5) 1.000e-001 1.000e-001 + Na 9.981e-002 9.981e-002 Charge balance + Zn 1.000e-004 1.000e-004 ----------------------------Description of solution---------------------------- @@ -147,47 +185,46 @@ Initial solution 2. Specific Conductance (uS/cm, 25 oC) = 10333 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.001e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.452e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.452e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.292e-16 + Electrical balance (eq) = 7.708e-016 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 - Total H = 1.110124e+02 - Total O = 5.580623e+01 + Total H = 1.110124e+002 + Total O = 5.580623e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.310e-06 9.977e-07 -5.883 -6.001 -0.118 - H+ 1.211e-08 1.000e-08 -7.917 -8.000 -0.083 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 1.384e-27 - H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 -N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 -Na 9.981e-02 - Na+ 9.981e-02 7.814e-02 -1.001 -1.107 -0.106 - NaOH 5.028e-08 5.145e-08 -7.299 -7.289 0.010 -O(0) 1.615e-38 - O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 -Zn 1.000e-04 - Zn+2 9.102e-05 3.427e-05 -4.041 -4.465 -0.424 - ZnOH+ 4.792e-06 3.745e-06 -5.319 -5.427 -0.107 - Zn(OH)2 4.187e-06 4.285e-06 -5.378 -5.368 0.010 - Zn(OH)3- 1.728e-09 1.350e-09 -8.762 -8.870 -0.107 - Zn(OH)4-2 5.721e-14 2.133e-14 -13.243 -13.671 -0.428 + OH- 1.310e-006 9.977e-007 -5.883 -6.001 -0.118 + H+ 1.211e-008 1.000e-008 -7.917 -8.000 -0.083 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 1.384e-027 + H2 6.918e-028 7.079e-028 -27.160 -27.150 0.010 +N(5) 1.000e-001 + NO3- 1.000e-001 7.536e-002 -1.000 -1.123 -0.123 +Na 9.981e-002 + Na+ 9.981e-002 7.814e-002 -1.001 -1.107 -0.106 + NaOH 5.028e-008 5.145e-008 -7.299 -7.289 0.010 +O(0) 1.615e-038 + O2 8.073e-039 8.261e-039 -38.093 -38.083 0.010 +Zn 1.000e-004 + Zn+2 9.102e-005 3.427e-005 -4.041 -4.465 -0.424 + ZnOH+ 4.792e-006 3.745e-006 -5.319 -5.427 -0.107 + Zn(OH)2 4.187e-006 4.285e-006 -5.378 -5.368 0.010 + Zn(OH)3- 1.728e-009 1.350e-009 -8.762 -8.870 -0.107 + Zn(OH)4-2 5.721e-014 2.133e-014 -13.243 -13.671 -0.428 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -24.00 -27.15 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O O2(g) -35.19 -38.08 -2.89 O2 @@ -199,16 +236,44 @@ End of simulation. ------------------ ------------------------------------ -Reading input data for simulation 2. +Reading input data for simulation 4. +------------------------------------ + + PHASES + Fix_H+ + H+ = H+ + log_k 0.0 + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. ------------------------------------ SELECTED_OUTPUT - file ex8.sel - molalities Zn+2 Hfo_wOZn+ Hfo_sOZn+ + file ex8.sel + reset true + molalities Zn+2 Hfo_wOZn+ Hfo_sOZn+ + USER_PUNCH + 10 + USER_GRAPH 1 Example 8 + -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_Balance + -chart_title "Total Zn = 1e-7 molal" + -axis_titles pH "MOLES PER KILOGRAM WATER" "CHARGE BALANCE, IN MILLIEQUIVALENTS" + -axis_scale x_axis 5.0 8.0 1 0.25 + -axis_scale y_axis 1e-11 1e-6 1 1 log + -axis_scale sy_axis -0.15 0 0.03 + -start + 10 GRAPH_X -LA("H+") + 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") + 30 GRAPH_SY CHARGE_BALANCE * 1e3 + -end USE solution 1 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -5.0 NaOH 10.0 + Fix_H+ -5 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -226,47 +291,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.00 -5.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.273e-04 + NaOH is reactant 1.000e+001 1.000e+001 1.273e-004 ------------------------------Surface composition------------------------------ Hfo - 1.123e-04 Surface charge, eq - 2.007e-01 sigma, C/m**2 - 1.228e-01 psi, V - -4.778e+00 -F*psi/RT - 8.410e-03 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 1.123e-004 Surface charge, eq + 2.007e-001 sigma, C/m**2 + 1.228e-001 psi, V + -4.778e+000 -F*psi/RT + 8.410e-003 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH2+ 2.778e-06 0.556 2.778e-06 -5.556 - Hfo_sOH 2.182e-06 0.436 2.182e-06 -5.661 - Hfo_sO- 3.928e-08 0.008 3.928e-08 -7.406 - Hfo_sOZn+ 3.150e-10 0.000 3.150e-10 -9.502 + Hfo_sOH2+ 2.778e-006 0.556 2.778e-006 -5.556 + Hfo_sOH 2.182e-006 0.436 2.182e-006 -5.661 + Hfo_sO- 3.928e-008 0.008 3.928e-008 -7.406 + Hfo_sOZn+ 3.150e-010 0.000 3.150e-010 -9.502 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH2+ 1.111e-04 0.556 1.111e-04 -3.954 - Hfo_wOH 8.730e-05 0.437 8.730e-05 -4.059 - Hfo_wO- 1.571e-06 0.008 1.571e-06 -5.804 - Hfo_wOZn+ 1.319e-11 0.000 1.319e-11 -10.880 + Hfo_wOH2+ 1.111e-004 0.556 1.111e-004 -3.954 + Hfo_wOH 8.730e-005 0.437 8.730e-005 -4.059 + Hfo_wO- 1.571e-006 0.008 1.571e-006 -5.804 + Hfo_wOZn+ 1.319e-011 0.000 1.319e-011 -10.880 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.987e-02 9.987e-02 - Zn 9.967e-08 9.967e-08 + N 1.000e-001 1.000e-001 + Na 9.987e-002 9.987e-002 + Zn 9.967e-008 9.967e-008 ----------------------------Description of solution---------------------------- @@ -275,48 +340,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10333 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 9.994e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.211e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 9.994e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -1.211e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.123e-04 + Electrical balance (eq) = -1.123e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 16 - Total H = 1.110122e+02 - Total O = 5.580609e+01 + Iterations = 18 + Total H = 1.110122e+002 + Total O = 5.580609e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.211e-05 1.000e-05 -4.917 -5.000 -0.083 - OH- 1.309e-09 9.977e-10 -8.883 -9.001 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 - NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 -N(0) 1.543e-06 - N2 7.717e-07 7.897e-07 -6.113 -6.103 0.010 -N(3) 2.412e-13 - NO2- 2.412e-13 1.818e-13 -12.618 -12.740 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 9.987e-02 - Na+ 9.987e-02 7.819e-02 -1.001 -1.107 -0.106 - NaOH 5.032e-11 5.149e-11 -10.298 -10.288 0.010 -O(0) 3.859e-06 - O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 -Zn 9.967e-08 - Zn+2 9.967e-08 3.754e-08 -7.001 -7.425 -0.424 - ZnOH+ 5.250e-12 4.103e-12 -11.280 -11.387 -0.107 - Zn(OH)2 4.588e-15 4.695e-15 -14.338 -14.328 0.010 - Zn(OH)3- 1.893e-21 1.479e-21 -20.723 -20.830 -0.107 - Zn(OH)4-2 6.265e-29 2.337e-29 -28.203 -28.631 -0.428 + H+ 1.211e-005 1.000e-005 -4.917 -5.000 -0.083 + OH- 1.309e-009 9.977e-010 -8.883 -9.001 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.349 -43.339 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -52.670 -52.798 -0.128 + NH3 0.000e+000 0.000e+000 -57.052 -57.042 0.010 +N(0) 1.543e-006 + N2 7.717e-007 7.897e-007 -6.113 -6.103 0.010 +N(3) 2.412e-013 + NO2- 2.412e-013 1.818e-013 -12.618 -12.740 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 9.987e-002 + Na+ 9.987e-002 7.819e-002 -1.001 -1.107 -0.106 + NaOH 5.032e-011 5.149e-011 -10.298 -10.288 0.010 +O(0) 3.859e-006 + O2 1.929e-006 1.974e-006 -5.715 -5.705 0.010 +Zn 9.967e-008 + Zn+2 9.967e-008 3.754e-008 -7.001 -7.425 -0.424 + ZnOH+ 5.250e-012 4.103e-012 -11.280 -11.387 -0.107 + Zn(OH)2 4.588e-015 4.695e-015 -14.338 -14.328 0.010 + Zn(OH)3- 1.893e-021 1.479e-021 -20.723 -20.830 -0.107 + Zn(OH)4-2 6.265e-029 2.337e-029 -28.203 -28.631 -0.428 ------------------------------Saturation indices------------------------------- @@ -336,13 +401,13 @@ End of simulation. ------------------ ------------------------------------ -Reading input data for simulation 3. +Reading input data for simulation 6. ------------------------------------ USE solution 1 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -5.25 NaOH 10.0 + Fix_H+ -5.2500e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -360,47 +425,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.25 -5.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.060e-04 + NaOH is reactant 1.000e+001 1.000e+001 1.060e-004 ------------------------------Surface composition------------------------------ Hfo - 9.671e-05 Surface charge, eq - 1.728e-01 sigma, C/m**2 - 1.152e-01 psi, V - -4.485e+00 -F*psi/RT - 1.127e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 9.671e-005 Surface charge, eq + 1.728e-001 sigma, C/m**2 + 1.152e-001 psi, V + -4.485e+000 -F*psi/RT + 1.127e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 2.520e-06 0.504 2.520e-06 -5.599 - Hfo_sOH2+ 2.419e-06 0.484 2.419e-06 -5.616 - Hfo_sO- 6.017e-08 0.012 6.017e-08 -7.221 - Hfo_sOZn+ 8.622e-10 0.000 8.622e-10 -9.064 + Hfo_sOH 2.520e-006 0.504 2.520e-006 -5.599 + Hfo_sOH2+ 2.419e-006 0.484 2.419e-006 -5.616 + Hfo_sO- 6.017e-008 0.012 6.017e-008 -7.221 + Hfo_sOZn+ 8.622e-010 0.000 8.622e-010 -9.064 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.008e-04 0.504 1.008e-04 -3.996 - Hfo_wOH2+ 9.676e-05 0.484 9.676e-05 -4.014 - Hfo_wO- 2.407e-06 0.012 2.407e-06 -5.618 - Hfo_wOZn+ 3.612e-11 0.000 3.612e-11 -10.442 + Hfo_wOH 1.008e-004 0.504 1.008e-004 -3.996 + Hfo_wOH2+ 9.676e-005 0.484 9.676e-005 -4.014 + Hfo_wO- 2.407e-006 0.012 2.407e-006 -5.618 + Hfo_wOZn+ 3.612e-011 0.000 3.612e-011 -10.442 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.990e-02 9.990e-02 - Zn 9.910e-08 9.910e-08 + N 1.000e-001 1.000e-001 + Na 9.990e-002 9.990e-002 + Zn 9.910e-008 9.910e-008 ----------------------------Description of solution---------------------------- @@ -409,48 +474,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10333 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 9.995e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -6.809e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 9.995e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -6.809e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -9.671e-05 + Electrical balance (eq) = -9.671e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 15 - Total H = 1.110122e+02 - Total O = 5.580611e+01 + Total H = 1.110122e+002 + Total O = 5.580611e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 6.812e-06 5.623e-06 -5.167 -5.250 -0.083 - OH- 2.329e-09 1.774e-09 -8.633 -8.751 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 - NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 -N(0) 1.111e-06 - N2 5.554e-07 5.683e-07 -6.255 -6.245 0.010 -N(3) 2.843e-13 - NO2- 2.843e-13 2.143e-13 -12.546 -12.669 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 9.990e-02 - Na+ 9.990e-02 7.821e-02 -1.000 -1.107 -0.106 - NaOH 8.949e-11 9.158e-11 -10.048 -10.038 0.010 -O(0) 2.777e-06 - O2 1.388e-06 1.421e-06 -5.857 -5.847 0.010 -Zn 9.910e-08 - Zn+2 9.909e-08 3.733e-08 -7.004 -7.428 -0.424 - ZnOH+ 9.281e-12 7.254e-12 -11.032 -11.139 -0.107 - Zn(OH)2 1.442e-14 1.476e-14 -13.841 -13.831 0.010 - Zn(OH)3- 1.058e-20 8.272e-21 -19.975 -20.082 -0.107 - Zn(OH)4-2 6.228e-28 2.323e-28 -27.206 -27.634 -0.428 + H+ 6.812e-006 5.623e-006 -5.167 -5.250 -0.083 + OH- 2.329e-009 1.774e-009 -8.633 -8.751 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.278 -43.268 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -52.884 -53.012 -0.128 + NH3 0.000e+000 0.000e+000 -57.017 -57.007 0.010 +N(0) 1.111e-006 + N2 5.554e-007 5.683e-007 -6.255 -6.245 0.010 +N(3) 2.843e-013 + NO2- 2.843e-013 2.143e-013 -12.546 -12.669 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 9.990e-002 + Na+ 9.990e-002 7.821e-002 -1.000 -1.107 -0.106 + NaOH 8.949e-011 9.158e-011 -10.048 -10.038 0.010 +O(0) 2.777e-006 + O2 1.388e-006 1.421e-006 -5.857 -5.847 0.010 +Zn 9.910e-008 + Zn+2 9.909e-008 3.733e-008 -7.004 -7.428 -0.424 + ZnOH+ 9.281e-012 7.254e-012 -11.032 -11.139 -0.107 + Zn(OH)2 1.442e-014 1.476e-014 -13.841 -13.831 0.010 + Zn(OH)3- 1.058e-020 8.272e-021 -19.975 -20.082 -0.107 + Zn(OH)4-2 6.228e-028 2.323e-028 -27.206 -27.634 -0.428 ------------------------------Saturation indices------------------------------- @@ -470,13 +535,13 @@ End of simulation. ------------------ ------------------------------------ -Reading input data for simulation 4. +Reading input data for simulation 7. ------------------------------------ USE solution 1 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -5.5 NaOH 10.0 + Fix_H+ -5.5000e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -494,47 +559,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.50 -5.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 8.815e-05 + NaOH is reactant 1.000e+001 1.000e+001 8.815e-005 ------------------------------Surface composition------------------------------ Hfo - 8.217e-05 Surface charge, eq - 1.468e-01 sigma, C/m**2 - 1.071e-01 psi, V - -4.168e+00 -F*psi/RT - 1.549e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 8.217e-005 Surface charge, eq + 1.468e-001 sigma, C/m**2 + 1.071e-001 psi, V + -4.168e+000 -F*psi/RT + 1.549e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 2.820e-06 0.564 2.820e-06 -5.550 - Hfo_sOH2+ 2.090e-06 0.418 2.090e-06 -5.680 - Hfo_sO- 8.716e-08 0.017 8.716e-08 -7.060 - Hfo_sOZn+ 2.320e-09 0.000 2.320e-09 -8.635 + Hfo_sOH 2.820e-006 0.564 2.820e-006 -5.550 + Hfo_sOH2+ 2.090e-006 0.418 2.090e-006 -5.680 + Hfo_sO- 8.716e-008 0.017 8.716e-008 -7.060 + Hfo_sOZn+ 2.320e-009 0.000 2.320e-009 -8.635 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.129e-04 0.564 1.129e-04 -3.947 - Hfo_wOH2+ 8.365e-05 0.418 8.365e-05 -4.078 - Hfo_wO- 3.488e-06 0.017 3.488e-06 -5.457 - Hfo_wOZn+ 9.722e-11 0.000 9.722e-11 -10.012 + Hfo_wOH 1.129e-004 0.564 1.129e-004 -3.947 + Hfo_wOH2+ 8.365e-005 0.418 8.365e-005 -4.078 + Hfo_wO- 3.488e-006 0.017 3.488e-006 -5.457 + Hfo_wOZn+ 9.722e-011 0.000 9.722e-011 -10.012 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.991e-02 9.991e-02 - Zn 9.758e-08 9.758e-08 + N 1.000e-001 1.000e-001 + Na 9.991e-002 9.991e-002 + Zn 9.758e-008 9.758e-008 ----------------------------Description of solution---------------------------- @@ -543,48 +608,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10333 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 9.996e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.826e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 9.996e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -3.826e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -8.217e-05 + Electrical balance (eq) = -8.217e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 Iterations = 15 - Total H = 1.110123e+02 - Total O = 5.580613e+01 + Total H = 1.110123e+002 + Total O = 5.580613e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 3.830e-06 3.162e-06 -5.417 -5.500 -0.083 - OH- 4.141e-09 3.155e-09 -8.383 -8.501 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 - NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 -N(0) 7.994e-07 - N2 3.997e-07 4.090e-07 -6.398 -6.388 0.010 -N(3) 3.351e-13 - NO2- 3.351e-13 2.526e-13 -12.475 -12.598 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 9.991e-02 - Na+ 9.991e-02 7.822e-02 -1.000 -1.107 -0.106 - NaOH 1.592e-10 1.629e-10 -9.798 -9.788 0.010 -O(0) 1.998e-06 - O2 9.992e-07 1.023e-06 -6.000 -5.990 0.010 -Zn 9.758e-08 - Zn+2 9.757e-08 3.675e-08 -7.011 -7.435 -0.424 - ZnOH+ 1.625e-11 1.270e-11 -10.789 -10.896 -0.107 - Zn(OH)2 4.491e-14 4.595e-14 -13.348 -13.338 0.010 - Zn(OH)3- 5.860e-20 4.580e-20 -19.232 -19.339 -0.107 - Zn(OH)4-2 6.133e-27 2.288e-27 -26.212 -26.641 -0.428 + H+ 3.830e-006 3.162e-006 -5.417 -5.500 -0.083 + OH- 4.141e-009 3.155e-009 -8.383 -8.501 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.206 -43.196 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.099 -53.227 -0.128 + NH3 0.000e+000 0.000e+000 -56.981 -56.971 0.010 +N(0) 7.994e-007 + N2 3.997e-007 4.090e-007 -6.398 -6.388 0.010 +N(3) 3.351e-013 + NO2- 3.351e-013 2.526e-013 -12.475 -12.598 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 9.991e-002 + Na+ 9.991e-002 7.822e-002 -1.000 -1.107 -0.106 + NaOH 1.592e-010 1.629e-010 -9.798 -9.788 0.010 +O(0) 1.998e-006 + O2 9.992e-007 1.023e-006 -6.000 -5.990 0.010 +Zn 9.758e-008 + Zn+2 9.757e-008 3.675e-008 -7.011 -7.435 -0.424 + ZnOH+ 1.625e-011 1.270e-011 -10.789 -10.896 -0.107 + Zn(OH)2 4.491e-014 4.595e-014 -13.348 -13.338 0.010 + Zn(OH)3- 5.860e-020 4.580e-020 -19.232 -19.339 -0.107 + Zn(OH)4-2 6.133e-027 2.288e-027 -26.212 -26.641 -0.428 ------------------------------Saturation indices------------------------------- @@ -604,13 +669,13 @@ End of simulation. ------------------ ------------------------------------ -Reading input data for simulation 5. +Reading input data for simulation 8. ------------------------------------ USE solution 1 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -5.75 NaOH 10.0 + Fix_H+ -5.7500e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -628,47 +693,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.75 -5.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 7.298e-05 + NaOH is reactant 1.000e+001 1.000e+001 7.298e-005 ------------------------------Surface composition------------------------------ Hfo - 6.891e-05 Surface charge, eq - 1.231e-01 sigma, C/m**2 - 9.836e-02 psi, V - -3.829e+00 -F*psi/RT - 2.174e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 6.891e-005 Surface charge, eq + 1.231e-001 sigma, C/m**2 + 9.836e-002 psi, V + -3.829e+000 -F*psi/RT + 2.174e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 3.075e-06 0.615 3.075e-06 -5.512 - Hfo_sOH2+ 1.799e-06 0.360 1.799e-06 -5.745 - Hfo_sO- 1.204e-07 0.024 1.204e-07 -6.919 - Hfo_sOZn+ 6.061e-09 0.001 6.061e-09 -8.217 + Hfo_sOH 3.075e-006 0.615 3.075e-006 -5.512 + Hfo_sOH2+ 1.799e-006 0.360 1.799e-006 -5.745 + Hfo_sO- 1.204e-007 0.024 1.204e-007 -6.919 + Hfo_sOZn+ 6.061e-009 0.001 6.061e-009 -8.217 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.231e-04 0.616 1.231e-04 -3.910 - Hfo_wOH2+ 7.205e-05 0.360 7.205e-05 -4.142 - Hfo_wO- 4.821e-06 0.024 4.821e-06 -5.317 - Hfo_wOZn+ 2.542e-10 0.000 2.542e-10 -9.595 + Hfo_wOH 1.231e-004 0.616 1.231e-004 -3.910 + Hfo_wOH2+ 7.205e-005 0.360 7.205e-005 -4.142 + Hfo_wO- 4.821e-006 0.024 4.821e-006 -5.317 + Hfo_wOZn+ 2.542e-010 0.000 2.542e-010 -9.595 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.993e-02 9.993e-02 - Zn 9.368e-08 9.368e-08 + N 1.000e-001 1.000e-001 + Na 9.993e-002 9.993e-002 + Zn 9.368e-008 9.368e-008 ----------------------------Description of solution---------------------------- @@ -677,48 +742,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10333 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 9.997e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.146e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 9.997e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -2.146e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.891e-05 + Electrical balance (eq) = -6.891e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 15 - Total H = 1.110123e+02 - Total O = 5.580615e+01 + Total H = 1.110123e+002 + Total O = 5.580615e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.154e-06 1.778e-06 -5.667 -5.750 -0.083 - OH- 7.364e-09 5.610e-09 -8.133 -8.251 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 - NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 -N(0) 5.753e-07 - N2 2.877e-07 2.944e-07 -6.541 -6.531 0.010 -N(3) 3.950e-13 - NO2- 3.950e-13 2.977e-13 -12.403 -12.526 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 9.993e-02 - Na+ 9.993e-02 7.824e-02 -1.000 -1.107 -0.106 - NaOH 2.831e-10 2.897e-10 -9.548 -9.538 0.010 -O(0) 1.438e-06 - O2 7.191e-07 7.359e-07 -6.143 -6.133 0.010 -Zn 9.368e-08 - Zn+2 9.366e-08 3.528e-08 -7.028 -7.452 -0.424 - ZnOH+ 2.774e-11 2.168e-11 -10.557 -10.664 -0.107 - Zn(OH)2 1.363e-13 1.395e-13 -12.865 -12.855 0.010 - Zn(OH)3- 3.163e-19 2.472e-19 -18.500 -18.607 -0.107 - Zn(OH)4-2 5.887e-26 2.196e-26 -25.230 -25.658 -0.428 + H+ 2.154e-006 1.778e-006 -5.667 -5.750 -0.083 + OH- 7.364e-009 5.610e-009 -8.133 -8.251 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.135 -43.125 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.313 -53.441 -0.128 + NH3 0.000e+000 0.000e+000 -56.945 -56.935 0.010 +N(0) 5.753e-007 + N2 2.877e-007 2.944e-007 -6.541 -6.531 0.010 +N(3) 3.950e-013 + NO2- 3.950e-013 2.977e-013 -12.403 -12.526 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 9.993e-002 + Na+ 9.993e-002 7.824e-002 -1.000 -1.107 -0.106 + NaOH 2.831e-010 2.897e-010 -9.548 -9.538 0.010 +O(0) 1.438e-006 + O2 7.191e-007 7.359e-007 -6.143 -6.133 0.010 +Zn 9.368e-008 + Zn+2 9.366e-008 3.528e-008 -7.028 -7.452 -0.424 + ZnOH+ 2.774e-011 2.168e-011 -10.557 -10.664 -0.107 + Zn(OH)2 1.363e-013 1.395e-013 -12.865 -12.855 0.010 + Zn(OH)3- 3.163e-019 2.472e-019 -18.500 -18.607 -0.107 + Zn(OH)4-2 5.887e-026 2.196e-026 -25.230 -25.658 -0.428 ------------------------------Saturation indices------------------------------- @@ -738,13 +803,13 @@ End of simulation. ------------------ ------------------------------------ -Reading input data for simulation 6. +Reading input data for simulation 9. ------------------------------------ USE solution 1 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -6.0 NaOH 10.0 + Fix_H+ -6 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -762,47 +827,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.00 -6.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 5.997e-05 + NaOH is reactant 1.000e+001 1.000e+001 5.997e-005 ------------------------------Surface composition------------------------------ Hfo - 5.703e-05 Surface charge, eq - 1.019e-01 sigma, C/m**2 - 8.913e-02 psi, V - -3.469e+00 -F*psi/RT - 3.114e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 5.703e-005 Surface charge, eq + 1.019e-001 sigma, C/m**2 + 8.913e-002 psi, V + -3.469e+000 -F*psi/RT + 3.114e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 3.280e-06 0.656 3.280e-06 -5.484 - Hfo_sOH2+ 1.546e-06 0.309 1.546e-06 -5.811 - Hfo_sO- 1.594e-07 0.032 1.594e-07 -6.797 - Hfo_sOZn+ 1.486e-08 0.003 1.486e-08 -7.828 + Hfo_sOH 3.280e-006 0.656 3.280e-006 -5.484 + Hfo_sOH2+ 1.546e-006 0.309 1.546e-006 -5.811 + Hfo_sO- 1.594e-007 0.032 1.594e-007 -6.797 + Hfo_sOZn+ 1.486e-008 0.003 1.486e-008 -7.828 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.316e-04 0.658 1.316e-04 -3.881 - Hfo_wOH2+ 6.202e-05 0.310 6.202e-05 -4.207 - Hfo_wO- 6.395e-06 0.032 6.395e-06 -5.194 - Hfo_wOZn+ 6.241e-10 0.000 6.241e-10 -9.205 + Hfo_wOH 1.316e-004 0.658 1.316e-004 -3.881 + Hfo_wOH2+ 6.202e-005 0.310 6.202e-005 -4.207 + Hfo_wO- 6.395e-006 0.032 6.395e-006 -5.194 + Hfo_wOZn+ 6.241e-010 0.000 6.241e-010 -9.205 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.994e-02 9.994e-02 - Zn 8.452e-08 8.452e-08 + N 1.000e-001 1.000e-001 + Na 9.994e-002 9.994e-002 + Zn 8.452e-008 8.452e-008 ----------------------------Description of solution---------------------------- @@ -811,48 +876,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10333 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 9.997e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.198e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 9.997e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -1.198e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.703e-05 + Electrical balance (eq) = -5.703e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 14 - Total H = 1.110123e+02 - Total O = 5.580616e+01 + Total H = 1.110123e+002 + Total O = 5.580616e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.211e-06 1.000e-06 -5.917 -6.000 -0.083 - OH- 1.310e-08 9.977e-09 -7.883 -8.001 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 - NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 -N(0) 4.140e-07 - N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 -N(3) 4.656e-13 - NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 9.994e-02 - Na+ 9.994e-02 7.824e-02 -1.000 -1.107 -0.106 - NaOH 5.035e-10 5.152e-10 -9.298 -9.288 0.010 -O(0) 1.035e-06 - O2 5.176e-07 5.296e-07 -6.286 -6.276 0.010 -Zn 8.452e-08 - Zn+2 8.448e-08 3.182e-08 -7.073 -7.497 -0.424 - ZnOH+ 4.449e-11 3.477e-11 -10.352 -10.459 -0.107 - Zn(OH)2 3.888e-13 3.979e-13 -12.410 -12.400 0.010 - Zn(OH)3- 1.604e-18 1.254e-18 -17.795 -17.902 -0.107 - Zn(OH)4-2 5.310e-25 1.981e-25 -24.275 -24.703 -0.428 + H+ 1.211e-006 1.000e-006 -5.917 -6.000 -0.083 + OH- 1.310e-008 9.977e-009 -7.883 -8.001 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.063 -43.053 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.527 -53.655 -0.128 + NH3 0.000e+000 0.000e+000 -56.909 -56.899 0.010 +N(0) 4.140e-007 + N2 2.070e-007 2.118e-007 -6.684 -6.674 0.010 +N(3) 4.656e-013 + NO2- 4.656e-013 3.509e-013 -12.332 -12.455 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 9.994e-002 + Na+ 9.994e-002 7.824e-002 -1.000 -1.107 -0.106 + NaOH 5.035e-010 5.152e-010 -9.298 -9.288 0.010 +O(0) 1.035e-006 + O2 5.176e-007 5.296e-007 -6.286 -6.276 0.010 +Zn 8.452e-008 + Zn+2 8.448e-008 3.182e-008 -7.073 -7.497 -0.424 + ZnOH+ 4.449e-011 3.477e-011 -10.352 -10.459 -0.107 + Zn(OH)2 3.888e-013 3.979e-013 -12.410 -12.400 0.010 + Zn(OH)3- 1.604e-018 1.254e-018 -17.795 -17.902 -0.107 + Zn(OH)4-2 5.310e-025 1.981e-025 -24.275 -24.703 -0.428 ------------------------------Saturation indices------------------------------- @@ -871,14 +936,14 @@ Zn 8.452e-08 End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 7. ------------------------------------- +------------------------------------- +Reading input data for simulation 10. +------------------------------------- USE solution 1 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -6.25 NaOH 10.0 + Fix_H+ -6.2500e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -896,47 +961,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.25 -6.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 4.875e-05 + NaOH is reactant 1.000e+001 1.000e+001 4.875e-005 ------------------------------Surface composition------------------------------ Hfo - 4.650e-05 Surface charge, eq - 8.309e-02 sigma, C/m**2 - 7.940e-02 psi, V - -3.091e+00 -F*psi/RT - 4.547e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 4.650e-005 Surface charge, eq + 8.309e-002 sigma, C/m**2 + 7.940e-002 psi, V + -3.091e+000 -F*psi/RT + 4.547e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 3.435e-06 0.687 3.435e-06 -5.464 - Hfo_sOH2+ 1.330e-06 0.266 1.330e-06 -5.876 - Hfo_sO- 2.033e-07 0.041 2.033e-07 -6.692 - Hfo_sOZn+ 3.190e-08 0.006 3.190e-08 -7.496 + Hfo_sOH 3.435e-006 0.687 3.435e-006 -5.464 + Hfo_sOH2+ 1.330e-006 0.266 1.330e-006 -5.876 + Hfo_sO- 2.033e-007 0.041 2.033e-007 -6.692 + Hfo_sOZn+ 3.190e-008 0.006 3.190e-008 -7.496 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.383e-04 0.691 1.383e-04 -3.859 - Hfo_wOH2+ 5.352e-05 0.268 5.352e-05 -4.271 - Hfo_wO- 8.186e-06 0.041 8.186e-06 -5.087 - Hfo_wOZn+ 1.345e-09 0.000 1.345e-09 -8.871 + Hfo_wOH 1.383e-004 0.691 1.383e-004 -3.859 + Hfo_wOH2+ 5.352e-005 0.268 5.352e-005 -4.271 + Hfo_wO- 8.186e-006 0.041 8.186e-006 -5.087 + Hfo_wOZn+ 1.345e-009 0.000 1.345e-009 -8.871 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.995e-02 9.995e-02 - Zn 6.676e-08 6.676e-08 + N 1.000e-001 1.000e-001 + Na 9.995e-002 9.995e-002 + Zn 6.676e-008 6.676e-008 ----------------------------Description of solution---------------------------- @@ -945,48 +1010,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10333 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 9.998e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -6.569e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 9.998e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -6.569e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.650e-05 + Electrical balance (eq) = -4.650e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 14 - Total H = 1.110123e+02 - Total O = 5.580617e+01 + Total H = 1.110123e+002 + Total O = 5.580617e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 6.812e-07 5.623e-07 -6.167 -6.250 -0.083 - OH- 2.329e-08 1.774e-08 -7.633 -7.751 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.742 -53.869 -0.128 - NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 -N(0) 2.980e-07 - N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 -N(3) 5.488e-13 - NO2- 5.488e-13 4.137e-13 -12.261 -12.383 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 9.995e-02 - Na+ 9.995e-02 7.825e-02 -1.000 -1.106 -0.106 - NaOH 8.954e-10 9.163e-10 -9.048 -9.038 0.010 -O(0) 7.449e-07 - O2 3.725e-07 3.811e-07 -6.429 -6.419 0.010 -Zn 6.676e-08 - Zn+2 6.670e-08 2.512e-08 -7.176 -7.600 -0.424 - ZnOH+ 6.247e-11 4.882e-11 -10.204 -10.311 -0.107 - Zn(OH)2 9.707e-13 9.933e-13 -12.013 -12.003 0.010 - Zn(OH)3- 7.123e-18 5.567e-18 -17.147 -17.254 -0.107 - Zn(OH)4-2 4.192e-24 1.564e-24 -23.378 -23.806 -0.428 + H+ 6.812e-007 5.623e-007 -6.167 -6.250 -0.083 + OH- 2.329e-008 1.774e-008 -7.633 -7.751 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.992 -42.982 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.742 -53.869 -0.128 + NH3 0.000e+000 0.000e+000 -56.874 -56.864 0.010 +N(0) 2.980e-007 + N2 1.490e-007 1.525e-007 -6.827 -6.817 0.010 +N(3) 5.488e-013 + NO2- 5.488e-013 4.137e-013 -12.261 -12.383 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 9.995e-002 + Na+ 9.995e-002 7.825e-002 -1.000 -1.106 -0.106 + NaOH 8.954e-010 9.163e-010 -9.048 -9.038 0.010 +O(0) 7.449e-007 + O2 3.725e-007 3.811e-007 -6.429 -6.419 0.010 +Zn 6.676e-008 + Zn+2 6.670e-008 2.512e-008 -7.176 -7.600 -0.424 + ZnOH+ 6.247e-011 4.882e-011 -10.204 -10.311 -0.107 + Zn(OH)2 9.707e-013 9.933e-013 -12.013 -12.003 0.010 + Zn(OH)3- 7.123e-018 5.567e-018 -17.147 -17.254 -0.107 + Zn(OH)4-2 4.192e-024 1.564e-024 -23.378 -23.806 -0.428 ------------------------------Saturation indices------------------------------- @@ -1005,14 +1070,14 @@ Zn 6.676e-08 End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 8. ------------------------------------- +------------------------------------- +Reading input data for simulation 11. +------------------------------------- USE solution 1 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -6.5 NaOH 10.0 + Fix_H+ -6.5000e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -1030,47 +1095,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.50 -6.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 3.904e-05 + NaOH is reactant 1.000e+001 1.000e+001 3.904e-005 ------------------------------Surface composition------------------------------ Hfo - 3.724e-05 Surface charge, eq - 6.654e-02 sigma, C/m**2 - 6.920e-02 psi, V - -2.694e+00 -F*psi/RT - 6.764e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 3.724e-005 Surface charge, eq + 6.654e-002 sigma, C/m**2 + 6.920e-002 psi, V + -2.694e+000 -F*psi/RT + 6.764e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 3.546e-06 0.709 3.546e-06 -5.450 - Hfo_sOH2+ 1.148e-06 0.230 1.148e-06 -5.940 - Hfo_sO- 2.509e-07 0.050 2.509e-07 -6.600 - Hfo_sOZn+ 5.526e-08 0.011 5.526e-08 -7.258 + Hfo_sOH 3.546e-006 0.709 3.546e-006 -5.450 + Hfo_sOH2+ 1.148e-006 0.230 1.148e-006 -5.940 + Hfo_sO- 2.509e-007 0.050 2.509e-007 -6.600 + Hfo_sOZn+ 5.526e-008 0.011 5.526e-008 -7.258 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.434e-04 0.717 1.434e-04 -3.843 - Hfo_wOH2+ 4.643e-05 0.232 4.643e-05 -4.333 - Hfo_wO- 1.015e-05 0.051 1.015e-05 -4.994 - Hfo_wOZn+ 2.341e-09 0.000 2.341e-09 -8.631 + Hfo_wOH 1.434e-004 0.717 1.434e-004 -3.843 + Hfo_wOH2+ 4.643e-005 0.232 4.643e-005 -4.333 + Hfo_wO- 1.015e-005 0.051 1.015e-005 -4.994 + Hfo_wOZn+ 2.341e-009 0.000 2.341e-009 -8.631 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.996e-02 9.996e-02 - Zn 4.239e-08 4.239e-08 + N 1.000e-001 1.000e-001 + Na 9.996e-002 9.996e-002 + Zn 4.239e-008 4.239e-008 ----------------------------Description of solution---------------------------- @@ -1079,48 +1144,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10333 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 9.998e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.400e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 9.998e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -3.400e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.724e-05 + Electrical balance (eq) = -3.724e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 14 - Total H = 1.110124e+02 - Total O = 5.580618e+01 + Total H = 1.110124e+002 + Total O = 5.580618e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 3.831e-07 3.162e-07 -6.417 -6.500 -0.083 - OH- 4.141e-08 3.155e-08 -7.383 -7.501 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 - NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 -N(0) 2.145e-07 - N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 -N(3) 6.470e-13 - NO2- 6.470e-13 4.876e-13 -12.189 -12.312 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 9.996e-02 - Na+ 9.996e-02 7.826e-02 -1.000 -1.106 -0.106 - NaOH 1.592e-09 1.630e-09 -8.798 -8.788 0.010 -O(0) 5.361e-07 - O2 2.681e-07 2.743e-07 -6.572 -6.562 0.010 -Zn 4.239e-08 - Zn+2 4.232e-08 1.594e-08 -7.373 -7.797 -0.424 - ZnOH+ 7.049e-11 5.509e-11 -10.152 -10.259 -0.107 - Zn(OH)2 1.948e-12 1.993e-12 -11.710 -11.700 0.010 - Zn(OH)3- 2.542e-17 1.986e-17 -16.595 -16.702 -0.107 - Zn(OH)4-2 2.660e-23 9.922e-24 -22.575 -23.003 -0.428 + H+ 3.831e-007 3.162e-007 -6.417 -6.500 -0.083 + OH- 4.141e-008 3.155e-008 -7.383 -7.501 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.921 -42.911 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.956 -54.084 -0.128 + NH3 0.000e+000 0.000e+000 -56.838 -56.828 0.010 +N(0) 2.145e-007 + N2 1.072e-007 1.097e-007 -6.970 -6.960 0.010 +N(3) 6.470e-013 + NO2- 6.470e-013 4.876e-013 -12.189 -12.312 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 9.996e-002 + Na+ 9.996e-002 7.826e-002 -1.000 -1.106 -0.106 + NaOH 1.592e-009 1.630e-009 -8.798 -8.788 0.010 +O(0) 5.361e-007 + O2 2.681e-007 2.743e-007 -6.572 -6.562 0.010 +Zn 4.239e-008 + Zn+2 4.232e-008 1.594e-008 -7.373 -7.797 -0.424 + ZnOH+ 7.049e-011 5.509e-011 -10.152 -10.259 -0.107 + Zn(OH)2 1.948e-012 1.993e-012 -11.710 -11.700 0.010 + Zn(OH)3- 2.542e-017 1.986e-017 -16.595 -16.702 -0.107 + Zn(OH)4-2 2.660e-023 9.922e-024 -22.575 -23.003 -0.428 ------------------------------Saturation indices------------------------------- @@ -1139,14 +1204,14 @@ Zn 4.239e-08 End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 9. ------------------------------------- +------------------------------------- +Reading input data for simulation 12. +------------------------------------- USE solution 1 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -6.75 NaOH 10.0 + Fix_H+ -6.7500e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -1164,47 +1229,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.75 -6.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 3.063e-05 + NaOH is reactant 1.000e+001 1.000e+001 3.063e-005 ------------------------------Surface composition------------------------------ Hfo - 2.913e-05 Surface charge, eq - 5.205e-02 sigma, C/m**2 - 5.854e-02 psi, V - -2.278e+00 -F*psi/RT - 1.024e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 2.913e-005 Surface charge, eq + 5.205e-002 sigma, C/m**2 + 5.854e-002 psi, V + -2.278e+000 -F*psi/RT + 1.024e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 3.624e-06 0.725 3.624e-06 -5.441 - Hfo_sOH2+ 9.992e-07 0.200 9.992e-07 -6.000 - Hfo_sO- 3.011e-07 0.060 3.011e-07 -6.521 - Hfo_sOZn+ 7.566e-08 0.015 7.566e-08 -7.121 + Hfo_sOH 3.624e-006 0.725 3.624e-006 -5.441 + Hfo_sOH2+ 9.992e-007 0.200 9.992e-007 -6.000 + Hfo_sO- 3.011e-007 0.060 3.011e-007 -6.521 + Hfo_sOZn+ 7.566e-008 0.015 7.566e-008 -7.121 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.472e-04 0.736 1.472e-04 -3.832 - Hfo_wOH2+ 4.058e-05 0.203 4.058e-05 -4.392 - Hfo_wO- 1.223e-05 0.061 1.223e-05 -4.913 - Hfo_wOZn+ 3.218e-09 0.000 3.218e-09 -8.492 + Hfo_wOH 1.472e-004 0.736 1.472e-004 -3.832 + Hfo_wOH2+ 4.058e-005 0.203 4.058e-005 -4.392 + Hfo_wO- 1.223e-005 0.061 1.223e-005 -4.913 + Hfo_wOZn+ 3.218e-009 0.000 3.218e-009 -8.492 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.997e-02 9.997e-02 - Zn 2.112e-08 2.112e-08 + N 1.000e-001 1.000e-001 + Na 9.997e-002 9.997e-002 + Zn 2.112e-008 2.112e-008 ----------------------------Description of solution---------------------------- @@ -1213,48 +1278,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10334 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 9.999e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.389e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 9.999e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -1.389e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.913e-05 + Electrical balance (eq) = -2.913e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 - Total H = 1.110124e+02 - Total O = 5.580619e+01 + Total H = 1.110124e+002 + Total O = 5.580619e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.154e-07 1.778e-07 -6.667 -6.750 -0.083 - OH- 7.364e-08 5.610e-08 -7.133 -7.251 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 - NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 -N(0) 1.543e-07 - N2 7.717e-08 7.897e-08 -7.113 -7.103 0.010 -N(3) 7.626e-13 - NO2- 7.626e-13 5.748e-13 -12.118 -12.240 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 9.997e-02 - Na+ 9.997e-02 7.827e-02 -1.000 -1.106 -0.106 - NaOH 2.832e-09 2.898e-09 -8.548 -8.538 0.010 -O(0) 3.858e-07 - O2 1.929e-07 1.974e-07 -6.715 -6.705 0.010 -Zn 2.112e-08 - Zn+2 2.105e-08 7.929e-09 -7.677 -8.101 -0.424 - ZnOH+ 6.235e-11 4.872e-11 -10.205 -10.312 -0.107 - Zn(OH)2 3.064e-12 3.135e-12 -11.514 -11.504 0.010 - Zn(OH)3- 7.110e-17 5.556e-17 -16.148 -16.255 -0.107 - Zn(OH)4-2 1.323e-22 4.935e-23 -21.878 -22.307 -0.428 + H+ 2.154e-007 1.778e-007 -6.667 -6.750 -0.083 + OH- 7.364e-008 5.610e-008 -7.133 -7.251 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.849 -42.839 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.170 -54.298 -0.128 + NH3 0.000e+000 0.000e+000 -56.802 -56.792 0.010 +N(0) 1.543e-007 + N2 7.717e-008 7.897e-008 -7.113 -7.103 0.010 +N(3) 7.626e-013 + NO2- 7.626e-013 5.748e-013 -12.118 -12.240 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 9.997e-002 + Na+ 9.997e-002 7.827e-002 -1.000 -1.106 -0.106 + NaOH 2.832e-009 2.898e-009 -8.548 -8.538 0.010 +O(0) 3.858e-007 + O2 1.929e-007 1.974e-007 -6.715 -6.705 0.010 +Zn 2.112e-008 + Zn+2 2.105e-008 7.929e-009 -7.677 -8.101 -0.424 + ZnOH+ 6.235e-011 4.872e-011 -10.205 -10.312 -0.107 + Zn(OH)2 3.064e-012 3.135e-012 -11.514 -11.504 0.010 + Zn(OH)3- 7.110e-017 5.556e-017 -16.148 -16.255 -0.107 + Zn(OH)4-2 1.323e-022 4.935e-023 -21.878 -22.307 -0.428 ------------------------------Saturation indices------------------------------- @@ -1274,13 +1339,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 10. +Reading input data for simulation 13. ------------------------------------- USE solution 1 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -7.0 NaOH 10.0 + Fix_H+ -7 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -1298,47 +1363,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.00 -7.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 2.330e-05 + NaOH is reactant 1.000e+001 1.000e+001 2.330e-005 ------------------------------Surface composition------------------------------ Hfo - 2.203e-05 Surface charge, eq - 3.936e-02 sigma, C/m**2 - 4.744e-02 psi, V - -1.847e+00 -F*psi/RT - 1.578e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 2.203e-005 Surface charge, eq + 3.936e-002 sigma, C/m**2 + 4.744e-002 psi, V + -1.847e+000 -F*psi/RT + 1.578e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 3.681e-06 0.736 3.681e-06 -5.434 - Hfo_sOH2+ 8.789e-07 0.176 8.789e-07 -6.056 - Hfo_sO- 3.531e-07 0.071 3.531e-07 -6.452 - Hfo_sOZn+ 8.747e-08 0.017 8.747e-08 -7.058 + Hfo_sOH 3.681e-006 0.736 3.681e-006 -5.434 + Hfo_sOH2+ 8.789e-007 0.176 8.789e-007 -6.056 + Hfo_sO- 3.531e-007 0.071 3.531e-007 -6.452 + Hfo_sOZn+ 8.747e-008 0.017 8.747e-008 -7.058 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.498e-04 0.749 1.498e-04 -3.824 - Hfo_wOH2+ 3.578e-05 0.179 3.578e-05 -4.446 - Hfo_wO- 1.437e-05 0.072 1.437e-05 -4.842 - Hfo_wOZn+ 3.729e-09 0.000 3.729e-09 -8.428 + Hfo_wOH 1.498e-004 0.749 1.498e-004 -3.824 + Hfo_wOH2+ 3.578e-005 0.179 3.578e-005 -4.446 + Hfo_wO- 1.437e-005 0.072 1.437e-005 -4.842 + Hfo_wOZn+ 3.729e-009 0.000 3.729e-009 -8.428 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.998e-02 9.998e-02 - Zn 8.799e-09 8.799e-09 + N 1.000e-001 1.000e-001 + Na 9.998e-002 9.998e-002 + Zn 8.799e-009 8.799e-009 ----------------------------Description of solution---------------------------- @@ -1347,48 +1412,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10334 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 9.999e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.491e-08 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 9.999e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.491e-008 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.203e-05 + Electrical balance (eq) = -2.203e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 - Total H = 1.110124e+02 - Total O = 5.580619e+01 + Total H = 1.110124e+002 + Total O = 5.580619e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.310e-07 9.977e-08 -6.883 -7.001 -0.118 - H+ 1.211e-07 1.000e-07 -6.917 -7.000 -0.083 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 - NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 -N(0) 1.111e-07 - N2 5.554e-08 5.683e-08 -7.255 -7.245 0.010 -N(3) 8.990e-13 - NO2- 8.990e-13 6.775e-13 -12.046 -12.169 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 9.998e-02 - Na+ 9.998e-02 7.827e-02 -1.000 -1.106 -0.106 - NaOH 5.037e-09 5.154e-09 -8.298 -8.288 0.010 -O(0) 2.777e-07 - O2 1.388e-07 1.421e-07 -6.857 -6.847 0.010 -Zn 8.799e-09 - Zn+2 8.749e-09 3.295e-09 -8.058 -8.482 -0.424 - ZnOH+ 4.608e-11 3.601e-11 -10.336 -10.444 -0.107 - Zn(OH)2 4.027e-12 4.121e-12 -11.395 -11.385 0.010 - Zn(OH)3- 1.662e-16 1.299e-16 -15.779 -15.887 -0.107 - Zn(OH)4-2 5.499e-22 2.051e-22 -21.260 -21.688 -0.428 + OH- 1.310e-007 9.977e-008 -6.883 -7.001 -0.118 + H+ 1.211e-007 1.000e-007 -6.917 -7.000 -0.083 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.778 -42.768 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.384 -54.512 -0.128 + NH3 0.000e+000 0.000e+000 -56.767 -56.757 0.010 +N(0) 1.111e-007 + N2 5.554e-008 5.683e-008 -7.255 -7.245 0.010 +N(3) 8.990e-013 + NO2- 8.990e-013 6.775e-013 -12.046 -12.169 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 9.998e-002 + Na+ 9.998e-002 7.827e-002 -1.000 -1.106 -0.106 + NaOH 5.037e-009 5.154e-009 -8.298 -8.288 0.010 +O(0) 2.777e-007 + O2 1.388e-007 1.421e-007 -6.857 -6.847 0.010 +Zn 8.799e-009 + Zn+2 8.749e-009 3.295e-009 -8.058 -8.482 -0.424 + ZnOH+ 4.608e-011 3.601e-011 -10.336 -10.444 -0.107 + Zn(OH)2 4.027e-012 4.121e-012 -11.395 -11.385 0.010 + Zn(OH)3- 1.662e-016 1.299e-016 -15.779 -15.887 -0.107 + Zn(OH)4-2 5.499e-022 2.051e-022 -21.260 -21.688 -0.428 ------------------------------Saturation indices------------------------------- @@ -1408,13 +1473,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 11. +Reading input data for simulation 14. ------------------------------------- USE solution 1 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -7.25 NaOH 10.0 + Fix_H+ -7.2500e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -1432,47 +1497,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.25 -7.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.683e-05 + NaOH is reactant 1.000e+001 1.000e+001 1.683e-005 ------------------------------Surface composition------------------------------ Hfo - 1.576e-05 Surface charge, eq - 2.816e-02 sigma, C/m**2 - 3.596e-02 psi, V - -1.400e+00 -F*psi/RT - 2.467e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 1.576e-005 Surface charge, eq + 2.816e-002 sigma, C/m**2 + 3.596e-002 psi, V + -1.400e+000 -F*psi/RT + 2.467e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 3.720e-06 0.744 3.720e-06 -5.429 - Hfo_sOH2+ 7.810e-07 0.156 7.810e-07 -6.107 - Hfo_sO- 4.060e-07 0.081 4.060e-07 -6.392 - Hfo_sOZn+ 9.271e-08 0.019 9.271e-08 -7.033 + Hfo_sOH 3.720e-006 0.744 3.720e-006 -5.429 + Hfo_sOH2+ 7.810e-007 0.156 7.810e-007 -6.107 + Hfo_sO- 4.060e-007 0.081 4.060e-007 -6.392 + Hfo_sOZn+ 9.271e-008 0.019 9.271e-008 -7.033 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.516e-04 0.758 1.516e-04 -3.819 - Hfo_wOH2+ 3.183e-05 0.159 3.183e-05 -4.497 - Hfo_wO- 1.655e-05 0.083 1.655e-05 -4.781 - Hfo_wOZn+ 3.956e-09 0.000 3.956e-09 -8.403 + Hfo_wOH 1.516e-004 0.758 1.516e-004 -3.819 + Hfo_wOH2+ 3.183e-005 0.159 3.183e-005 -4.497 + Hfo_wO- 1.655e-005 0.083 1.655e-005 -4.781 + Hfo_wOZn+ 3.956e-009 0.000 3.956e-009 -8.403 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.998e-02 9.998e-02 - Zn 3.336e-09 3.336e-09 + N 1.000e-001 1.000e-001 + Na 9.998e-002 9.998e-002 + Zn 3.336e-009 3.336e-009 ----------------------------Description of solution---------------------------- @@ -1481,48 +1546,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10334 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 9.999e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.738e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 9.999e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.738e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.576e-05 + Electrical balance (eq) = -1.576e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 - Total H = 1.110124e+02 - Total O = 5.580620e+01 + Total H = 1.110124e+002 + Total O = 5.580620e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.329e-07 1.774e-07 -6.633 -6.751 -0.118 - H+ 6.812e-08 5.623e-08 -7.167 -7.250 -0.083 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 - NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 -N(0) 7.994e-08 - N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 -N(3) 1.060e-12 - NO2- 1.060e-12 7.987e-13 -11.975 -12.098 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 9.998e-02 - Na+ 9.998e-02 7.828e-02 -1.000 -1.106 -0.106 - NaOH 8.957e-09 9.166e-09 -8.048 -8.038 0.010 -O(0) 1.998e-07 - O2 9.992e-08 1.022e-07 -7.000 -6.990 0.010 -Zn 3.336e-09 - Zn+2 3.300e-09 1.243e-09 -8.481 -8.906 -0.424 - ZnOH+ 3.091e-11 2.415e-11 -10.510 -10.617 -0.107 - Zn(OH)2 4.803e-12 4.915e-12 -11.319 -11.309 0.010 - Zn(OH)3- 3.524e-16 2.754e-16 -15.453 -15.560 -0.107 - Zn(OH)4-2 2.074e-21 7.736e-22 -20.683 -21.111 -0.428 + OH- 2.329e-007 1.774e-007 -6.633 -6.751 -0.118 + H+ 6.812e-008 5.623e-008 -7.167 -7.250 -0.083 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.706 -42.696 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.599 -54.727 -0.128 + NH3 0.000e+000 0.000e+000 -56.731 -56.721 0.010 +N(0) 7.994e-008 + N2 3.997e-008 4.090e-008 -7.398 -7.388 0.010 +N(3) 1.060e-012 + NO2- 1.060e-012 7.987e-013 -11.975 -12.098 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 9.998e-002 + Na+ 9.998e-002 7.828e-002 -1.000 -1.106 -0.106 + NaOH 8.957e-009 9.166e-009 -8.048 -8.038 0.010 +O(0) 1.998e-007 + O2 9.992e-008 1.022e-007 -7.000 -6.990 0.010 +Zn 3.336e-009 + Zn+2 3.300e-009 1.243e-009 -8.481 -8.906 -0.424 + ZnOH+ 3.091e-011 2.415e-011 -10.510 -10.617 -0.107 + Zn(OH)2 4.803e-012 4.915e-012 -11.319 -11.309 0.010 + Zn(OH)3- 3.524e-016 2.754e-016 -15.453 -15.560 -0.107 + Zn(OH)4-2 2.074e-021 7.736e-022 -20.683 -21.111 -0.428 ------------------------------Saturation indices------------------------------- @@ -1542,13 +1607,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 12. +Reading input data for simulation 15. ------------------------------------- USE solution 1 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -7.5 NaOH 10.0 + Fix_H+ -7.5000e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -1566,47 +1631,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.50 -7.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.097e-05 + NaOH is reactant 1.000e+001 1.000e+001 1.097e-005 ------------------------------Surface composition------------------------------ Hfo - 1.014e-05 Surface charge, eq - 1.812e-02 sigma, C/m**2 - 2.417e-02 psi, V - -9.409e-01 -F*psi/RT - 3.903e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 1.014e-005 Surface charge, eq + 1.812e-002 sigma, C/m**2 + 2.417e-002 psi, V + -9.409e-001 -F*psi/RT + 3.903e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 3.746e-06 0.749 3.746e-06 -5.426 - Hfo_sOH2+ 6.998e-07 0.140 6.998e-07 -6.155 - Hfo_sO- 4.594e-07 0.092 4.594e-07 -6.338 - Hfo_sOZn+ 9.474e-08 0.019 9.474e-08 -7.023 + Hfo_sOH 3.746e-006 0.749 3.746e-006 -5.426 + Hfo_sOH2+ 6.998e-007 0.140 6.998e-007 -6.155 + Hfo_sO- 4.594e-007 0.092 4.594e-007 -6.338 + Hfo_sOZn+ 9.474e-008 0.019 9.474e-008 -7.023 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.527e-04 0.764 1.527e-04 -3.816 - Hfo_wOH2+ 2.853e-05 0.143 2.853e-05 -4.545 - Hfo_wO- 1.873e-05 0.094 1.873e-05 -4.727 - Hfo_wOZn+ 4.045e-09 0.000 4.045e-09 -8.393 + Hfo_wOH 1.527e-004 0.764 1.527e-004 -3.816 + Hfo_wOH2+ 2.853e-005 0.143 2.853e-005 -4.545 + Hfo_wO- 1.873e-005 0.094 1.873e-005 -4.727 + Hfo_wOZn+ 4.045e-009 0.000 4.045e-009 -8.393 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.999e-02 9.999e-02 - Zn 1.216e-09 1.216e-09 + N 1.000e-001 1.000e-001 + Na 9.999e-002 9.999e-002 + Zn 1.216e-009 1.216e-009 ----------------------------Description of solution---------------------------- @@ -1615,48 +1680,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10335 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.000e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.918e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.918e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.014e-05 + Electrical balance (eq) = -1.014e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 - Total H = 1.110124e+02 - Total O = 5.580621e+01 + Total H = 1.110124e+002 + Total O = 5.580621e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 4.141e-07 3.155e-07 -6.383 -6.501 -0.118 - H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 - NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 -N(0) 5.753e-08 - N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 -N(3) 1.249e-12 - NO2- 1.249e-12 9.414e-13 -11.903 -12.026 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 9.999e-02 - Na+ 9.999e-02 7.828e-02 -1.000 -1.106 -0.106 - NaOH 1.593e-08 1.630e-08 -7.798 -7.788 0.010 -O(0) 1.438e-07 - O2 7.191e-08 7.359e-08 -7.143 -7.133 0.010 -Zn 1.216e-09 - Zn+2 1.190e-09 4.483e-10 -8.924 -9.348 -0.424 - ZnOH+ 1.982e-11 1.549e-11 -10.703 -10.810 -0.107 - Zn(OH)2 5.478e-12 5.606e-12 -11.261 -11.251 0.010 - Zn(OH)3- 7.149e-16 5.587e-16 -15.146 -15.253 -0.107 - Zn(OH)4-2 7.481e-21 2.790e-21 -20.126 -20.554 -0.428 + OH- 4.141e-007 3.155e-007 -6.383 -6.501 -0.118 + H+ 3.831e-008 3.162e-008 -7.417 -7.500 -0.083 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.635 -42.625 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.813 -54.941 -0.128 + NH3 0.000e+000 0.000e+000 -56.695 -56.685 0.010 +N(0) 5.753e-008 + N2 2.876e-008 2.943e-008 -7.541 -7.531 0.010 +N(3) 1.249e-012 + NO2- 1.249e-012 9.414e-013 -11.903 -12.026 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 9.999e-002 + Na+ 9.999e-002 7.828e-002 -1.000 -1.106 -0.106 + NaOH 1.593e-008 1.630e-008 -7.798 -7.788 0.010 +O(0) 1.438e-007 + O2 7.191e-008 7.359e-008 -7.143 -7.133 0.010 +Zn 1.216e-009 + Zn+2 1.190e-009 4.483e-010 -8.924 -9.348 -0.424 + ZnOH+ 1.982e-011 1.549e-011 -10.703 -10.810 -0.107 + Zn(OH)2 5.478e-012 5.606e-012 -11.261 -11.251 0.010 + Zn(OH)3- 7.149e-016 5.587e-016 -15.146 -15.253 -0.107 + Zn(OH)4-2 7.481e-021 2.790e-021 -20.126 -20.554 -0.428 ------------------------------Saturation indices------------------------------- @@ -1676,13 +1741,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 13. +Reading input data for simulation 16. ------------------------------------- USE solution 1 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -7.75 NaOH 10.0 + Fix_H+ -7.7500e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -1700,47 +1765,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.75 -7.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 5.425e-06 + NaOH is reactant 1.000e+001 1.000e+001 5.425e-006 ------------------------------Surface composition------------------------------ Hfo - 4.965e-06 Surface charge, eq - 8.872e-03 sigma, C/m**2 - 1.217e-02 psi, V - -4.735e-01 -F*psi/RT - 6.228e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 4.965e-006 Surface charge, eq + 8.872e-003 sigma, C/m**2 + 1.217e-002 psi, V + -4.735e-001 -F*psi/RT + 6.228e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 3.760e-06 0.752 3.760e-06 -5.425 - Hfo_sOH2+ 6.303e-07 0.126 6.303e-07 -6.200 - Hfo_sO- 5.139e-07 0.103 5.139e-07 -6.289 - Hfo_sOZn+ 9.548e-08 0.019 9.548e-08 -7.020 + Hfo_sOH 3.760e-006 0.752 3.760e-006 -5.425 + Hfo_sOH2+ 6.303e-007 0.126 6.303e-007 -6.200 + Hfo_sO- 5.139e-007 0.103 5.139e-007 -6.289 + Hfo_sOZn+ 9.548e-008 0.019 9.548e-008 -7.020 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.533e-04 0.767 1.533e-04 -3.814 - Hfo_wOH2+ 2.570e-05 0.129 2.570e-05 -4.590 - Hfo_wO- 2.096e-05 0.105 2.096e-05 -4.679 - Hfo_wOZn+ 4.077e-09 0.000 4.077e-09 -8.390 + Hfo_wOH 1.533e-004 0.767 1.533e-004 -3.814 + Hfo_wOH2+ 2.570e-005 0.129 2.570e-005 -4.590 + Hfo_wO- 2.096e-005 0.105 2.096e-005 -4.679 + Hfo_wOZn+ 4.077e-009 0.000 4.077e-009 -8.390 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 1.000e-01 1.000e-01 - Zn 4.397e-10 4.397e-10 + N 1.000e-001 1.000e-001 + Na 1.000e-001 1.000e-001 + Zn 4.397e-010 4.397e-010 ----------------------------Description of solution---------------------------- @@ -1749,48 +1814,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10335 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.000e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.432e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 7.432e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.965e-06 + Electrical balance (eq) = -4.965e-006 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 - Total H = 1.110124e+02 - Total O = 5.580621e+01 + Total H = 1.110124e+002 + Total O = 5.580621e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 7.364e-07 5.610e-07 -6.133 -6.251 -0.118 - H+ 2.154e-08 1.778e-08 -7.667 -7.750 -0.083 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 - NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 -N(0) 4.140e-08 - N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 -N(3) 1.472e-12 - NO2- 1.472e-12 1.110e-12 -11.832 -11.955 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 1.000e-01 - Na+ 1.000e-01 7.829e-02 -1.000 -1.106 -0.106 - NaOH 2.833e-08 2.899e-08 -7.548 -7.538 0.010 -O(0) 1.035e-07 - O2 5.175e-08 5.296e-08 -7.286 -7.276 0.010 -Zn 4.397e-10 - Zn+2 4.211e-10 1.586e-10 -9.376 -9.800 -0.424 - ZnOH+ 1.247e-11 9.747e-12 -10.904 -11.011 -0.107 - Zn(OH)2 6.129e-12 6.272e-12 -11.213 -11.203 0.010 - Zn(OH)3- 1.422e-15 1.112e-15 -14.847 -14.954 -0.107 - Zn(OH)4-2 2.647e-20 9.873e-21 -19.577 -20.006 -0.428 + OH- 7.364e-007 5.610e-007 -6.133 -6.251 -0.118 + H+ 2.154e-008 1.778e-008 -7.667 -7.750 -0.083 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.563 -42.553 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -55.027 -55.155 -0.128 + NH3 0.000e+000 0.000e+000 -56.659 -56.649 0.010 +N(0) 4.140e-008 + N2 2.070e-008 2.118e-008 -7.684 -7.674 0.010 +N(3) 1.472e-012 + NO2- 1.472e-012 1.110e-012 -11.832 -11.955 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 1.000e-001 + Na+ 1.000e-001 7.829e-002 -1.000 -1.106 -0.106 + NaOH 2.833e-008 2.899e-008 -7.548 -7.538 0.010 +O(0) 1.035e-007 + O2 5.175e-008 5.296e-008 -7.286 -7.276 0.010 +Zn 4.397e-010 + Zn+2 4.211e-010 1.586e-010 -9.376 -9.800 -0.424 + ZnOH+ 1.247e-011 9.747e-012 -10.904 -11.011 -0.107 + Zn(OH)2 6.129e-012 6.272e-012 -11.213 -11.203 0.010 + Zn(OH)3- 1.422e-015 1.112e-015 -14.847 -14.954 -0.107 + Zn(OH)4-2 2.647e-020 9.873e-021 -19.577 -20.006 -0.428 ------------------------------Saturation indices------------------------------- @@ -1810,13 +1875,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 14. +Reading input data for simulation 17. ------------------------------------- USE solution 1 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -8.0 NaOH 10.0 + Fix_H+ -8 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -1834,47 +1899,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -8.00 -8.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -1.388e-07 + NaOH is reactant 1.000e+001 1.000e+001 -1.388e-007 ------------------------------Surface composition------------------------------ Hfo - 1.788e-08 Surface charge, eq - 3.195e-05 sigma, C/m**2 - 4.422e-05 psi, V - -1.721e-03 -F*psi/RT - 9.983e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 1.788e-008 Surface charge, eq + 3.195e-005 sigma, C/m**2 + 4.422e-005 psi, V + -1.721e-003 -F*psi/RT + 9.983e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 3.765e-06 0.753 3.765e-06 -5.424 - Hfo_sO- 5.708e-07 0.114 5.708e-07 -6.244 - Hfo_sOH2+ 5.688e-07 0.114 5.688e-07 -6.245 - Hfo_sOZn+ 9.575e-08 0.019 9.575e-08 -7.019 + Hfo_sOH 3.765e-006 0.753 3.765e-006 -5.424 + Hfo_sO- 5.708e-007 0.114 5.708e-007 -6.244 + Hfo_sOH2+ 5.688e-007 0.114 5.688e-007 -6.245 + Hfo_sOZn+ 9.575e-008 0.019 9.575e-008 -7.019 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.535e-04 0.768 1.535e-04 -3.814 - Hfo_wO- 2.328e-05 0.116 2.328e-05 -4.633 - Hfo_wOH2+ 2.320e-05 0.116 2.320e-05 -4.635 - Hfo_wOZn+ 4.089e-09 0.000 4.089e-09 -8.388 + Hfo_wOH 1.535e-004 0.768 1.535e-004 -3.814 + Hfo_wO- 2.328e-005 0.116 2.328e-005 -4.633 + Hfo_wOH2+ 2.320e-005 0.116 2.320e-005 -4.635 + Hfo_wOZn+ 4.089e-009 0.000 4.089e-009 -8.388 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 1.000e-01 1.000e-01 - Zn 1.626e-10 1.626e-10 + N 1.000e-001 1.000e-001 + Na 1.000e-001 1.000e-001 + Zn 1.626e-010 1.626e-010 ----------------------------Description of solution---------------------------- @@ -1883,48 +1948,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10335 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.000e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.348e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.348e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.788e-08 + Electrical balance (eq) = -1.788e-008 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 - Total H = 1.110124e+02 - Total O = 5.580622e+01 + Total H = 1.110124e+002 + Total O = 5.580622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.310e-06 9.977e-07 -5.883 -6.001 -0.118 - H+ 1.211e-08 1.000e-08 -7.917 -8.000 -0.083 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128 - NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 -N(0) 2.980e-08 - N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010 -N(3) 1.736e-12 - NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 1.000e-01 - Na+ 1.000e-01 7.829e-02 -1.000 -1.106 -0.106 - NaOH 5.038e-08 5.155e-08 -7.298 -7.288 0.010 -O(0) 7.449e-08 - O2 3.725e-08 3.811e-08 -7.429 -7.419 0.010 -Zn 1.626e-10 - Zn+2 1.480e-10 5.574e-11 -9.830 -10.254 -0.424 - ZnOH+ 7.794e-12 6.091e-12 -11.108 -11.215 -0.107 - Zn(OH)2 6.811e-12 6.969e-12 -11.167 -11.157 0.010 - Zn(OH)3- 2.811e-15 2.196e-15 -14.551 -14.658 -0.107 - Zn(OH)4-2 9.302e-20 3.469e-20 -19.031 -19.460 -0.428 + OH- 1.310e-006 9.977e-007 -5.883 -6.001 -0.118 + H+ 1.211e-008 1.000e-008 -7.917 -8.000 -0.083 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.492 -42.482 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -55.242 -55.369 -0.128 + NH3 0.000e+000 0.000e+000 -56.624 -56.614 0.010 +N(0) 2.980e-008 + N2 1.490e-008 1.525e-008 -7.827 -7.817 0.010 +N(3) 1.736e-012 + NO2- 1.736e-012 1.308e-012 -11.761 -11.883 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 1.000e-001 + Na+ 1.000e-001 7.829e-002 -1.000 -1.106 -0.106 + NaOH 5.038e-008 5.155e-008 -7.298 -7.288 0.010 +O(0) 7.449e-008 + O2 3.725e-008 3.811e-008 -7.429 -7.419 0.010 +Zn 1.626e-010 + Zn+2 1.480e-010 5.574e-011 -9.830 -10.254 -0.424 + ZnOH+ 7.794e-012 6.091e-012 -11.108 -11.215 -0.107 + Zn(OH)2 6.811e-012 6.969e-012 -11.167 -11.157 0.010 + Zn(OH)3- 2.811e-015 2.196e-015 -14.551 -14.658 -0.107 + Zn(OH)4-2 9.302e-020 3.469e-020 -19.031 -19.460 -0.428 ------------------------------Saturation indices------------------------------- @@ -1944,13 +2009,45 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 15. +Reading input data for simulation 18. ------------------------------------- + END +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 19. +------------------------------------- + + USER_GRAPH 1 + -detach + END +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 20. +------------------------------------- + + USER_GRAPH 2 Example 8 + -chart_title "Total Zn = 1e-4 molal" + -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_Balance + -axis_titles pH "MOLES PER KILOGRAM WATER" "CHARGE BALANCE, IN MILLIEQUIVALENTS" + -axis_scale x_axis 5.0 8.0 1 0.25 + -axis_scale y_axis 1e-8 1e-3 1 1 log + -axis_scale sy_axis -0.15 0 0.03 + -start + 10 GRAPH_X -LA("H+") + 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") + 30 GRAPH_SY CHARGE_BALANCE * 1e3 + -end USE solution 2 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -5.0 NaOH 10.0 + Fix_H+ -5 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -1968,47 +2065,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.00 -5.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.399e-04 + NaOH is reactant 1.000e+001 1.000e+001 1.399e-004 ------------------------------Surface composition------------------------------ Hfo - 1.124e-04 Surface charge, eq - 2.008e-01 sigma, C/m**2 - 1.228e-01 psi, V - -4.779e+00 -F*psi/RT - 8.404e-03 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 1.124e-004 Surface charge, eq + 2.008e-001 sigma, C/m**2 + 1.228e-001 psi, V + -4.779e+000 -F*psi/RT + 8.404e-003 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH2+ 2.613e-06 0.523 2.613e-06 -5.583 - Hfo_sOH 2.054e-06 0.411 2.054e-06 -5.687 - Hfo_sOZn+ 2.962e-07 0.059 2.962e-07 -6.528 - Hfo_sO- 3.700e-08 0.007 3.700e-08 -7.432 + Hfo_sOH2+ 2.613e-006 0.523 2.613e-006 -5.583 + Hfo_sOH 2.054e-006 0.411 2.054e-006 -5.687 + Hfo_sOZn+ 2.962e-007 0.059 2.962e-007 -6.528 + Hfo_sO- 3.700e-008 0.007 3.700e-008 -7.432 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH2+ 1.111e-04 0.555 1.111e-04 -3.954 - Hfo_wOH 8.733e-05 0.437 8.733e-05 -4.059 - Hfo_wO- 1.573e-06 0.008 1.573e-06 -5.803 - Hfo_wOZn+ 1.319e-08 0.000 1.319e-08 -7.880 + Hfo_wOH2+ 1.111e-004 0.555 1.111e-004 -3.954 + Hfo_wOH 8.733e-005 0.437 8.733e-005 -4.059 + Hfo_wO- 1.573e-006 0.008 1.573e-006 -5.803 + Hfo_wOZn+ 1.319e-008 0.000 1.319e-008 -7.880 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.967e-02 9.967e-02 - Zn 9.969e-05 9.969e-05 + N 1.000e-001 1.000e-001 + Na 9.967e-002 9.967e-002 + Zn 9.969e-005 9.969e-005 ----------------------------Description of solution---------------------------- @@ -2017,48 +2114,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10331 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.000e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.211e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -1.211e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.124e-04 + Electrical balance (eq) = -1.124e-004 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 21 - Total H = 1.110122e+02 - Total O = 5.580609e+01 + Iterations = 22 + Total H = 1.110122e+002 + Total O = 5.580609e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.211e-05 1.000e-05 -4.917 -5.000 -0.083 - OH- 1.310e-09 9.977e-10 -8.883 -9.001 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 - NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 -N(0) 1.543e-06 - N2 7.717e-07 7.897e-07 -6.113 -6.103 0.010 -N(3) 2.412e-13 - NO2- 2.412e-13 1.818e-13 -12.618 -12.741 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 -Na 9.967e-02 - Na+ 9.967e-02 7.803e-02 -1.001 -1.108 -0.106 - NaOH 5.021e-11 5.138e-11 -10.299 -10.289 0.010 -O(0) 3.858e-06 - O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 -Zn 9.969e-05 - Zn+2 9.969e-05 3.754e-05 -4.001 -4.426 -0.424 - ZnOH+ 5.249e-09 4.102e-09 -8.280 -8.387 -0.107 - Zn(OH)2 4.587e-12 4.694e-12 -11.338 -11.328 0.010 - Zn(OH)3- 1.893e-18 1.479e-18 -17.723 -17.830 -0.107 - Zn(OH)4-2 6.266e-26 2.337e-26 -25.203 -25.631 -0.428 + H+ 1.211e-005 1.000e-005 -4.917 -5.000 -0.083 + OH- 1.310e-009 9.977e-010 -8.883 -9.001 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.349 -43.339 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -52.670 -52.798 -0.128 + NH3 0.000e+000 0.000e+000 -57.052 -57.042 0.010 +N(0) 1.543e-006 + N2 7.716e-007 7.896e-007 -6.113 -6.103 0.010 +N(3) 2.412e-013 + NO2- 2.412e-013 1.818e-013 -12.618 -12.741 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.536e-002 -1.000 -1.123 -0.123 +Na 9.967e-002 + Na+ 9.967e-002 7.803e-002 -1.001 -1.108 -0.106 + NaOH 5.021e-011 5.138e-011 -10.299 -10.289 0.010 +O(0) 3.858e-006 + O2 1.929e-006 1.974e-006 -5.715 -5.705 0.010 +Zn 9.969e-005 + Zn+2 9.969e-005 3.754e-005 -4.001 -4.426 -0.424 + ZnOH+ 5.249e-009 4.102e-009 -8.280 -8.387 -0.107 + Zn(OH)2 4.587e-012 4.694e-012 -11.338 -11.328 0.010 + Zn(OH)3- 1.893e-018 1.479e-018 -17.723 -17.830 -0.107 + Zn(OH)4-2 6.266e-026 2.337e-026 -25.203 -25.631 -0.428 ------------------------------Saturation indices------------------------------- @@ -2078,13 +2175,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 16. +Reading input data for simulation 21. ------------------------------------- USE solution 2 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -5.25 NaOH 10.0 + Fix_H+ -5.2500e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -2102,47 +2199,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.25 -5.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.178e-04 + NaOH is reactant 1.000e+001 1.000e+001 1.178e-004 ------------------------------Surface composition------------------------------ Hfo - 9.693e-05 Surface charge, eq - 1.732e-01 sigma, C/m**2 - 1.153e-01 psi, V - -4.489e+00 -F*psi/RT - 1.124e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 9.693e-005 Surface charge, eq + 1.732e-001 sigma, C/m**2 + 1.153e-001 psi, V + -4.489e+000 -F*psi/RT + 1.124e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 2.154e-06 0.431 2.154e-06 -5.667 - Hfo_sOH2+ 2.060e-06 0.412 2.060e-06 -5.686 - Hfo_sOZn+ 7.349e-07 0.147 7.349e-07 -6.134 - Hfo_sO- 5.159e-08 0.010 5.159e-08 -7.287 + Hfo_sOH 2.154e-006 0.431 2.154e-006 -5.667 + Hfo_sOH2+ 2.060e-006 0.412 2.060e-006 -5.686 + Hfo_sOZn+ 7.349e-007 0.147 7.349e-007 -6.134 + Hfo_sO- 5.159e-008 0.010 5.159e-008 -7.287 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.010e-04 0.505 1.010e-04 -3.996 - Hfo_wOH2+ 9.657e-05 0.483 9.657e-05 -4.015 - Hfo_wO- 2.419e-06 0.012 2.419e-06 -5.616 - Hfo_wOZn+ 3.608e-08 0.000 3.608e-08 -7.443 + Hfo_wOH 1.010e-004 0.505 1.010e-004 -3.996 + Hfo_wOH2+ 9.657e-005 0.483 9.657e-005 -4.015 + Hfo_wO- 2.419e-006 0.012 2.419e-006 -5.616 + Hfo_wOZn+ 3.608e-008 0.000 3.608e-008 -7.443 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.970e-02 9.970e-02 - Zn 9.923e-05 9.923e-05 + N 1.000e-001 1.000e-001 + Na 9.970e-002 9.970e-002 + Zn 9.923e-005 9.923e-005 ----------------------------Description of solution---------------------------- @@ -2151,48 +2248,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10331 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.000e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -6.800e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -6.800e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -9.693e-05 + Electrical balance (eq) = -9.693e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 21 - Total H = 1.110122e+02 - Total O = 5.580611e+01 + Iterations = 22 + Total H = 1.110122e+002 + Total O = 5.580611e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 6.812e-06 5.623e-06 -5.167 -5.250 -0.083 - OH- 2.329e-09 1.774e-09 -8.633 -8.751 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 - NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 -N(0) 1.111e-06 - N2 5.555e-07 5.684e-07 -6.255 -6.245 0.010 -N(3) 2.843e-13 - NO2- 2.843e-13 2.143e-13 -12.546 -12.669 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 -Na 9.970e-02 - Na+ 9.970e-02 7.805e-02 -1.001 -1.108 -0.106 - NaOH 8.931e-11 9.139e-11 -10.049 -10.039 0.010 -O(0) 2.776e-06 - O2 1.388e-06 1.421e-06 -5.858 -5.848 0.010 -Zn 9.923e-05 - Zn+2 9.922e-05 3.736e-05 -4.003 -4.428 -0.424 - ZnOH+ 9.291e-09 7.261e-09 -8.032 -8.139 -0.107 - Zn(OH)2 1.444e-11 1.477e-11 -10.841 -10.831 0.010 - Zn(OH)3- 1.060e-17 8.280e-18 -16.975 -17.082 -0.107 - Zn(OH)4-2 6.236e-25 2.326e-25 -24.205 -24.633 -0.428 + H+ 6.812e-006 5.623e-006 -5.167 -5.250 -0.083 + OH- 2.329e-009 1.774e-009 -8.633 -8.751 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.278 -43.268 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -52.884 -53.012 -0.128 + NH3 0.000e+000 0.000e+000 -57.017 -57.007 0.010 +N(0) 1.111e-006 + N2 5.553e-007 5.683e-007 -6.255 -6.245 0.010 +N(3) 2.843e-013 + NO2- 2.843e-013 2.142e-013 -12.546 -12.669 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.536e-002 -1.000 -1.123 -0.123 +Na 9.970e-002 + Na+ 9.970e-002 7.805e-002 -1.001 -1.108 -0.106 + NaOH 8.931e-011 9.139e-011 -10.049 -10.039 0.010 +O(0) 2.777e-006 + O2 1.388e-006 1.421e-006 -5.858 -5.848 0.010 +Zn 9.923e-005 + Zn+2 9.922e-005 3.736e-005 -4.003 -4.428 -0.424 + ZnOH+ 9.291e-009 7.261e-009 -8.032 -8.139 -0.107 + Zn(OH)2 1.444e-011 1.477e-011 -10.841 -10.831 0.010 + Zn(OH)3- 1.060e-017 8.280e-018 -16.975 -17.082 -0.107 + Zn(OH)4-2 6.236e-025 2.326e-025 -24.205 -24.633 -0.428 ------------------------------Saturation indices------------------------------- @@ -2212,13 +2309,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 17. +Reading input data for simulation 22. ------------------------------------- USE solution 2 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -5.5 NaOH 10.0 + Fix_H+ -5.5000e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -2236,47 +2333,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.50 -5.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 9.839e-05 + NaOH is reactant 1.000e+001 1.000e+001 9.839e-005 ------------------------------Surface composition------------------------------ Hfo - 8.263e-05 Surface charge, eq - 1.476e-01 sigma, C/m**2 - 1.073e-01 psi, V - -4.178e+00 -F*psi/RT - 1.533e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 8.263e-005 Surface charge, eq + 1.476e-001 sigma, C/m**2 + 1.073e-001 psi, V + -4.178e+000 -F*psi/RT + 1.533e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 1.934e-06 0.387 1.934e-06 -5.714 - Hfo_sOZn+ 1.587e-06 0.317 1.587e-06 -5.800 - Hfo_sOH2+ 1.419e-06 0.284 1.419e-06 -5.848 - Hfo_sO- 6.036e-08 0.012 6.036e-08 -7.219 + Hfo_sOH 1.934e-006 0.387 1.934e-006 -5.714 + Hfo_sOZn+ 1.587e-006 0.317 1.587e-006 -5.800 + Hfo_sOH2+ 1.419e-006 0.284 1.419e-006 -5.848 + Hfo_sO- 6.036e-008 0.012 6.036e-008 -7.219 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.132e-04 0.566 1.132e-04 -3.946 - Hfo_wOH2+ 8.312e-05 0.416 8.312e-05 -4.080 - Hfo_wO- 3.535e-06 0.018 3.535e-06 -5.452 - Hfo_wOZn+ 9.730e-08 0.000 9.730e-08 -7.012 + Hfo_wOH 1.132e-004 0.566 1.132e-004 -3.946 + Hfo_wOH2+ 8.312e-005 0.416 8.312e-005 -4.080 + Hfo_wO- 3.535e-006 0.018 3.535e-006 -5.452 + Hfo_wOZn+ 9.730e-008 0.000 9.730e-008 -7.012 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.972e-02 9.972e-02 - Zn 9.832e-05 9.832e-05 + N 1.000e-001 1.000e-001 + Na 9.972e-002 9.972e-002 + Zn 9.832e-005 9.832e-005 ----------------------------Description of solution---------------------------- @@ -2285,48 +2382,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10330 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.001e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.810e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -3.810e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -8.263e-05 + Electrical balance (eq) = -8.263e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 21 - Total H = 1.110123e+02 - Total O = 5.580613e+01 + Iterations = 22 + Total H = 1.110123e+002 + Total O = 5.580613e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 3.831e-06 3.162e-06 -5.417 -5.500 -0.083 - OH- 4.141e-09 3.155e-09 -8.383 -8.501 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.098 -53.226 -0.128 - NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 -N(0) 7.999e-07 - N2 4.000e-07 4.093e-07 -6.398 -6.388 0.010 -N(3) 3.352e-13 - NO2- 3.352e-13 2.526e-13 -12.475 -12.598 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 -Na 9.972e-02 - Na+ 9.972e-02 7.806e-02 -1.001 -1.108 -0.106 - NaOH 1.588e-10 1.625e-10 -9.799 -9.789 0.010 -O(0) 1.998e-06 - O2 9.989e-07 1.022e-06 -6.000 -5.990 0.010 -Zn 9.832e-05 - Zn+2 9.830e-05 3.702e-05 -4.007 -4.432 -0.424 - ZnOH+ 1.637e-08 1.279e-08 -7.786 -7.893 -0.107 - Zn(OH)2 4.523e-11 4.628e-11 -10.345 -10.335 0.010 - Zn(OH)3- 5.903e-17 4.613e-17 -16.229 -16.336 -0.107 - Zn(OH)4-2 6.178e-24 2.304e-24 -23.209 -23.638 -0.428 + H+ 3.831e-006 3.162e-006 -5.417 -5.500 -0.083 + OH- 4.141e-009 3.155e-009 -8.383 -8.501 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.206 -43.196 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.099 -53.227 -0.128 + NH3 0.000e+000 0.000e+000 -56.981 -56.971 0.010 +N(0) 7.993e-007 + N2 3.997e-007 4.090e-007 -6.398 -6.388 0.010 +N(3) 3.351e-013 + NO2- 3.351e-013 2.525e-013 -12.475 -12.598 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.536e-002 -1.000 -1.123 -0.123 +Na 9.972e-002 + Na+ 9.972e-002 7.806e-002 -1.001 -1.108 -0.106 + NaOH 1.588e-010 1.625e-010 -9.799 -9.789 0.010 +O(0) 1.998e-006 + O2 9.992e-007 1.022e-006 -6.000 -5.990 0.010 +Zn 9.832e-005 + Zn+2 9.830e-005 3.702e-005 -4.007 -4.432 -0.424 + ZnOH+ 1.637e-008 1.279e-008 -7.786 -7.893 -0.107 + Zn(OH)2 4.523e-011 4.628e-011 -10.345 -10.335 0.010 + Zn(OH)3- 5.903e-017 4.613e-017 -16.229 -16.336 -0.107 + Zn(OH)4-2 6.178e-024 2.304e-024 -23.209 -23.638 -0.428 ------------------------------Saturation indices------------------------------- @@ -2346,13 +2443,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 18. +Reading input data for simulation 23. ------------------------------------- USE solution 2 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -5.75 NaOH 10.0 + Fix_H+ -5.7500e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -2370,47 +2467,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.75 -5.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 8.089e-05 + NaOH is reactant 1.000e+001 1.000e+001 8.089e-005 ------------------------------Surface composition------------------------------ Hfo - 6.973e-05 Surface charge, eq - 1.246e-01 sigma, C/m**2 - 9.892e-02 psi, V - -3.850e+00 -F*psi/RT - 2.127e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 6.973e-005 Surface charge, eq + 1.246e-001 sigma, C/m**2 + 9.892e-002 psi, V + -3.850e+000 -F*psi/RT + 2.127e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 2.766e-06 0.553 2.766e-06 -5.558 - Hfo_sOH 1.385e-06 0.277 1.385e-06 -5.858 - Hfo_sOH2+ 7.933e-07 0.159 7.933e-07 -6.101 - Hfo_sO- 5.543e-08 0.011 5.543e-08 -7.256 + Hfo_sOZn+ 2.766e-006 0.553 2.766e-006 -5.558 + Hfo_sOH 1.385e-006 0.277 1.385e-006 -5.858 + Hfo_sOH2+ 7.933e-007 0.159 7.933e-007 -6.101 + Hfo_sO- 5.543e-008 0.011 5.543e-008 -7.256 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.239e-04 0.619 1.239e-04 -3.907 - Hfo_wOH2+ 7.092e-05 0.355 7.092e-05 -4.149 - Hfo_wO- 4.955e-06 0.025 4.955e-06 -5.305 - Hfo_wOZn+ 2.589e-07 0.001 2.589e-07 -6.587 + Hfo_wOH 1.239e-004 0.619 1.239e-004 -3.907 + Hfo_wOH2+ 7.092e-005 0.355 7.092e-005 -4.149 + Hfo_wO- 4.955e-006 0.025 4.955e-006 -5.305 + Hfo_wOZn+ 2.589e-007 0.001 2.589e-007 -6.587 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.973e-02 9.973e-02 - Zn 9.698e-05 9.698e-05 + N 1.000e-001 1.000e-001 + Na 9.973e-002 9.973e-002 + Zn 9.698e-005 9.698e-005 ----------------------------Description of solution---------------------------- @@ -2419,48 +2516,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10331 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.001e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.117e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -2.117e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.973e-05 + Electrical balance (eq) = -6.973e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 23 - Total H = 1.110123e+02 - Total O = 5.580615e+01 + Iterations = 22 + Total H = 1.110123e+002 + Total O = 5.580615e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.154e-06 1.778e-06 -5.667 -5.750 -0.083 - OH- 7.365e-09 5.610e-09 -8.133 -8.251 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 - NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 -N(0) 5.753e-07 - N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 -N(3) 3.950e-13 - NO2- 3.950e-13 2.977e-13 -12.403 -12.526 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 -Na 9.973e-02 - Na+ 9.973e-02 7.808e-02 -1.001 -1.107 -0.106 - NaOH 2.825e-10 2.891e-10 -9.549 -9.539 0.010 -O(0) 1.438e-06 - O2 7.191e-07 7.358e-07 -6.143 -6.133 0.010 -Zn 9.698e-05 - Zn+2 9.695e-05 3.651e-05 -4.013 -4.438 -0.424 - ZnOH+ 2.871e-08 2.243e-08 -7.542 -7.649 -0.107 - Zn(OH)2 1.411e-10 1.443e-10 -9.851 -9.841 0.010 - Zn(OH)3- 3.274e-16 2.558e-16 -15.485 -15.592 -0.107 - Zn(OH)4-2 6.093e-23 2.272e-23 -22.215 -22.644 -0.428 + H+ 2.154e-006 1.778e-006 -5.667 -5.750 -0.083 + OH- 7.365e-009 5.610e-009 -8.133 -8.251 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.135 -43.125 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.313 -53.441 -0.128 + NH3 0.000e+000 0.000e+000 -56.945 -56.935 0.010 +N(0) 5.753e-007 + N2 2.876e-007 2.943e-007 -6.541 -6.531 0.010 +N(3) 3.950e-013 + NO2- 3.950e-013 2.977e-013 -12.403 -12.526 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.536e-002 -1.000 -1.123 -0.123 +Na 9.973e-002 + Na+ 9.973e-002 7.808e-002 -1.001 -1.107 -0.106 + NaOH 2.825e-010 2.891e-010 -9.549 -9.539 0.010 +O(0) 1.438e-006 + O2 7.191e-007 7.358e-007 -6.143 -6.133 0.010 +Zn 9.698e-005 + Zn+2 9.695e-005 3.651e-005 -4.013 -4.438 -0.424 + ZnOH+ 2.871e-008 2.243e-008 -7.542 -7.649 -0.107 + Zn(OH)2 1.411e-010 1.443e-010 -9.851 -9.841 0.010 + Zn(OH)3- 3.274e-016 2.558e-016 -15.485 -15.592 -0.107 + Zn(OH)4-2 6.093e-023 2.272e-023 -22.215 -22.644 -0.428 ------------------------------Saturation indices------------------------------- @@ -2480,13 +2577,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 19. +Reading input data for simulation 24. ------------------------------------- USE solution 2 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -6.0 NaOH 10.0 + Fix_H+ -6 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -2504,47 +2601,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.00 -6.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 6.529e-05 + NaOH is reactant 1.000e+001 1.000e+001 6.529e-005 ------------------------------Surface composition------------------------------ Hfo - 5.823e-05 Surface charge, eq - 1.041e-01 sigma, C/m**2 - 9.012e-02 psi, V - -3.508e+00 -F*psi/RT - 2.996e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 5.823e-005 Surface charge, eq + 1.041e-001 sigma, C/m**2 + 9.012e-002 psi, V + -3.508e+000 -F*psi/RT + 2.996e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 3.830e-06 0.766 3.830e-06 -5.417 - Hfo_sOH 7.781e-07 0.156 7.781e-07 -6.109 - Hfo_sOH2+ 3.529e-07 0.071 3.529e-07 -6.452 - Hfo_sO- 3.930e-08 0.008 3.930e-08 -7.406 + Hfo_sOZn+ 3.830e-006 0.766 3.830e-006 -5.417 + Hfo_sOH 7.781e-007 0.156 7.781e-007 -6.109 + Hfo_sOH2+ 3.529e-007 0.071 3.529e-007 -6.452 + Hfo_sO- 3.930e-008 0.008 3.930e-008 -7.406 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.325e-04 0.663 1.325e-04 -3.878 - Hfo_wOH2+ 6.010e-05 0.301 6.010e-05 -4.221 - Hfo_wO- 6.694e-06 0.033 6.694e-06 -5.174 - Hfo_wOZn+ 6.830e-07 0.003 6.830e-07 -6.166 + Hfo_wOH 1.325e-004 0.663 1.325e-004 -3.878 + Hfo_wOH2+ 6.010e-005 0.301 6.010e-005 -4.221 + Hfo_wO- 6.694e-006 0.033 6.694e-006 -5.174 + Hfo_wOZn+ 6.830e-007 0.003 6.830e-007 -6.166 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.975e-02 9.975e-02 - Zn 9.549e-05 9.549e-05 + N 1.000e-001 1.000e-001 + Na 9.975e-002 9.975e-002 + Zn 9.549e-005 9.549e-005 ----------------------------Description of solution---------------------------- @@ -2553,48 +2650,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10331 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.001e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.147e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -1.147e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.823e-05 + Electrical balance (eq) = -5.823e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 22 - Total H = 1.110123e+02 - Total O = 5.580617e+01 + Total H = 1.110123e+002 + Total O = 5.580617e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.211e-06 1.000e-06 -5.917 -6.000 -0.083 - OH- 1.310e-08 9.977e-09 -7.883 -8.001 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 - NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 -N(0) 4.140e-07 - N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 -N(3) 4.656e-13 - NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 -Na 9.975e-02 - Na+ 9.975e-02 7.809e-02 -1.001 -1.107 -0.106 - NaOH 5.025e-10 5.142e-10 -9.299 -9.289 0.010 -O(0) 1.035e-06 - O2 5.175e-07 5.296e-07 -6.286 -6.276 0.010 -Zn 9.549e-05 - Zn+2 9.544e-05 3.594e-05 -4.020 -4.444 -0.424 - ZnOH+ 5.025e-08 3.927e-08 -7.299 -7.406 -0.107 - Zn(OH)2 4.391e-10 4.493e-10 -9.357 -9.347 0.010 - Zn(OH)3- 1.812e-15 1.416e-15 -14.742 -14.849 -0.107 - Zn(OH)4-2 5.998e-22 2.237e-22 -21.222 -21.650 -0.428 + H+ 1.211e-006 1.000e-006 -5.917 -6.000 -0.083 + OH- 1.310e-008 9.977e-009 -7.883 -8.001 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.063 -43.053 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.527 -53.655 -0.128 + NH3 0.000e+000 0.000e+000 -56.909 -56.899 0.010 +N(0) 4.140e-007 + N2 2.070e-007 2.118e-007 -6.684 -6.674 0.010 +N(3) 4.656e-013 + NO2- 4.656e-013 3.509e-013 -12.332 -12.455 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.536e-002 -1.000 -1.123 -0.123 +Na 9.975e-002 + Na+ 9.975e-002 7.809e-002 -1.001 -1.107 -0.106 + NaOH 5.025e-010 5.142e-010 -9.299 -9.289 0.010 +O(0) 1.035e-006 + O2 5.175e-007 5.296e-007 -6.286 -6.276 0.010 +Zn 9.549e-005 + Zn+2 9.544e-005 3.594e-005 -4.020 -4.444 -0.424 + ZnOH+ 5.025e-008 3.927e-008 -7.299 -7.406 -0.107 + Zn(OH)2 4.391e-010 4.493e-010 -9.357 -9.347 0.010 + Zn(OH)3- 1.812e-015 1.416e-015 -14.742 -14.849 -0.107 + Zn(OH)4-2 5.998e-022 2.237e-022 -21.222 -21.650 -0.428 ------------------------------Saturation indices------------------------------- @@ -2614,13 +2711,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 20. +Reading input data for simulation 25. ------------------------------------- USE solution 2 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -6.25 NaOH 10.0 + Fix_H+ -6.2500e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -2638,47 +2735,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.25 -6.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 5.100e-05 + NaOH is reactant 1.000e+001 1.000e+001 5.100e-005 ------------------------------Surface composition------------------------------ Hfo - 4.813e-05 Surface charge, eq - 8.601e-02 sigma, C/m**2 - 8.101e-02 psi, V - -3.153e+00 -F*psi/RT - 4.272e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 4.813e-005 Surface charge, eq + 8.601e-002 sigma, C/m**2 + 8.101e-002 psi, V + -3.153e+000 -F*psi/RT + 4.272e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 4.478e-06 0.896 4.478e-06 -5.349 - Hfo_sOH 3.657e-07 0.073 3.657e-07 -6.437 - Hfo_sOH2+ 1.330e-07 0.027 1.330e-07 -6.876 - Hfo_sO- 2.304e-08 0.005 2.304e-08 -7.637 + Hfo_sOZn+ 4.478e-006 0.896 4.478e-006 -5.349 + Hfo_sOH 3.657e-007 0.073 3.657e-007 -6.437 + Hfo_sOH2+ 1.330e-007 0.027 1.330e-007 -6.876 + Hfo_sO- 2.304e-008 0.005 2.304e-008 -7.637 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.389e-04 0.695 1.389e-04 -3.857 - Hfo_wOH2+ 5.052e-05 0.253 5.052e-05 -4.297 - Hfo_wO- 8.755e-06 0.044 8.755e-06 -5.058 - Hfo_wOZn+ 1.781e-06 0.009 1.781e-06 -5.749 + Hfo_wOH 1.389e-004 0.695 1.389e-004 -3.857 + Hfo_wOH2+ 5.052e-005 0.253 5.052e-005 -4.297 + Hfo_wO- 8.755e-006 0.044 8.755e-006 -5.058 + Hfo_wOZn+ 1.781e-006 0.009 1.781e-006 -5.749 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.976e-02 9.976e-02 - Zn 9.374e-05 9.374e-05 + N 1.000e-001 1.000e-001 + Na 9.976e-002 9.976e-002 + Zn 9.374e-005 9.374e-005 ----------------------------Description of solution---------------------------- @@ -2687,48 +2784,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10331 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.001e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -5.666e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -5.666e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.813e-05 + Electrical balance (eq) = -4.813e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 - Total H = 1.110124e+02 - Total O = 5.580618e+01 + Total H = 1.110124e+002 + Total O = 5.580618e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 6.812e-07 5.623e-07 -6.167 -6.250 -0.083 - OH- 2.329e-08 1.774e-08 -7.633 -7.751 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.742 -53.869 -0.128 - NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 -N(0) 2.980e-07 - N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 -N(3) 5.489e-13 - NO2- 5.489e-13 4.137e-13 -12.261 -12.383 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 -Na 9.976e-02 - Na+ 9.976e-02 7.810e-02 -1.001 -1.107 -0.106 - NaOH 8.936e-10 9.145e-10 -9.049 -9.039 0.010 -O(0) 7.448e-07 - O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010 -Zn 9.374e-05 - Zn+2 9.365e-05 3.526e-05 -4.028 -4.453 -0.424 - ZnOH+ 8.769e-08 6.853e-08 -7.057 -7.164 -0.107 - Zn(OH)2 1.363e-09 1.394e-09 -8.866 -8.856 0.010 - Zn(OH)3- 1.000e-14 7.814e-15 -14.000 -14.107 -0.107 - Zn(OH)4-2 5.886e-21 2.195e-21 -20.230 -20.659 -0.428 + H+ 6.812e-007 5.623e-007 -6.167 -6.250 -0.083 + OH- 2.329e-008 1.774e-008 -7.633 -7.751 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.992 -42.982 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.741 -53.869 -0.128 + NH3 0.000e+000 0.000e+000 -56.874 -56.864 0.010 +N(0) 2.980e-007 + N2 1.490e-007 1.525e-007 -6.827 -6.817 0.010 +N(3) 5.489e-013 + NO2- 5.489e-013 4.137e-013 -12.261 -12.383 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.536e-002 -1.000 -1.123 -0.123 +Na 9.976e-002 + Na+ 9.976e-002 7.810e-002 -1.001 -1.107 -0.106 + NaOH 8.936e-010 9.145e-010 -9.049 -9.039 0.010 +O(0) 7.448e-007 + O2 3.724e-007 3.811e-007 -6.429 -6.419 0.010 +Zn 9.374e-005 + Zn+2 9.365e-005 3.526e-005 -4.028 -4.453 -0.424 + ZnOH+ 8.769e-008 6.853e-008 -7.057 -7.164 -0.107 + Zn(OH)2 1.363e-009 1.394e-009 -8.866 -8.856 0.010 + Zn(OH)3- 1.000e-014 7.814e-015 -14.000 -14.107 -0.107 + Zn(OH)4-2 5.886e-021 2.195e-021 -20.230 -20.659 -0.428 ------------------------------Saturation indices------------------------------- @@ -2748,13 +2845,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 21. +Reading input data for simulation 26. ------------------------------------- USE solution 2 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -6.5 NaOH 10.0 + Fix_H+ -6.5000e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -2772,47 +2869,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.50 -6.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 3.598e-05 + NaOH is reactant 1.000e+001 1.000e+001 3.598e-005 ------------------------------Surface composition------------------------------ Hfo - 3.959e-05 Surface charge, eq - 7.074e-02 sigma, C/m**2 - 7.194e-02 psi, V - -2.800e+00 -F*psi/RT - 6.079e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 3.959e-005 Surface charge, eq + 7.074e-002 sigma, C/m**2 + 7.194e-002 psi, V + -2.800e+000 -F*psi/RT + 6.079e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 4.781e-06 0.956 4.781e-06 -5.320 - Hfo_sOH 1.595e-07 0.032 1.595e-07 -6.797 - Hfo_sOH2+ 4.642e-08 0.009 4.642e-08 -7.333 - Hfo_sO- 1.256e-08 0.003 1.256e-08 -7.901 + Hfo_sOZn+ 4.781e-006 0.956 4.781e-006 -5.320 + Hfo_sOH 1.595e-007 0.032 1.595e-007 -6.797 + Hfo_sOH2+ 4.642e-008 0.009 4.642e-008 -7.333 + Hfo_sO- 1.256e-008 0.003 1.256e-008 -7.901 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.427e-04 0.714 1.427e-04 -3.845 - Hfo_wOH2+ 4.153e-05 0.208 4.153e-05 -4.382 - Hfo_wO- 1.124e-05 0.056 1.124e-05 -4.949 - Hfo_wOZn+ 4.480e-06 0.022 4.480e-06 -5.349 + Hfo_wOH 1.427e-004 0.714 1.427e-004 -3.845 + Hfo_wOH2+ 4.153e-005 0.208 4.153e-005 -4.382 + Hfo_wO- 1.124e-005 0.056 1.124e-005 -4.949 + Hfo_wOZn+ 4.480e-006 0.022 4.480e-006 -5.349 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.978e-02 9.978e-02 - Zn 9.074e-05 9.074e-05 + N 1.000e-001 1.000e-001 + Na 9.978e-002 9.978e-002 + Zn 9.074e-005 9.074e-005 ----------------------------Description of solution---------------------------- @@ -2821,48 +2918,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10331 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.001e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.809e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -1.809e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.959e-05 + Electrical balance (eq) = -3.959e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 - Total H = 1.110124e+02 - Total O = 5.580620e+01 + Total H = 1.110124e+002 + Total O = 5.580620e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 3.831e-07 3.162e-07 -6.417 -6.500 -0.083 - OH- 4.141e-08 3.155e-08 -7.383 -7.501 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 - NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 -N(0) 2.145e-07 - N2 1.073e-07 1.098e-07 -6.970 -6.960 0.010 -N(3) 6.470e-13 - NO2- 6.470e-13 4.876e-13 -12.189 -12.312 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 -Na 9.978e-02 - Na+ 9.978e-02 7.811e-02 -1.001 -1.107 -0.106 - NaOH 1.589e-09 1.626e-09 -8.799 -8.789 0.010 -O(0) 5.360e-07 - O2 2.680e-07 2.742e-07 -6.572 -6.562 0.010 -Zn 9.074e-05 - Zn+2 9.058e-05 3.411e-05 -4.043 -4.467 -0.424 - ZnOH+ 1.508e-07 1.179e-07 -6.822 -6.929 -0.107 - Zn(OH)2 4.168e-09 4.265e-09 -8.380 -8.370 0.010 - Zn(OH)3- 5.439e-14 4.250e-14 -13.264 -13.372 -0.107 - Zn(OH)4-2 5.693e-20 2.123e-20 -19.245 -19.673 -0.428 + H+ 3.831e-007 3.162e-007 -6.417 -6.500 -0.083 + OH- 4.141e-008 3.155e-008 -7.383 -7.501 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.921 -42.911 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.956 -54.084 -0.128 + NH3 0.000e+000 0.000e+000 -56.838 -56.828 0.010 +N(0) 2.145e-007 + N2 1.073e-007 1.098e-007 -6.970 -6.960 0.010 +N(3) 6.470e-013 + NO2- 6.470e-013 4.876e-013 -12.189 -12.312 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.536e-002 -1.000 -1.123 -0.123 +Na 9.978e-002 + Na+ 9.978e-002 7.811e-002 -1.001 -1.107 -0.106 + NaOH 1.589e-009 1.626e-009 -8.799 -8.789 0.010 +O(0) 5.360e-007 + O2 2.680e-007 2.742e-007 -6.572 -6.562 0.010 +Zn 9.074e-005 + Zn+2 9.058e-005 3.411e-005 -4.043 -4.467 -0.424 + ZnOH+ 1.508e-007 1.179e-007 -6.822 -6.929 -0.107 + Zn(OH)2 4.168e-009 4.265e-009 -8.380 -8.370 0.010 + Zn(OH)3- 5.439e-014 4.250e-014 -13.264 -13.372 -0.107 + Zn(OH)4-2 5.693e-020 2.123e-020 -19.245 -19.673 -0.428 ------------------------------Saturation indices------------------------------- @@ -2882,13 +2979,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 22. +Reading input data for simulation 27. ------------------------------------- USE solution 2 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -6.75 NaOH 10.0 + Fix_H+ -6.7500e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -2906,47 +3003,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.75 -6.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.709e-05 + NaOH is reactant 1.000e+001 1.000e+001 1.709e-005 ------------------------------Surface composition------------------------------ Hfo - 3.290e-05 Surface charge, eq - 5.878e-02 sigma, C/m**2 - 6.370e-02 psi, V - -2.480e+00 -F*psi/RT - 8.378e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 3.290e-005 Surface charge, eq + 5.878e-002 sigma, C/m**2 + 6.370e-002 psi, V + -2.480e+000 -F*psi/RT + 8.378e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 4.905e-06 0.981 4.905e-06 -5.309 - Hfo_sOH 7.153e-08 0.014 7.153e-08 -7.146 - Hfo_sOH2+ 1.613e-08 0.003 1.613e-08 -7.792 - Hfo_sO- 7.267e-09 0.001 7.267e-09 -8.139 + Hfo_sOZn+ 4.905e-006 0.981 4.905e-006 -5.309 + Hfo_sOH 7.153e-008 0.014 7.153e-008 -7.146 + Hfo_sOH2+ 1.613e-008 0.003 1.613e-008 -7.792 + Hfo_sO- 7.267e-009 0.001 7.267e-009 -8.139 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.430e-04 0.715 1.430e-04 -3.845 - Hfo_wOH2+ 3.224e-05 0.161 3.224e-05 -4.492 - Hfo_wO- 1.452e-05 0.073 1.452e-05 -4.838 - Hfo_wOZn+ 1.027e-05 0.051 1.027e-05 -4.989 + Hfo_wOH 1.430e-004 0.715 1.430e-004 -3.845 + Hfo_wOH2+ 3.224e-005 0.161 3.224e-005 -4.492 + Hfo_wO- 1.452e-005 0.073 1.452e-005 -4.838 + Hfo_wOZn+ 1.027e-005 0.051 1.027e-005 -4.989 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.980e-02 9.980e-02 - Zn 8.483e-05 8.483e-05 + N 1.000e-001 1.000e-001 + Na 9.980e-002 9.980e-002 + Zn 8.483e-005 8.483e-005 ----------------------------Description of solution---------------------------- @@ -2955,48 +3052,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10332 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.001e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.361e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.361e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.290e-05 + Electrical balance (eq) = -3.290e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 - Total H = 1.110124e+02 - Total O = 5.580621e+01 + Total H = 1.110124e+002 + Total O = 5.580621e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.154e-07 1.778e-07 -6.667 -6.750 -0.083 - OH- 7.365e-08 5.610e-08 -7.133 -7.251 -0.118 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.170 -54.297 -0.128 - NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 -N(0) 1.546e-07 - N2 7.729e-08 7.909e-08 -7.112 -7.102 0.010 -N(3) 7.629e-13 - NO2- 7.629e-13 5.749e-13 -12.118 -12.240 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 -Na 9.980e-02 - Na+ 9.980e-02 7.813e-02 -1.001 -1.107 -0.106 - NaOH 2.827e-09 2.893e-09 -8.549 -8.539 0.010 -O(0) 3.856e-07 - O2 1.928e-07 1.973e-07 -6.715 -6.705 0.010 -Zn 8.483e-05 - Zn+2 8.457e-05 3.184e-05 -4.073 -4.497 -0.424 - ZnOH+ 2.504e-07 1.957e-07 -6.601 -6.708 -0.107 - Zn(OH)2 1.230e-08 1.259e-08 -7.910 -7.900 0.010 - Zn(OH)3- 2.856e-13 2.231e-13 -12.544 -12.651 -0.107 - Zn(OH)4-2 5.315e-19 1.982e-19 -18.274 -18.703 -0.428 + H+ 2.154e-007 1.778e-007 -6.667 -6.750 -0.083 + OH- 7.365e-008 5.610e-008 -7.133 -7.251 -0.118 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.849 -42.839 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.170 -54.297 -0.128 + NH3 0.000e+000 0.000e+000 -56.802 -56.792 0.010 +N(0) 1.546e-007 + N2 7.729e-008 7.909e-008 -7.112 -7.102 0.010 +N(3) 7.629e-013 + NO2- 7.629e-013 5.749e-013 -12.118 -12.240 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.536e-002 -1.000 -1.123 -0.123 +Na 9.980e-002 + Na+ 9.980e-002 7.813e-002 -1.001 -1.107 -0.106 + NaOH 2.827e-009 2.893e-009 -8.549 -8.539 0.010 +O(0) 3.856e-007 + O2 1.928e-007 1.973e-007 -6.715 -6.705 0.010 +Zn 8.483e-005 + Zn+2 8.457e-005 3.184e-005 -4.073 -4.497 -0.424 + ZnOH+ 2.504e-007 1.957e-007 -6.601 -6.708 -0.107 + Zn(OH)2 1.230e-008 1.259e-008 -7.910 -7.900 0.010 + Zn(OH)3- 2.856e-013 2.231e-013 -12.544 -12.651 -0.107 + Zn(OH)4-2 5.315e-019 1.982e-019 -18.274 -18.703 -0.428 ------------------------------Saturation indices------------------------------- @@ -3016,13 +3113,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 23. +Reading input data for simulation 28. ------------------------------------- USE solution 2 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -7.0 NaOH 10.0 + Fix_H+ -7 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -3040,47 +3137,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.00 -7.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -7.621e-06 + NaOH is reactant 1.000e+001 1.000e+001 -7.621e-006 ------------------------------Surface composition------------------------------ Hfo - 2.821e-05 Surface charge, eq - 5.040e-02 sigma, C/m**2 - 5.718e-02 psi, V - -2.226e+00 -F*psi/RT - 1.080e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 2.821e-005 Surface charge, eq + 5.040e-002 sigma, C/m**2 + 5.718e-002 psi, V + -2.226e+000 -F*psi/RT + 1.080e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 4.953e-06 0.991 4.953e-06 -5.305 - Hfo_sOH 3.573e-08 0.007 3.573e-08 -7.447 - Hfo_sOH2+ 5.840e-09 0.001 5.840e-09 -8.234 - Hfo_sO- 5.008e-09 0.001 5.008e-09 -8.300 + Hfo_sOZn+ 4.953e-006 0.991 4.953e-006 -5.305 + Hfo_sOH 3.573e-008 0.007 3.573e-008 -7.447 + Hfo_sOH2+ 5.840e-009 0.001 5.840e-009 -8.234 + Hfo_sO- 5.008e-009 0.001 5.008e-009 -8.300 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.380e-04 0.690 1.380e-04 -3.860 - Hfo_wOH2+ 2.256e-05 0.113 2.256e-05 -4.647 - Hfo_wOZn+ 2.004e-05 0.100 2.004e-05 -4.698 - Hfo_wO- 1.935e-05 0.097 1.935e-05 -4.713 + Hfo_wOH 1.380e-004 0.690 1.380e-004 -3.860 + Hfo_wOH2+ 2.256e-005 0.113 2.256e-005 -4.647 + Hfo_wOZn+ 2.004e-005 0.100 2.004e-005 -4.698 + Hfo_wO- 1.935e-005 0.097 1.935e-005 -4.713 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.982e-02 9.982e-02 - Zn 7.501e-05 7.501e-05 + N 1.000e-001 1.000e-001 + Na 9.982e-002 9.982e-002 + Zn 7.501e-005 7.501e-005 ----------------------------Description of solution---------------------------- @@ -3089,48 +3186,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10332 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.001e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.762e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.762e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.821e-05 + Electrical balance (eq) = -2.821e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 23 - Total H = 1.110125e+02 - Total O = 5.580624e+01 + Total H = 1.110125e+002 + Total O = 5.580624e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.310e-07 9.977e-08 -6.883 -7.001 -0.118 - H+ 1.211e-07 1.000e-07 -6.917 -7.000 -0.083 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 - NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 -N(0) 1.111e-07 - N2 5.553e-08 5.683e-08 -7.255 -7.245 0.010 -N(3) 8.990e-13 - NO2- 8.990e-13 6.775e-13 -12.046 -12.169 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 -Na 9.982e-02 - Na+ 9.982e-02 7.815e-02 -1.001 -1.107 -0.106 - NaOH 5.028e-09 5.146e-09 -8.299 -8.289 0.010 -O(0) 2.777e-07 - O2 1.388e-07 1.421e-07 -6.858 -6.848 0.010 -Zn 7.501e-05 - Zn+2 7.458e-05 2.808e-05 -4.127 -4.552 -0.424 - ZnOH+ 3.927e-07 3.069e-07 -6.406 -6.513 -0.107 - Zn(OH)2 3.432e-08 3.512e-08 -7.465 -7.454 0.010 - Zn(OH)3- 1.416e-12 1.107e-12 -11.849 -11.956 -0.107 - Zn(OH)4-2 4.688e-18 1.748e-18 -17.329 -17.757 -0.428 + OH- 1.310e-007 9.977e-008 -6.883 -7.001 -0.118 + H+ 1.211e-007 1.000e-007 -6.917 -7.000 -0.083 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.778 -42.768 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.384 -54.512 -0.128 + NH3 0.000e+000 0.000e+000 -56.767 -56.757 0.010 +N(0) 1.111e-007 + N2 5.553e-008 5.683e-008 -7.255 -7.245 0.010 +N(3) 8.990e-013 + NO2- 8.990e-013 6.775e-013 -12.046 -12.169 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.536e-002 -1.000 -1.123 -0.123 +Na 9.982e-002 + Na+ 9.982e-002 7.815e-002 -1.001 -1.107 -0.106 + NaOH 5.028e-009 5.146e-009 -8.299 -8.289 0.010 +O(0) 2.777e-007 + O2 1.388e-007 1.421e-007 -6.858 -6.848 0.010 +Zn 7.501e-005 + Zn+2 7.458e-005 2.808e-005 -4.127 -4.552 -0.424 + ZnOH+ 3.927e-007 3.069e-007 -6.406 -6.513 -0.107 + Zn(OH)2 3.432e-008 3.512e-008 -7.465 -7.454 0.010 + Zn(OH)3- 1.416e-012 1.107e-012 -11.849 -11.956 -0.107 + Zn(OH)4-2 4.688e-018 1.748e-018 -17.329 -17.757 -0.428 ------------------------------Saturation indices------------------------------- @@ -3150,13 +3247,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 24. +Reading input data for simulation 29. ------------------------------------- USE solution 2 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -7.25 NaOH 10.0 + Fix_H+ -7.2500e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -3174,47 +3271,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.25 -7.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -3.628e-05 + NaOH is reactant 1.000e+001 1.000e+001 -3.628e-005 ------------------------------Surface composition------------------------------ Hfo - 2.514e-05 Surface charge, eq - 4.492e-02 sigma, C/m**2 - 5.252e-02 psi, V - -2.044e+00 -F*psi/RT - 1.295e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 2.514e-005 Surface charge, eq + 4.492e-002 sigma, C/m**2 + 5.252e-002 psi, V + -2.044e+000 -F*psi/RT + 1.295e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 4.973e-06 0.995 4.973e-06 -5.303 - Hfo_sOH 2.031e-08 0.004 2.031e-08 -7.692 - Hfo_sO- 4.222e-09 0.001 4.222e-09 -8.375 - Hfo_sOH2+ 2.238e-09 0.000 2.238e-09 -8.650 + Hfo_sOZn+ 4.973e-006 0.995 4.973e-006 -5.303 + Hfo_sOH 2.031e-008 0.004 2.031e-008 -7.692 + Hfo_sO- 4.222e-009 0.001 4.222e-009 -8.375 + Hfo_sOH2+ 2.238e-009 0.000 2.238e-009 -8.650 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.270e-04 0.635 1.270e-04 -3.896 - Hfo_wOZn+ 3.257e-05 0.163 3.257e-05 -4.487 - Hfo_wO- 2.640e-05 0.132 2.640e-05 -4.578 - Hfo_wOH2+ 1.400e-05 0.070 1.400e-05 -4.854 + Hfo_wOH 1.270e-004 0.635 1.270e-004 -3.896 + Hfo_wOZn+ 3.257e-005 0.163 3.257e-005 -4.487 + Hfo_wO- 2.640e-005 0.132 2.640e-005 -4.578 + Hfo_wOH2+ 1.400e-005 0.070 1.400e-005 -4.854 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.985e-02 9.985e-02 - Zn 6.245e-05 6.245e-05 + N 1.000e-001 1.000e-001 + Na 9.985e-002 9.985e-002 + Zn 6.245e-005 6.245e-005 ----------------------------Description of solution---------------------------- @@ -3223,48 +3320,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10333 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.000e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.321e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 9.321e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.514e-05 + Electrical balance (eq) = -2.514e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 24 - Total H = 1.110125e+02 - Total O = 5.580627e+01 + Iterations = 23 + Total H = 1.110125e+002 + Total O = 5.580627e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 2.329e-07 1.774e-07 -6.633 -6.751 -0.118 - H+ 6.812e-08 5.623e-08 -7.167 -7.250 -0.083 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 - NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 -N(0) 7.993e-08 - N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 -N(3) 1.060e-12 - NO2- 1.060e-12 7.986e-13 -11.975 -12.098 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 -Na 9.985e-02 - Na+ 9.985e-02 7.817e-02 -1.001 -1.107 -0.106 - NaOH 8.944e-09 9.153e-09 -8.048 -8.038 0.010 -O(0) 1.998e-07 - O2 9.992e-08 1.022e-07 -7.000 -6.990 0.010 -Zn 6.245e-05 - Zn+2 6.179e-05 2.327e-05 -4.209 -4.633 -0.424 - ZnOH+ 5.786e-07 4.521e-07 -6.238 -6.345 -0.107 - Zn(OH)2 8.990e-08 9.200e-08 -7.046 -7.036 0.010 - Zn(OH)3- 6.598e-12 5.156e-12 -11.181 -11.288 -0.107 - Zn(OH)4-2 3.883e-17 1.448e-17 -16.411 -16.839 -0.428 + OH- 2.329e-007 1.774e-007 -6.633 -6.751 -0.118 + H+ 6.812e-008 5.623e-008 -7.167 -7.250 -0.083 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.706 -42.696 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.599 -54.727 -0.128 + NH3 0.000e+000 0.000e+000 -56.731 -56.721 0.010 +N(0) 7.995e-008 + N2 3.997e-008 4.091e-008 -7.398 -7.388 0.010 +N(3) 1.060e-012 + NO2- 1.060e-012 7.987e-013 -11.975 -12.098 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.536e-002 -1.000 -1.123 -0.123 +Na 9.985e-002 + Na+ 9.985e-002 7.817e-002 -1.001 -1.107 -0.106 + NaOH 8.944e-009 9.153e-009 -8.048 -8.038 0.010 +O(0) 1.998e-007 + O2 9.991e-008 1.022e-007 -7.000 -6.990 0.010 +Zn 6.245e-005 + Zn+2 6.179e-005 2.327e-005 -4.209 -4.633 -0.424 + ZnOH+ 5.786e-007 4.521e-007 -6.238 -6.345 -0.107 + Zn(OH)2 8.990e-008 9.200e-008 -7.046 -7.036 0.010 + Zn(OH)3- 6.598e-012 5.156e-012 -11.181 -11.288 -0.107 + Zn(OH)4-2 3.883e-017 1.448e-017 -16.411 -16.839 -0.428 ------------------------------Saturation indices------------------------------- @@ -3284,13 +3381,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 25. +Reading input data for simulation 30. ------------------------------------- USE solution 2 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -7.5 NaOH 10.0 + Fix_H+ -7.5000e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -3308,47 +3405,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.50 -7.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -6.533e-05 + NaOH is reactant 1.000e+001 1.000e+001 -6.533e-005 ------------------------------Surface composition------------------------------ Hfo - 2.290e-05 Surface charge, eq - 4.091e-02 sigma, C/m**2 - 4.889e-02 psi, V - -1.903e+00 -F*psi/RT - 1.491e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 2.290e-005 Surface charge, eq + 4.091e-002 sigma, C/m**2 + 4.889e-002 psi, V + -1.903e+000 -F*psi/RT + 1.491e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 4.982e-06 0.996 4.982e-06 -5.303 - Hfo_sOH 1.269e-08 0.003 1.269e-08 -7.897 - Hfo_sO- 4.073e-09 0.001 4.073e-09 -8.390 - Hfo_sOH2+ 9.054e-10 0.000 9.054e-10 -9.043 + Hfo_sOZn+ 4.982e-006 0.996 4.982e-006 -5.303 + Hfo_sOH 1.269e-008 0.003 1.269e-008 -7.897 + Hfo_sO- 4.073e-009 0.001 4.073e-009 -8.390 + Hfo_sOH2+ 9.054e-010 0.000 9.054e-010 -9.043 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.109e-04 0.554 1.109e-04 -3.955 - Hfo_wOZn+ 4.560e-05 0.228 4.560e-05 -4.341 - Hfo_wO- 3.560e-05 0.178 3.560e-05 -4.449 - Hfo_wOH2+ 7.913e-06 0.040 7.913e-06 -5.102 + Hfo_wOH 1.109e-004 0.554 1.109e-004 -3.955 + Hfo_wOZn+ 4.560e-005 0.228 4.560e-005 -4.341 + Hfo_wO- 3.560e-005 0.178 3.560e-005 -4.449 + Hfo_wOH2+ 7.913e-006 0.040 7.913e-006 -5.102 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.988e-02 9.988e-02 - Zn 4.942e-05 4.942e-05 + N 1.000e-001 1.000e-001 + Na 9.988e-002 9.988e-002 + Zn 4.942e-005 4.942e-005 ----------------------------Description of solution---------------------------- @@ -3357,48 +3454,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10333 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.000e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.643e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.643e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.290e-05 + Electrical balance (eq) = -2.290e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 24 - Total H = 1.110126e+02 - Total O = 5.580630e+01 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.580630e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 4.141e-07 3.155e-07 -6.383 -6.501 -0.118 - H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 - NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 -N(0) 5.753e-08 - N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 -N(3) 1.249e-12 - NO2- 1.249e-12 9.414e-13 -11.903 -12.026 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 9.988e-02 - Na+ 9.988e-02 7.819e-02 -1.001 -1.107 -0.106 - NaOH 1.591e-08 1.628e-08 -7.798 -7.788 0.010 -O(0) 1.438e-07 - O2 7.191e-08 7.359e-08 -7.143 -7.133 0.010 -Zn 4.942e-05 - Zn+2 4.839e-05 1.822e-05 -4.315 -4.739 -0.424 - ZnOH+ 8.058e-07 6.297e-07 -6.094 -6.201 -0.107 - Zn(OH)2 2.227e-07 2.278e-07 -6.652 -6.642 0.010 - Zn(OH)3- 2.906e-11 2.271e-11 -10.537 -10.644 -0.107 - Zn(OH)4-2 3.041e-16 1.134e-16 -15.517 -15.945 -0.428 + OH- 4.141e-007 3.155e-007 -6.383 -6.501 -0.118 + H+ 3.831e-008 3.162e-008 -7.417 -7.500 -0.083 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.635 -42.625 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.813 -54.940 -0.128 + NH3 0.000e+000 0.000e+000 -56.695 -56.685 0.010 +N(0) 5.761e-008 + N2 2.880e-008 2.948e-008 -7.541 -7.531 0.010 +N(3) 1.249e-012 + NO2- 1.249e-012 9.417e-013 -11.903 -12.026 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 9.988e-002 + Na+ 9.988e-002 7.819e-002 -1.001 -1.107 -0.106 + NaOH 1.591e-008 1.628e-008 -7.798 -7.788 0.010 +O(0) 1.437e-007 + O2 7.187e-008 7.354e-008 -7.143 -7.133 0.010 +Zn 4.942e-005 + Zn+2 4.839e-005 1.822e-005 -4.315 -4.739 -0.424 + ZnOH+ 8.058e-007 6.297e-007 -6.094 -6.201 -0.107 + Zn(OH)2 2.227e-007 2.278e-007 -6.652 -6.642 0.010 + Zn(OH)3- 2.906e-011 2.271e-011 -10.537 -10.644 -0.107 + Zn(OH)4-2 3.041e-016 1.134e-016 -15.517 -15.945 -0.428 ------------------------------Saturation indices------------------------------- @@ -3408,7 +3505,7 @@ Zn 4.942e-05 H2(g) -39.47 -42.62 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -4.27 -7.53 -3.26 N2 - NH3(g) -58.46 -56.69 1.77 NH3 + NH3(g) -58.45 -56.68 1.77 NH3 O2(g) -4.24 -7.13 -2.89 O2 Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2 @@ -3418,13 +3515,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 26. +Reading input data for simulation 31. ------------------------------------- USE solution 2 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -7.75 NaOH 10.0 + Fix_H+ -7.7500e+000 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -3442,47 +3539,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.75 -7.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -9.246e-05 + NaOH is reactant 1.000e+001 1.000e+001 -9.246e-005 ------------------------------Surface composition------------------------------ Hfo - 2.082e-05 Surface charge, eq - 3.720e-02 sigma, C/m**2 - 4.536e-02 psi, V - -1.765e+00 -F*psi/RT - 1.711e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 2.082e-005 Surface charge, eq + 3.720e-002 sigma, C/m**2 + 4.536e-002 psi, V + -1.765e+000 -F*psi/RT + 1.711e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 4.987e-06 0.997 4.987e-06 -5.302 - Hfo_sOH 8.383e-09 0.002 8.383e-09 -8.077 - Hfo_sO- 4.170e-09 0.001 4.170e-09 -8.380 - Hfo_sOH2+ 3.861e-10 0.000 3.861e-10 -9.413 + Hfo_sOZn+ 4.987e-006 0.997 4.987e-006 -5.302 + Hfo_sOH 8.383e-009 0.002 8.383e-009 -8.077 + Hfo_sO- 4.170e-009 0.001 4.170e-009 -8.380 + Hfo_sOH2+ 3.861e-010 0.000 3.861e-010 -9.413 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 9.232e-05 0.462 9.232e-05 -4.035 - Hfo_wOZn+ 5.751e-05 0.288 5.751e-05 -4.240 - Hfo_wO- 4.592e-05 0.230 4.592e-05 -4.338 - Hfo_wOH2+ 4.251e-06 0.021 4.251e-06 -5.371 + Hfo_wOH 9.232e-005 0.462 9.232e-005 -4.035 + Hfo_wOZn+ 5.751e-005 0.288 5.751e-005 -4.240 + Hfo_wO- 4.592e-005 0.230 4.592e-005 -4.338 + Hfo_wOH2+ 4.251e-006 0.021 4.251e-006 -5.371 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.991e-02 9.991e-02 - Zn 3.750e-05 3.750e-05 + N 1.000e-001 1.000e-001 + Na 9.991e-002 9.991e-002 + Zn 3.750e-005 3.750e-005 ----------------------------Description of solution---------------------------- @@ -3491,48 +3588,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10333 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.000e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.853e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.853e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.082e-05 + Electrical balance (eq) = -2.082e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 23 - Total H = 1.110126e+02 - Total O = 5.580632e+01 + Total H = 1.110126e+002 + Total O = 5.580632e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 7.364e-07 5.610e-07 -6.133 -6.251 -0.118 - H+ 2.154e-08 1.778e-08 -7.667 -7.750 -0.083 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.025 -55.153 -0.128 - NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 -N(0) 4.168e-08 - N2 2.084e-08 2.132e-08 -7.681 -7.671 0.010 -N(3) 1.474e-12 - NO2- 1.474e-12 1.111e-12 -11.831 -11.954 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 9.991e-02 - Na+ 9.991e-02 7.821e-02 -1.000 -1.107 -0.106 - NaOH 2.830e-08 2.896e-08 -7.548 -7.538 0.010 -O(0) 1.032e-07 - O2 5.162e-08 5.282e-08 -7.287 -7.277 0.010 -Zn 3.750e-05 - Zn+2 3.592e-05 1.353e-05 -4.445 -4.869 -0.424 - ZnOH+ 1.064e-06 8.312e-07 -5.973 -6.080 -0.107 - Zn(OH)2 5.227e-07 5.349e-07 -6.282 -6.272 0.010 - Zn(OH)3- 1.213e-10 9.479e-11 -9.916 -10.023 -0.107 - Zn(OH)4-2 2.258e-15 8.419e-16 -14.646 -15.075 -0.428 + OH- 7.364e-007 5.610e-007 -6.133 -6.251 -0.118 + H+ 2.154e-008 1.778e-008 -7.667 -7.750 -0.083 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.563 -42.553 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -55.025 -55.153 -0.128 + NH3 0.000e+000 0.000e+000 -56.657 -56.647 0.010 +N(0) 4.166e-008 + N2 2.083e-008 2.131e-008 -7.681 -7.671 0.010 +N(3) 1.474e-012 + NO2- 1.474e-012 1.111e-012 -11.831 -11.954 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 9.991e-002 + Na+ 9.991e-002 7.821e-002 -1.000 -1.107 -0.106 + NaOH 2.830e-008 2.896e-008 -7.548 -7.538 0.010 +O(0) 1.033e-007 + O2 5.163e-008 5.283e-008 -7.287 -7.277 0.010 +Zn 3.750e-005 + Zn+2 3.592e-005 1.353e-005 -4.445 -4.869 -0.424 + ZnOH+ 1.064e-006 8.312e-007 -5.973 -6.080 -0.107 + Zn(OH)2 5.227e-007 5.349e-007 -6.282 -6.272 0.010 + Zn(OH)3- 1.213e-010 9.479e-011 -9.916 -10.023 -0.107 + Zn(OH)4-2 2.258e-015 8.419e-016 -14.646 -15.075 -0.428 ------------------------------Saturation indices------------------------------- @@ -3552,13 +3649,13 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 27. +Reading input data for simulation 32. ------------------------------------- USE solution 2 - USE surface 1 + USE surface 1 EQUILIBRIUM_PHASES 1 - Fix_H+ -8.0 NaOH 10.0 + Fix_H+ -8 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. @@ -3576,47 +3673,47 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -8.00 -8.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -1.167e-04 + NaOH is reactant 1.000e+001 1.000e+001 -1.167e-004 ------------------------------Surface composition------------------------------ Hfo - 1.856e-05 Surface charge, eq - 3.316e-02 sigma, C/m**2 - 4.130e-02 psi, V - -1.607e+00 -F*psi/RT - 2.004e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m**2/g - 5.400e+01 m**2 for 9.000e-02 g + 1.856e-005 Surface charge, eq + 3.316e-002 sigma, C/m**2 + 4.130e-002 psi, V + -1.607e+000 -F*psi/RT + 2.004e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g Hfo_s - 5.000e-06 moles + 5.000e-006 moles Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 4.990e-06 0.998 4.990e-06 -5.302 - Hfo_sOH 5.756e-09 0.001 5.756e-09 -8.240 - Hfo_sO- 4.347e-09 0.001 4.347e-09 -8.362 - Hfo_sOH2+ 1.746e-10 0.000 1.746e-10 -9.758 + Hfo_sOZn+ 4.990e-006 0.998 4.990e-006 -5.302 + Hfo_sOH 5.756e-009 0.001 5.756e-009 -8.240 + Hfo_sO- 4.347e-009 0.001 4.347e-009 -8.362 + Hfo_sOH2+ 1.746e-010 0.000 1.746e-010 -9.758 Hfo_w - 2.000e-04 moles + 2.000e-004 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 7.426e-05 0.371 7.426e-05 -4.129 - Hfo_wOZn+ 6.740e-05 0.337 6.740e-05 -4.171 - Hfo_wO- 5.608e-05 0.280 5.608e-05 -4.251 - Hfo_wOH2+ 2.252e-06 0.011 2.252e-06 -5.647 + Hfo_wOH 7.426e-005 0.371 7.426e-005 -4.129 + Hfo_wOZn+ 6.740e-005 0.337 6.740e-005 -4.171 + Hfo_wO- 5.608e-005 0.280 5.608e-005 -4.251 + Hfo_wOH2+ 2.252e-006 0.011 2.252e-006 -5.647 -----------------------------Solution composition------------------------------ Elements Molality Moles - N 1.000e-01 1.000e-01 - Na 9.993e-02 9.993e-02 - Zn 2.761e-05 2.761e-05 + N 1.000e-001 1.000e-001 + Na 9.993e-002 9.993e-002 + Zn 2.761e-005 2.761e-005 ----------------------------Description of solution---------------------------- @@ -3625,48 +3722,48 @@ Hfo_w Specific Conductance (uS/cm, 25 oC) = 10334 Density (g/cm3) = 0.99791 Activity of water = 0.997 - Ionic strength = 1.000e-01 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.985e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.985e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.856e-05 + Electrical balance (eq) = -1.856e-005 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 26 - Total H = 1.110127e+02 - Total O = 5.580635e+01 + Iterations = 24 + Total H = 1.110127e+002 + Total O = 5.580635e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.310e-06 9.977e-07 -5.883 -6.001 -0.118 - H+ 1.211e-08 1.000e-08 -7.917 -8.000 -0.083 - H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 -N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128 - NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 -N(0) 2.980e-08 - N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010 -N(3) 1.736e-12 - NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123 -N(5) 1.000e-01 - NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 -Na 9.993e-02 - Na+ 9.993e-02 7.823e-02 -1.000 -1.107 -0.106 - NaOH 5.034e-08 5.151e-08 -7.298 -7.288 0.010 -O(0) 7.449e-08 - O2 3.725e-08 3.811e-08 -7.429 -7.419 0.010 -Zn 2.761e-05 - Zn+2 2.513e-05 9.463e-06 -4.600 -5.024 -0.424 - ZnOH+ 1.323e-06 1.034e-06 -5.878 -5.985 -0.107 - Zn(OH)2 1.156e-06 1.183e-06 -5.937 -5.927 0.010 - Zn(OH)3- 4.772e-10 3.729e-10 -9.321 -9.428 -0.107 - Zn(OH)4-2 1.579e-14 5.890e-15 -13.802 -14.230 -0.428 + OH- 1.310e-006 9.977e-007 -5.883 -6.001 -0.118 + H+ 1.211e-008 1.000e-008 -7.917 -8.000 -0.083 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.492 -42.482 0.010 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -55.242 -55.369 -0.128 + NH3 0.000e+000 0.000e+000 -56.624 -56.614 0.010 +N(0) 2.980e-008 + N2 1.490e-008 1.525e-008 -7.827 -7.817 0.010 +N(3) 1.736e-012 + NO2- 1.736e-012 1.308e-012 -11.761 -11.883 -0.123 +N(5) 1.000e-001 + NO3- 1.000e-001 7.537e-002 -1.000 -1.123 -0.123 +Na 9.993e-002 + Na+ 9.993e-002 7.823e-002 -1.000 -1.107 -0.106 + NaOH 5.034e-008 5.151e-008 -7.298 -7.288 0.010 +O(0) 7.449e-008 + O2 3.724e-008 3.811e-008 -7.429 -7.419 0.010 +Zn 2.761e-005 + Zn+2 2.513e-005 9.463e-006 -4.600 -5.024 -0.424 + ZnOH+ 1.323e-006 1.034e-006 -5.878 -5.985 -0.107 + Zn(OH)2 1.156e-006 1.183e-006 -5.937 -5.927 0.010 + Zn(OH)3- 4.772e-010 3.729e-010 -9.321 -9.428 -0.107 + Zn(OH)4-2 1.579e-014 5.890e-015 -13.802 -14.230 -0.428 ------------------------------Saturation indices------------------------------- @@ -3686,7 +3783,16 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 28. +Reading input data for simulation 33. +------------------------------------- + + END +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 34. ------------------------------------- ----------- diff --git a/ex8.sel b/ex8.sel index 118ff8bc..747363db 100644 --- a/ex8.sel +++ b/ex8.sel @@ -1,27 +1,27 @@ - sim state soln dist_x time step pH pe m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+ - 2 react 1 -99 0 1 5 15.0946 9.9667e-08 1.3194e-11 3.1498e-10 - 3 react 1 -99 0 1 5.25 14.8089 9.9093e-08 3.6118e-11 8.6216e-10 - 4 react 1 -99 0 1 5.5 14.5232 9.7567e-08 9.7221e-11 2.3200e-09 - 5 react 1 -99 0 1 5.75 14.2374 9.3657e-08 2.5418e-10 6.0611e-09 - 6 react 1 -99 0 1 6 13.9517 8.4476e-08 6.2406e-10 1.4855e-08 - 7 react 1 -99 0 1 6.25 13.666 6.6695e-08 1.3446e-09 3.1897e-08 - 8 react 1 -99 0 1 6.5 13.3803 4.2322e-08 2.3406e-09 5.5265e-08 - 9 react 1 -99 0 1 6.75 13.0946 2.1052e-08 3.2179e-09 7.5665e-08 - 10 react 1 -99 0 1 7 12.8089 8.7494e-09 3.7289e-09 8.7472e-08 - 11 react 1 -99 0 1 7.25 12.5232 3.3000e-09 3.9564e-09 9.2708e-08 - 12 react 1 -99 0 1 7.5 12.2374 1.1903e-09 4.0447e-09 9.4740e-08 - 13 react 1 -99 0 1 7.75 11.9517 4.2114e-10 4.0771e-09 9.5483e-08 - 14 react 1 -99 0 1 8 11.666 1.4799e-10 4.0887e-09 9.5749e-08 - 15 react 2 -99 0 1 5 15.0946 9.9686e-05 1.3187e-08 2.9620e-07 - 16 react 2 -99 0 1 5.25 14.8089 9.9220e-05 3.6081e-08 7.3494e-07 - 17 react 2 -99 0 1 5.5 14.5231 9.8300e-05 9.7297e-08 1.5866e-06 - 18 react 2 -99 0 1 5.75 14.2374 9.6947e-05 2.5891e-07 2.7658e-06 - 19 react 2 -99 0 1 6 13.9517 9.5437e-05 6.8302e-07 3.8297e-06 - 20 react 2 -99 0 1 6.25 13.666 9.3651e-05 1.7815e-06 4.4782e-06 - 21 react 2 -99 0 1 6.5 13.3803 9.0584e-05 4.4798e-06 4.7815e-06 - 22 react 2 -99 0 1 6.75 13.0945 8.4566e-05 1.0266e-05 4.9051e-06 - 23 react 2 -99 0 1 7 12.8089 7.4581e-05 2.0039e-05 4.9534e-06 - 24 react 2 -99 0 1 7.25 12.5232 6.1786e-05 3.2572e-05 4.9732e-06 - 25 react 2 -99 0 1 7.5 12.2374 4.8388e-05 4.5601e-05 4.9823e-06 - 26 react 2 -99 0 1 7.75 11.9514 3.5918e-05 5.7508e-05 4.9871e-06 - 27 react 2 -99 0 1 8 11.666 2.5127e-05 6.7404e-05 4.9897e-06 + sim state soln dist_x time step pH pe reaction temp Alk mu mass_H2O charge pct_err m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+ + 5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21115e-005 0.0999426 0.999998 -0.000112296 -0.0561802 9.9667e-008 1.3194e-011 3.1498e-010 + 6 react 1 -99 0 1 5.25 14.8089 -99 25.000 -6.80917e-006 0.0999508 0.999998 -9.67118e-005 -0.0483798 9.9093e-008 3.6118e-011 8.6216e-010 + 7 react 1 -99 0 1 5.5 14.5232 -99 25.000 -3.82614e-006 0.0999584 0.999998 -8.21703e-005 -0.0411024 9.7567e-008 9.7221e-011 2.3200e-009 + 8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.14636e-006 0.0999652 0.999999 -6.89133e-005 -0.0344687 9.3657e-008 2.5418e-010 6.0611e-009 + 9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19766e-006 0.0999713 0.999999 -5.70276e-005 -0.028522 8.4476e-008 6.2406e-010 1.4855e-008 + 10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.56922e-007 0.0999766 0.999999 -4.64966e-005 -0.0232538 6.6695e-008 1.3446e-009 3.1897e-008 + 11 react 1 -99 0 1 6.5 13.3803 -99 25.000 -3.39973e-007 0.0999813 0.999999 -3.72384e-005 -0.0186227 4.2322e-008 2.3406e-009 5.5265e-008 + 12 react 1 -99 0 1 6.75 13.0946 -99 25.000 -1.38865e-007 0.0999854 0.999999 -2.91306e-005 -0.0145674 2.1052e-008 3.2179e-009 7.5665e-008 + 13 react 1 -99 0 1 7 12.8089 -99 25.000 1.49123e-008 0.0999891 1 -2.20259e-005 -0.0110142 8.7494e-009 3.7289e-009 8.7472e-008 + 14 react 1 -99 0 1 7.25 12.5232 -99 25.000 1.73752e-007 0.0999923 1 -1.57575e-005 -0.00787937 3.3000e-009 3.9564e-009 9.2708e-008 + 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.91767e-007 0.0999953 1 -1.01388e-005 -0.00506966 1.1903e-009 4.0447e-009 9.4740e-008 + 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.43222e-007 0.0999982 1 -4.96513e-006 -0.00248261 4.2114e-010 4.0771e-009 9.5483e-008 + 17 react 1 -99 0 1 8 11.666 -99 25.000 1.34783e-006 0.100001 1 -1.78819e-008 -8.94082e-006 1.4799e-010 4.0887e-009 9.5749e-008 + 20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21069e-005 0.100042 0.999998 -0.000112395 -0.0562298 9.9686e-005 1.3187e-008 2.9620e-007 + 21 react 2 -99 0 1 5.25 14.8089 -99 25.000 -6.8002e-006 0.10005 0.999998 -9.69284e-005 -0.0484882 9.9220e-005 3.6081e-008 7.3494e-007 + 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.80989e-006 0.100056 0.999998 -8.26283e-005 -0.0413315 9.8300e-005 9.7297e-008 1.5866e-006 + 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1175e-006 0.100062 0.999999 -6.97307e-005 -0.0348777 9.6947e-005 2.5891e-007 2.7658e-006 + 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14663e-006 0.100066 0.999999 -5.82348e-005 -0.029126 9.5437e-005 6.8302e-007 3.8297e-006 + 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.666e-007 0.100069 0.999999 -4.81332e-005 -0.0240725 9.3651e-005 1.7815e-006 4.4782e-006 + 26 react 2 -99 0 1 6.5 13.3803 -99 25.000 -1.80895e-007 0.100071 1 -3.9588e-005 -0.019798 9.0584e-005 4.4798e-006 4.7815e-006 + 27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.36074e-007 0.100068 1 -3.28951e-005 -0.0164503 8.4566e-005 1.0266e-005 4.9051e-006 + 28 react 2 -99 0 1 7 12.8089 -99 25.000 4.76212e-007 0.10006 1 -2.82078e-005 -0.0141059 7.4581e-005 2.0039e-005 4.9534e-006 + 29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.32114e-007 0.100049 1 -2.51381e-005 -0.0125706 6.1786e-005 3.2572e-005 4.9732e-006 + 30 react 2 -99 0 1 7.5 12.2374 -99 25.000 1.64293e-006 0.100037 1 -2.28968e-005 -0.0114497 4.8388e-005 4.5601e-005 4.9823e-006 + 31 react 2 -99 0 1 7.75 11.9515 -99 25.000 2.85258e-006 0.100026 1 -2.08203e-005 -0.0104111 3.5918e-005 5.7508e-005 4.9871e-006 + 32 react 2 -99 0 1 8 11.666 -99 25.000 4.98504e-006 0.100017 1 -1.85571e-005 -0.00927929 2.5127e-005 6.7404e-005 4.9897e-006 diff --git a/ex9 b/ex9 index 5ebce593..436416e7 100644 --- a/ex9 +++ b/ex9 @@ -106,22 +106,33 @@ EQUILIBRIUM_PHASES 1 O2(g) -0.67 RATES Fe_di_ox --start -10 Fe_di = TOT("Fe_di") -20 if (Fe_di <= 0) then goto 200 -30 p_o2 = 10^(SI("O2(g)")) -40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME -200 SAVE moles --end + -start + 10 Fe_di = TOT("Fe_di") + 20 if (Fe_di <= 0) then goto 200 + 30 p_o2 = SR("O2(g)") + 40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME + 200 SAVE moles + -end KINETICS 1 Fe_di_ox -formula Fe_di -1.0 Fe_tri 1.0 -steps 100 400 3100 10800 21600 5.04e4 8.64e4 1.728e5 1.728e5 1.728e5 1.728e5 + -step_divide 1e-4 INCREMENTAL_REACTIONS true SELECTED_OUTPUT -file ex9.sel -reset false USER_PUNCH --headings Days Fe(2) Fe(3) pH si_goethite -10 PUNCH SIM_TIME/3600/24 TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"), SI("Goethite") + -headings Days Fe(2) Fe(3) pH si_goethite + 10 PUNCH SIM_TIME / 3600 / 24, TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"), SI("Goethite") +USER_GRAPH Example 9 + -headings _time_ Fe(2) Fe(3) pH + -chart_title "Oxidation of Ferrous Iron" + -axis_titles "TIME, IN DAYS" "MICROMOLE PER KILOGRAM WATER" "pH" + -axis_scale secondary_y_axis 4.0 7.0 1.0 0.5 + -start + 10 GRAPH_X TOTAL_TIME / 3600 / 24 + 20 GRAPH_Y TOT("Fe_tri")*1e6, TOT("Fe_di")*1e6 + 30 GRAPH_SY -LA("H+") + -end END diff --git a/ex9.out b/ex9.out index 93711e50..ca254cb1 100644 --- a/ex9.out +++ b/ex9.out @@ -130,24 +130,35 @@ Reading input data for simulation 2. O2(g) -0.67 RATES Fe_di_ox - start - 10 Fe_di = TOT("Fe_di") - 20 if (Fe_di <= 0) then goto 200 - 30 p_o2 = 10^(SI("O2(g)")) - 40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME - 200 SAVE moles - end + start + 10 Fe_di = TOT("Fe_di") + 20 if (Fe_di <= 0) then goto 200 + 30 p_o2 = SR("O2(g)") + 40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME + 200 SAVE moles + end KINETICS 1 Fe_di_ox formula Fe_di -1.0 Fe_tri 1.0 steps 100 400 3100 10800 21600 5.04e4 8.64e4 1.728e5 1.728e5 1.728e5 1.728e5 + step_divide 1e-4 INCREMENTAL_REACTIONS true SELECTED_OUTPUT file ex9.sel reset false USER_PUNCH - headings Days Fe(2) Fe(3) pH si_goethite - 10 PUNCH SIM_TIME/3600/24 TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"), SI("Goethite") + headings Days Fe(2) Fe(3) pH si_goethite + 10 PUNCH SIM_TIME / 3600 / 24, TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"), SI("Goethite") + USER_GRAPH Example 9 + -headings _time_ Fe(2) Fe(3) pH + -chart_title "Oxidation of Ferrous Iron" + -axis_titles "TIME, IN DAYS" "MICROMOLE PER KILOGRAM WATER" "pH" + -axis_scale secondary_y_axis 4.0 7.0 1.0 0.5 + -start + 10 GRAPH_X TOTAL_TIME / 3600 / 24 + 20 GRAPH_Y TOT("Fe_tri")*1e6, TOT("Fe_di")*1e6 + 30 GRAPH_SY -LA("H+") + -end END ------------------------------------------- Beginning of initial solution calculations. @@ -159,9 +170,9 @@ Initial solution 1. Elements Molality Moles - Cl 1.020e-02 1.020e-02 Charge balance - Fe_di 1.000e-04 1.000e-04 - Na 1.000e-02 1.000e-02 + Cl 1.020e-002 1.020e-002 Charge balance + Fe_di 1.000e-004 1.000e-004 + Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- @@ -170,40 +181,40 @@ Initial solution 1. Specific Conductance (uS/cm, 25 oC) = 1199 Density (g/cm3) = 0.99748 Activity of water = 1.000 - Ionic strength = 1.030e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.308e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.030e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.308e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.911e-18 + Electrical balance (eq) = -1.914e-018 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 - Total H = 1.110124e+02 - Total O = 5.550676e+01 + Total H = 1.110124e+002 + Total O = 5.550676e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - OH- 1.113e-07 1.001e-07 -6.953 -7.000 -0.046 - H+ 1.096e-07 1.000e-07 -6.960 -7.000 -0.040 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Cl 1.020e-02 - Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 - Fe_diCl+ 9.149e-07 8.242e-07 -6.039 -6.084 -0.045 -Fe_di 1.000e-04 - Fe_di+2 9.886e-05 6.510e-05 -4.005 -4.186 -0.181 - Fe_diCl+ 9.149e-07 8.242e-07 -6.039 -6.084 -0.045 - Fe_diOH+ 2.285e-07 2.058e-07 -6.641 -6.687 -0.045 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 -Na 1.000e-02 - Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 - NaOH 5.943e-10 5.957e-10 -9.226 -9.225 0.001 -O(0) 5.466e-04 - O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 + OH- 1.113e-007 1.001e-007 -6.953 -7.000 -0.046 + H+ 1.096e-007 1.000e-007 -6.960 -7.000 -0.040 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Cl 1.020e-002 + Cl- 1.020e-002 9.171e-003 -1.991 -2.038 -0.046 + Fe_diCl+ 9.149e-007 8.242e-007 -6.039 -6.084 -0.045 +Fe_di 1.000e-004 + Fe_di+2 9.886e-005 6.510e-005 -4.005 -4.186 -0.181 + Fe_diCl+ 9.149e-007 8.242e-007 -6.039 -6.084 -0.045 + Fe_diOH+ 2.285e-007 2.058e-007 -6.641 -6.687 -0.045 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 +Na 1.000e-002 + Na+ 1.000e-002 9.019e-003 -2.000 -2.045 -0.045 + NaOH 5.943e-010 5.957e-010 -9.226 -9.225 0.001 +O(0) 5.466e-004 + O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- @@ -221,8 +232,8 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Negative moles in solution for Fe_tri, -5.977575e-06. Recovering... -WARNING: Negative moles in solution for Fe_tri, -1.366854e-06. Recovering... +WARNING: Negative moles in solution for Fe_tri, -5.977575e-006. Recovering... +WARNING: Negative moles in solution for Fe_tri, -1.366854e-006. Recovering... Using solution 1. Using pure phase assemblage 1. Using kinetics 1. Kinetics defined in simulation 2. @@ -233,7 +244,7 @@ Kinetics 1. Kinetics defined in simulation 2. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.058e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.058e-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -241,16 +252,16 @@ Kinetics 1. Kinetics defined in simulation 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -2.645e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.020e-02 1.020e-02 - Fe_di 9.894e-05 9.894e-05 - Fe_tri 1.058e-06 1.058e-06 - Na 1.000e-02 1.000e-02 + Cl 1.020e-002 1.020e-002 + Fe_di 9.894e-005 9.894e-005 + Fe_tri 1.058e-006 1.058e-006 + Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- @@ -259,54 +270,54 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07 Specific Conductance (uS/cm, 25 oC) = 1199 Density (g/cm3) = 0.99748 Activity of water = 1.000 - Ionic strength = 1.030e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.289e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.030e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.289e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.750e-16 + Electrical balance (eq) = 8.525e-016 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 208 - Total H = 1.110124e+02 - Total O = 5.550676e+01 + Total H = 1.110124e+002 + Total O = 5.550676e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 9.821e-07 8.962e-07 -6.008 -6.048 -0.040 - OH- 1.242e-08 1.117e-08 -7.906 -7.952 -0.046 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Cl 1.020e-02 - Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 - Fe_diCl+ 9.071e-07 8.172e-07 -6.042 -6.088 -0.045 - Fe_triCl+2 1.330e-13 8.757e-14 -12.876 -13.058 -0.181 - Fe_triCl2+ 3.982e-15 3.587e-15 -14.400 -14.445 -0.045 - Fe_triCl3 3.282e-18 3.290e-18 -17.484 -17.483 0.001 -Fe_di 9.894e-05 - Fe_di+2 9.801e-05 6.455e-05 -4.009 -4.190 -0.181 - Fe_diCl+ 9.071e-07 8.172e-07 -6.042 -6.088 -0.045 - Fe_diOH+ 2.527e-08 2.277e-08 -7.597 -7.643 -0.045 -Fe_tri 1.058e-06 - Fe_tri(OH)2+ 9.336e-07 8.410e-07 -6.030 -6.075 -0.045 - Fe_tri(OH)3 1.206e-07 1.209e-07 -6.919 -6.918 0.001 - Fe_triOH+2 3.457e-09 2.277e-09 -8.461 -8.643 -0.181 - Fe_tri(OH)4- 1.365e-10 1.229e-10 -9.865 -9.910 -0.045 - Fe_tri+3 8.092e-13 3.162e-13 -12.092 -12.500 -0.408 - Fe_triCl+2 1.330e-13 8.757e-14 -12.876 -13.058 -0.181 - Fe_triCl2+ 3.982e-15 3.587e-15 -14.400 -14.445 -0.045 - Fe_tri2(OH)2+4 7.418e-16 1.396e-16 -15.130 -15.855 -0.726 - Fe_triCl3 3.282e-18 3.290e-18 -17.484 -17.483 0.001 - Fe_tri3(OH)4+5 3.336e-19 2.452e-20 -18.477 -19.610 -1.134 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 -Na 1.000e-02 - Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 - NaOH 6.631e-11 6.647e-11 -10.178 -10.177 0.001 -O(0) 5.466e-04 - O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 + H+ 9.821e-007 8.962e-007 -6.008 -6.048 -0.040 + OH- 1.242e-008 1.117e-008 -7.906 -7.952 -0.046 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Cl 1.020e-002 + Cl- 1.020e-002 9.171e-003 -1.991 -2.038 -0.046 + Fe_diCl+ 9.071e-007 8.172e-007 -6.042 -6.088 -0.045 + Fe_triCl+2 1.330e-013 8.757e-014 -12.876 -13.058 -0.181 + Fe_triCl2+ 3.982e-015 3.587e-015 -14.400 -14.445 -0.045 + Fe_triCl3 3.282e-018 3.290e-018 -17.484 -17.483 0.001 +Fe_di 9.894e-005 + Fe_di+2 9.801e-005 6.455e-005 -4.009 -4.190 -0.181 + Fe_diCl+ 9.071e-007 8.172e-007 -6.042 -6.088 -0.045 + Fe_diOH+ 2.527e-008 2.277e-008 -7.597 -7.643 -0.045 +Fe_tri 1.058e-006 + Fe_tri(OH)2+ 9.336e-007 8.410e-007 -6.030 -6.075 -0.045 + Fe_tri(OH)3 1.206e-007 1.209e-007 -6.919 -6.918 0.001 + Fe_triOH+2 3.457e-009 2.277e-009 -8.461 -8.643 -0.181 + Fe_tri(OH)4- 1.365e-010 1.229e-010 -9.865 -9.910 -0.045 + Fe_tri+3 8.092e-013 3.162e-013 -12.092 -12.500 -0.408 + Fe_triCl+2 1.330e-013 8.757e-014 -12.876 -13.058 -0.181 + Fe_triCl2+ 3.982e-015 3.587e-015 -14.400 -14.445 -0.045 + Fe_tri2(OH)2+4 7.418e-016 1.396e-016 -15.130 -15.855 -0.726 + Fe_triCl3 3.282e-018 3.290e-018 -17.484 -17.483 0.001 + Fe_tri3(OH)4+5 3.336e-019 2.452e-020 -18.477 -19.610 -1.134 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 +Na 1.000e-002 + Na+ 1.000e-002 9.019e-003 -2.000 -2.045 -0.045 + NaOH 6.631e-011 6.647e-011 -10.178 -10.177 0.001 +O(0) 5.466e-004 + O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- @@ -331,7 +342,7 @@ Kinetics 1. Kinetics defined in simulation 2. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -7.364e-07 1.000e+00 Fe_di -1 + Fe_di_ox -7.364e-007 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -339,16 +350,16 @@ Kinetics 1. Kinetics defined in simulation 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -1.841e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.020e-02 1.020e-02 - Fe_di 9.821e-05 9.821e-05 - Fe_tri 1.794e-06 1.794e-06 - Na 1.000e-02 1.000e-02 + Cl 1.020e-002 1.020e-002 + Fe_di 9.821e-005 9.821e-005 + Fe_tri 1.794e-006 1.794e-006 + Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- @@ -357,54 +368,54 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07 Specific Conductance (uS/cm, 25 oC) = 1199 Density (g/cm3) = 0.99748 Activity of water = 1.000 - Ionic strength = 1.030e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.025e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.030e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.025e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.671e-16 + Electrical balance (eq) = 8.480e-016 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 27 - Total H = 1.110124e+02 - Total O = 5.550676e+01 + Total H = 1.110124e+002 + Total O = 5.550676e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.699e-06 1.550e-06 -5.770 -5.810 -0.040 - OH- 7.183e-09 6.457e-09 -8.144 -8.190 -0.046 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Cl 1.020e-02 - Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 - Fe_diCl+ 9.005e-07 8.112e-07 -6.046 -6.091 -0.045 - Fe_triCl+2 7.069e-13 4.656e-13 -12.151 -12.332 -0.181 - Fe_triCl2+ 2.117e-14 1.907e-14 -13.674 -13.720 -0.045 - Fe_triCl3 1.745e-17 1.749e-17 -16.758 -16.757 0.001 -Fe_di 9.821e-05 - Fe_di+2 9.729e-05 6.408e-05 -4.012 -4.193 -0.181 - Fe_diCl+ 9.005e-07 8.112e-07 -6.046 -6.091 -0.045 - Fe_diOH+ 1.451e-08 1.307e-08 -7.838 -7.884 -0.045 -Fe_tri 1.794e-06 - Fe_tri(OH)2+ 1.660e-06 1.495e-06 -5.780 -5.825 -0.045 - Fe_tri(OH)3 1.239e-07 1.242e-07 -6.907 -6.906 0.001 - Fe_triOH+2 1.063e-08 7.000e-09 -7.974 -8.155 -0.181 - Fe_tri(OH)4- 8.110e-11 7.306e-11 -10.091 -10.136 -0.045 - Fe_tri+3 4.302e-12 1.681e-12 -11.366 -11.774 -0.408 - Fe_triCl+2 7.069e-13 4.656e-13 -12.151 -12.332 -0.181 - Fe_triCl2+ 2.117e-14 1.907e-14 -13.674 -13.720 -0.045 - Fe_tri2(OH)2+4 7.010e-15 1.319e-15 -14.154 -14.880 -0.726 - Fe_triCl3 1.745e-17 1.749e-17 -16.758 -16.757 0.001 - Fe_tri3(OH)4+5 5.604e-18 4.120e-19 -17.252 -18.385 -1.134 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 -Na 1.000e-02 - Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 - NaOH 3.834e-11 3.843e-11 -10.416 -10.415 0.001 -O(0) 5.466e-04 - O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 + H+ 1.699e-006 1.550e-006 -5.770 -5.810 -0.040 + OH- 7.183e-009 6.457e-009 -8.144 -8.190 -0.046 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Cl 1.020e-002 + Cl- 1.020e-002 9.171e-003 -1.991 -2.038 -0.046 + Fe_diCl+ 9.005e-007 8.112e-007 -6.046 -6.091 -0.045 + Fe_triCl+2 7.069e-013 4.656e-013 -12.151 -12.332 -0.181 + Fe_triCl2+ 2.117e-014 1.907e-014 -13.674 -13.720 -0.045 + Fe_triCl3 1.745e-017 1.749e-017 -16.758 -16.757 0.001 +Fe_di 9.821e-005 + Fe_di+2 9.729e-005 6.408e-005 -4.012 -4.193 -0.181 + Fe_diCl+ 9.005e-007 8.112e-007 -6.046 -6.091 -0.045 + Fe_diOH+ 1.451e-008 1.307e-008 -7.838 -7.884 -0.045 +Fe_tri 1.794e-006 + Fe_tri(OH)2+ 1.660e-006 1.495e-006 -5.780 -5.825 -0.045 + Fe_tri(OH)3 1.239e-007 1.242e-007 -6.907 -6.906 0.001 + Fe_triOH+2 1.063e-008 7.000e-009 -7.974 -8.155 -0.181 + Fe_tri(OH)4- 8.110e-011 7.306e-011 -10.091 -10.136 -0.045 + Fe_tri+3 4.302e-012 1.681e-012 -11.366 -11.774 -0.408 + Fe_triCl+2 7.069e-013 4.656e-013 -12.151 -12.332 -0.181 + Fe_triCl2+ 2.117e-014 1.907e-014 -13.674 -13.720 -0.045 + Fe_tri2(OH)2+4 7.010e-015 1.319e-015 -14.154 -14.880 -0.726 + Fe_triCl3 1.745e-017 1.749e-017 -16.758 -16.757 0.001 + Fe_tri3(OH)4+5 5.604e-018 4.120e-019 -17.252 -18.385 -1.134 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 +Na 1.000e-002 + Na+ 1.000e-002 9.019e-003 -2.000 -2.045 -0.045 + NaOH 3.834e-011 3.843e-011 -10.416 -10.415 0.001 +O(0) 5.466e-004 + O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- @@ -429,7 +440,7 @@ Kinetics 1. Kinetics defined in simulation 2. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.614e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.614e-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -437,16 +448,16 @@ Kinetics 1. Kinetics defined in simulation 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.036e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.020e-02 1.020e-02 - Fe_di 9.659e-05 9.659e-05 - Fe_tri 3.408e-06 3.408e-06 - Na 1.000e-02 1.000e-02 + Cl 1.020e-002 1.020e-002 + Fe_di 9.659e-005 9.659e-005 + Fe_tri 3.408e-006 3.408e-006 + Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- @@ -455,54 +466,54 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07 Specific Conductance (uS/cm, 25 oC) = 1200 Density (g/cm3) = 0.99748 Activity of water = 1.000 - Ionic strength = 1.029e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.639e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.029e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.639e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 9.637e-16 + Electrical balance (eq) = 9.325e-016 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 67 - Total H = 1.110124e+02 - Total O = 5.550677e+01 + Total H = 1.110124e+002 + Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 3.274e-06 2.988e-06 -5.485 -5.525 -0.040 - OH- 3.726e-09 3.349e-09 -8.429 -8.475 -0.046 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Cl 1.020e-02 - Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 - Fe_diCl+ 8.857e-07 7.979e-07 -6.053 -6.098 -0.045 - Fe_triCl+2 5.132e-12 3.380e-12 -11.290 -11.471 -0.181 - Fe_triCl2+ 1.537e-13 1.385e-13 -12.813 -12.859 -0.045 - Fe_triCl3 1.267e-16 1.270e-16 -15.897 -15.896 0.001 -Fe_di 9.659e-05 - Fe_di+2 9.570e-05 6.303e-05 -4.019 -4.200 -0.181 - Fe_diCl+ 8.857e-07 7.979e-07 -6.053 -6.098 -0.045 - Fe_diOH+ 7.403e-09 6.669e-09 -8.131 -8.176 -0.045 -Fe_tri 3.408e-06 - Fe_tri(OH)2+ 3.242e-06 2.921e-06 -5.489 -5.534 -0.045 - Fe_tri(OH)3 1.256e-07 1.259e-07 -6.901 -6.900 0.001 - Fe_triOH+2 4.003e-08 2.636e-08 -7.398 -7.579 -0.181 - Fe_tri(OH)4- 4.265e-11 3.842e-11 -10.370 -10.415 -0.045 - Fe_tri+3 3.123e-11 1.220e-11 -10.505 -10.913 -0.408 - Fe_triCl+2 5.132e-12 3.380e-12 -11.290 -11.471 -0.181 - Fe_triCl2+ 1.537e-13 1.385e-13 -12.813 -12.859 -0.045 - Fe_tri2(OH)2+4 9.943e-14 1.871e-14 -13.002 -13.728 -0.725 - Fe_tri3(OH)4+5 1.553e-16 1.142e-17 -15.809 -16.942 -1.134 - Fe_triCl3 1.267e-16 1.270e-16 -15.897 -15.896 0.001 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 -Na 1.000e-02 - Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 - NaOH 1.989e-11 1.994e-11 -10.701 -10.700 0.001 -O(0) 5.466e-04 - O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 + H+ 3.274e-006 2.988e-006 -5.485 -5.525 -0.040 + OH- 3.726e-009 3.349e-009 -8.429 -8.475 -0.046 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Cl 1.020e-002 + Cl- 1.020e-002 9.171e-003 -1.991 -2.038 -0.046 + Fe_diCl+ 8.857e-007 7.979e-007 -6.053 -6.098 -0.045 + Fe_triCl+2 5.132e-012 3.380e-012 -11.290 -11.471 -0.181 + Fe_triCl2+ 1.537e-013 1.385e-013 -12.813 -12.859 -0.045 + Fe_triCl3 1.267e-016 1.270e-016 -15.897 -15.896 0.001 +Fe_di 9.659e-005 + Fe_di+2 9.570e-005 6.303e-005 -4.019 -4.200 -0.181 + Fe_diCl+ 8.857e-007 7.979e-007 -6.053 -6.098 -0.045 + Fe_diOH+ 7.403e-009 6.669e-009 -8.131 -8.176 -0.045 +Fe_tri 3.408e-006 + Fe_tri(OH)2+ 3.242e-006 2.921e-006 -5.489 -5.534 -0.045 + Fe_tri(OH)3 1.256e-007 1.259e-007 -6.901 -6.900 0.001 + Fe_triOH+2 4.003e-008 2.636e-008 -7.398 -7.579 -0.181 + Fe_tri(OH)4- 4.265e-011 3.842e-011 -10.370 -10.415 -0.045 + Fe_tri+3 3.123e-011 1.220e-011 -10.505 -10.913 -0.408 + Fe_triCl+2 5.132e-012 3.380e-012 -11.290 -11.471 -0.181 + Fe_triCl2+ 1.537e-013 1.385e-013 -12.813 -12.859 -0.045 + Fe_tri2(OH)2+4 9.943e-014 1.871e-014 -13.002 -13.728 -0.725 + Fe_tri3(OH)4+5 1.553e-016 1.142e-017 -15.809 -16.942 -1.134 + Fe_triCl3 1.267e-016 1.270e-016 -15.897 -15.896 0.001 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 +Na 1.000e-002 + Na+ 1.000e-002 9.019e-003 -2.000 -2.045 -0.045 + NaOH 1.989e-011 1.994e-011 -10.701 -10.700 0.001 +O(0) 5.466e-004 + O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- @@ -527,7 +538,7 @@ Kinetics 1. Kinetics defined in simulation 2. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.953e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.953e-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -535,16 +546,16 @@ Kinetics 1. Kinetics defined in simulation 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.883e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.020e-02 1.020e-02 - Fe_di 9.464e-05 9.464e-05 - Fe_tri 5.361e-06 5.361e-06 - Na 1.000e-02 1.000e-02 + Cl 1.020e-002 1.020e-002 + Fe_di 9.464e-005 9.464e-005 + Fe_tri 5.361e-006 5.361e-006 + Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- @@ -553,54 +564,54 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07 Specific Conductance (uS/cm, 25 oC) = 1200 Density (g/cm3) = 0.99748 Activity of water = 1.000 - Ionic strength = 1.029e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.592e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.029e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.592e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.897e-15 + Electrical balance (eq) = 6.869e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 26 - Total H = 1.110124e+02 - Total O = 5.550677e+01 + Total H = 1.110124e+002 + Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 5.163e-06 4.711e-06 -5.287 -5.327 -0.040 - OH- 2.363e-09 2.124e-09 -8.627 -8.673 -0.046 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Cl 1.020e-02 - Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 - Fe_diCl+ 8.679e-07 7.819e-07 -6.062 -6.107 -0.045 - Fe_triCl+2 2.021e-11 1.331e-11 -10.694 -10.876 -0.181 - Fe_triCl2+ 6.053e-13 5.453e-13 -12.218 -12.263 -0.045 - Fe_triCl3 4.990e-16 5.001e-16 -15.302 -15.301 0.001 -Fe_di 9.464e-05 - Fe_di+2 9.377e-05 6.176e-05 -4.028 -4.209 -0.181 - Fe_diCl+ 8.679e-07 7.819e-07 -6.062 -6.107 -0.045 - Fe_diOH+ 4.600e-09 4.144e-09 -8.337 -8.383 -0.045 -Fe_tri 5.361e-06 - Fe_tri(OH)2+ 5.135e-06 4.626e-06 -5.289 -5.335 -0.045 - Fe_tri(OH)3 1.261e-07 1.264e-07 -6.899 -6.898 0.001 - Fe_triOH+2 9.996e-08 6.584e-08 -7.000 -7.182 -0.181 - Fe_tri+3 1.230e-10 4.806e-11 -9.910 -10.318 -0.408 - Fe_tri(OH)4- 2.716e-11 2.447e-11 -10.566 -10.611 -0.045 - Fe_triCl+2 2.021e-11 1.331e-11 -10.694 -10.876 -0.181 - Fe_tri2(OH)2+4 6.200e-13 1.167e-13 -12.208 -12.933 -0.725 - Fe_triCl2+ 6.053e-13 5.453e-13 -12.218 -12.263 -0.045 - Fe_tri3(OH)4+5 1.533e-15 1.128e-16 -14.814 -15.948 -1.133 - Fe_triCl3 4.990e-16 5.001e-16 -15.302 -15.301 0.001 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 -Na 1.000e-02 - Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 - NaOH 1.261e-11 1.264e-11 -10.899 -10.898 0.001 -O(0) 5.466e-04 - O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 + H+ 5.163e-006 4.711e-006 -5.287 -5.327 -0.040 + OH- 2.363e-009 2.124e-009 -8.627 -8.673 -0.046 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Cl 1.020e-002 + Cl- 1.020e-002 9.171e-003 -1.991 -2.038 -0.046 + Fe_diCl+ 8.679e-007 7.819e-007 -6.062 -6.107 -0.045 + Fe_triCl+2 2.021e-011 1.331e-011 -10.694 -10.876 -0.181 + Fe_triCl2+ 6.053e-013 5.453e-013 -12.218 -12.263 -0.045 + Fe_triCl3 4.990e-016 5.001e-016 -15.302 -15.301 0.001 +Fe_di 9.464e-005 + Fe_di+2 9.377e-005 6.176e-005 -4.028 -4.209 -0.181 + Fe_diCl+ 8.679e-007 7.819e-007 -6.062 -6.107 -0.045 + Fe_diOH+ 4.600e-009 4.144e-009 -8.337 -8.383 -0.045 +Fe_tri 5.361e-006 + Fe_tri(OH)2+ 5.135e-006 4.626e-006 -5.289 -5.335 -0.045 + Fe_tri(OH)3 1.261e-007 1.264e-007 -6.899 -6.898 0.001 + Fe_triOH+2 9.996e-008 6.584e-008 -7.000 -7.182 -0.181 + Fe_tri+3 1.230e-010 4.806e-011 -9.910 -10.318 -0.408 + Fe_tri(OH)4- 2.716e-011 2.447e-011 -10.566 -10.611 -0.045 + Fe_triCl+2 2.021e-011 1.331e-011 -10.694 -10.876 -0.181 + Fe_tri2(OH)2+4 6.200e-013 1.167e-013 -12.208 -12.933 -0.725 + Fe_triCl2+ 6.053e-013 5.453e-013 -12.218 -12.263 -0.045 + Fe_tri3(OH)4+5 1.533e-015 1.128e-016 -14.814 -15.948 -1.133 + Fe_triCl3 4.990e-016 5.001e-016 -15.302 -15.301 0.001 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 +Na 1.000e-002 + Na+ 1.000e-002 9.019e-003 -2.000 -2.045 -0.045 + NaOH 1.261e-011 1.264e-011 -10.899 -10.898 0.001 +O(0) 5.466e-004 + O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- @@ -625,7 +636,7 @@ Kinetics 1. Kinetics defined in simulation 2. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.875e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.875e-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -633,16 +644,16 @@ Kinetics 1. Kinetics defined in simulation 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.689e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.020e-02 1.020e-02 - Fe_di 9.276e-05 9.276e-05 - Fe_tri 7.236e-06 7.236e-06 - Na 1.000e-02 1.000e-02 + Cl 1.020e-002 1.020e-002 + Fe_di 9.276e-005 9.276e-005 + Fe_tri 7.236e-006 7.236e-006 + Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- @@ -651,54 +662,54 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07 Specific Conductance (uS/cm, 25 oC) = 1201 Density (g/cm3) = 0.99748 Activity of water = 1.000 - Ionic strength = 1.029e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.467e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.029e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 7.467e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.912e-15 + Electrical balance (eq) = 6.872e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 - Total H = 1.110124e+02 - Total O = 5.550677e+01 + Total H = 1.110124e+002 + Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 6.954e-06 6.346e-06 -5.158 -5.197 -0.040 - OH- 1.754e-09 1.577e-09 -8.756 -8.802 -0.046 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Cl 1.020e-02 - Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 - Fe_diCl+ 8.507e-07 7.664e-07 -6.070 -6.116 -0.045 - Fe_triCl+2 4.947e-11 3.258e-11 -10.306 -10.487 -0.181 - Fe_triCl2+ 1.482e-12 1.335e-12 -11.829 -11.875 -0.045 - Fe_triCl3 1.221e-15 1.224e-15 -14.913 -14.912 0.001 -Fe_di 9.276e-05 - Fe_di+2 9.191e-05 6.054e-05 -4.037 -4.218 -0.181 - Fe_diCl+ 8.507e-07 7.664e-07 -6.070 -6.116 -0.045 - Fe_diOH+ 3.347e-09 3.016e-09 -8.475 -8.521 -0.045 -Fe_tri 7.236e-06 - Fe_tri(OH)2+ 6.928e-06 6.241e-06 -5.159 -5.205 -0.045 - Fe_triOH+2 1.817e-07 1.196e-07 -6.741 -6.922 -0.181 - Fe_tri(OH)3 1.263e-07 1.266e-07 -6.898 -6.897 0.001 - Fe_tri+3 3.010e-10 1.176e-10 -9.521 -9.929 -0.408 - Fe_triCl+2 4.947e-11 3.258e-11 -10.306 -10.487 -0.181 - Fe_tri(OH)4- 2.020e-11 1.819e-11 -10.695 -10.740 -0.045 - Fe_tri2(OH)2+4 2.047e-12 3.853e-13 -11.689 -12.414 -0.725 - Fe_triCl2+ 1.482e-12 1.335e-12 -11.829 -11.875 -0.045 - Fe_tri3(OH)4+5 6.830e-15 5.024e-16 -14.166 -15.299 -1.133 - Fe_triCl3 1.221e-15 1.224e-15 -14.913 -14.912 0.001 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 -Na 1.000e-02 - Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 - NaOH 9.365e-12 9.387e-12 -11.029 -11.027 0.001 -O(0) 5.466e-04 - O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 + H+ 6.954e-006 6.346e-006 -5.158 -5.197 -0.040 + OH- 1.754e-009 1.577e-009 -8.756 -8.802 -0.046 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Cl 1.020e-002 + Cl- 1.020e-002 9.171e-003 -1.991 -2.038 -0.046 + Fe_diCl+ 8.507e-007 7.664e-007 -6.070 -6.116 -0.045 + Fe_triCl+2 4.947e-011 3.258e-011 -10.306 -10.487 -0.181 + Fe_triCl2+ 1.482e-012 1.335e-012 -11.829 -11.875 -0.045 + Fe_triCl3 1.221e-015 1.224e-015 -14.913 -14.912 0.001 +Fe_di 9.276e-005 + Fe_di+2 9.191e-005 6.054e-005 -4.037 -4.218 -0.181 + Fe_diCl+ 8.507e-007 7.664e-007 -6.070 -6.116 -0.045 + Fe_diOH+ 3.347e-009 3.016e-009 -8.475 -8.521 -0.045 +Fe_tri 7.236e-006 + Fe_tri(OH)2+ 6.928e-006 6.241e-006 -5.159 -5.205 -0.045 + Fe_triOH+2 1.817e-007 1.196e-007 -6.741 -6.922 -0.181 + Fe_tri(OH)3 1.263e-007 1.266e-007 -6.898 -6.897 0.001 + Fe_tri+3 3.010e-010 1.176e-010 -9.521 -9.929 -0.408 + Fe_triCl+2 4.947e-011 3.258e-011 -10.306 -10.487 -0.181 + Fe_tri(OH)4- 2.020e-011 1.819e-011 -10.695 -10.740 -0.045 + Fe_tri2(OH)2+4 2.047e-012 3.853e-013 -11.689 -12.414 -0.725 + Fe_triCl2+ 1.482e-012 1.335e-012 -11.829 -11.875 -0.045 + Fe_tri3(OH)4+5 6.830e-015 5.024e-016 -14.166 -15.299 -1.133 + Fe_triCl3 1.221e-015 1.224e-015 -14.913 -14.912 0.001 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 +Na 1.000e-002 + Na+ 1.000e-002 9.019e-003 -2.000 -2.045 -0.045 + NaOH 9.365e-012 9.387e-012 -11.029 -11.027 0.001 +O(0) 5.466e-004 + O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- @@ -723,7 +734,7 @@ Kinetics 1. Kinetics defined in simulation 2. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -2.406e-06 1.000e+00 Fe_di -1 + Fe_di_ox -2.406e-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -731,16 +742,16 @@ Kinetics 1. Kinetics defined in simulation 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -6.017e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.020e-02 1.020e-02 - Fe_di 9.036e-05 9.036e-05 - Fe_tri 9.642e-06 9.642e-06 - Na 1.000e-02 1.000e-02 + Cl 1.020e-002 1.020e-002 + Fe_di 9.036e-005 9.036e-005 + Fe_tri 9.642e-006 9.642e-006 + Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- @@ -749,54 +760,54 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07 Specific Conductance (uS/cm, 25 oC) = 1202 Density (g/cm3) = 0.99748 Activity of water = 1.000 - Ionic strength = 1.029e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.873e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.029e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 9.873e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.905e-15 + Electrical balance (eq) = 6.865e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 - Total H = 1.110124e+02 - Total O = 5.550677e+01 + Total H = 1.110124e+002 + Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 9.220e-06 8.414e-06 -5.035 -5.075 -0.040 - OH- 1.323e-09 1.189e-09 -8.878 -8.925 -0.046 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Cl 1.020e-02 - Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 - Fe_diCl+ 8.287e-07 7.466e-07 -6.082 -6.127 -0.045 - Fe_triCl+2 1.154e-10 7.603e-11 -9.938 -10.119 -0.181 - Fe_triCl2+ 3.457e-12 3.115e-12 -11.461 -11.507 -0.045 - Fe_triCl3 2.850e-15 2.857e-15 -14.545 -14.544 0.001 -Fe_di 9.036e-05 - Fe_di+2 8.953e-05 5.897e-05 -4.048 -4.229 -0.181 - Fe_diCl+ 8.287e-07 7.466e-07 -6.082 -6.127 -0.045 - Fe_diOH+ 2.459e-09 2.216e-09 -8.609 -8.655 -0.045 -Fe_tri 9.642e-06 - Fe_tri(OH)2+ 9.195e-06 8.284e-06 -5.036 -5.082 -0.045 - Fe_triOH+2 3.197e-07 2.106e-07 -6.495 -6.677 -0.181 - Fe_tri(OH)3 1.265e-07 1.268e-07 -6.898 -6.897 0.001 - Fe_tri+3 7.023e-10 2.745e-10 -9.153 -9.561 -0.408 - Fe_triCl+2 1.154e-10 7.603e-11 -9.938 -10.119 -0.181 - Fe_tri(OH)4- 1.525e-11 1.374e-11 -10.817 -10.862 -0.045 - Fe_tri2(OH)2+4 6.340e-12 1.193e-12 -11.198 -11.923 -0.725 - Fe_triCl2+ 3.457e-12 3.115e-12 -11.461 -11.507 -0.045 - Fe_tri3(OH)4+5 2.807e-14 2.065e-15 -13.552 -14.685 -1.133 - Fe_triCl3 2.850e-15 2.857e-15 -14.545 -14.544 0.001 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 -Na 1.000e-02 - Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 - NaOH 7.063e-12 7.080e-12 -11.151 -11.150 0.001 -O(0) 5.466e-04 - O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 + H+ 9.220e-006 8.414e-006 -5.035 -5.075 -0.040 + OH- 1.323e-009 1.189e-009 -8.878 -8.925 -0.046 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Cl 1.020e-002 + Cl- 1.020e-002 9.172e-003 -1.991 -2.038 -0.046 + Fe_diCl+ 8.287e-007 7.466e-007 -6.082 -6.127 -0.045 + Fe_triCl+2 1.154e-010 7.603e-011 -9.938 -10.119 -0.181 + Fe_triCl2+ 3.457e-012 3.115e-012 -11.461 -11.507 -0.045 + Fe_triCl3 2.850e-015 2.857e-015 -14.545 -14.544 0.001 +Fe_di 9.036e-005 + Fe_di+2 8.953e-005 5.897e-005 -4.048 -4.229 -0.181 + Fe_diCl+ 8.287e-007 7.466e-007 -6.082 -6.127 -0.045 + Fe_diOH+ 2.459e-009 2.216e-009 -8.609 -8.655 -0.045 +Fe_tri 9.642e-006 + Fe_tri(OH)2+ 9.195e-006 8.284e-006 -5.036 -5.082 -0.045 + Fe_triOH+2 3.197e-007 2.106e-007 -6.495 -6.677 -0.181 + Fe_tri(OH)3 1.265e-007 1.268e-007 -6.898 -6.897 0.001 + Fe_tri+3 7.023e-010 2.745e-010 -9.153 -9.561 -0.408 + Fe_triCl+2 1.154e-010 7.603e-011 -9.938 -10.119 -0.181 + Fe_tri(OH)4- 1.525e-011 1.374e-011 -10.817 -10.862 -0.045 + Fe_tri2(OH)2+4 6.340e-012 1.193e-012 -11.198 -11.923 -0.725 + Fe_triCl2+ 3.457e-012 3.115e-012 -11.461 -11.507 -0.045 + Fe_tri3(OH)4+5 2.807e-014 2.065e-015 -13.552 -14.685 -1.133 + Fe_triCl3 2.850e-015 2.857e-015 -14.545 -14.544 0.001 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 +Na 1.000e-002 + Na+ 1.000e-002 9.020e-003 -2.000 -2.045 -0.045 + NaOH 7.063e-012 7.080e-012 -11.151 -11.150 0.001 +O(0) 5.466e-004 + O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- @@ -821,7 +832,7 @@ Kinetics 1. Kinetics defined in simulation 2. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -2.462e-06 1.000e+00 Fe_di -1 + Fe_di_ox -2.462e-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -829,16 +840,16 @@ Kinetics 1. Kinetics defined in simulation 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -6.156e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.020e-02 1.020e-02 - Fe_di 8.790e-05 8.790e-05 - Fe_tri 1.210e-05 1.210e-05 - Na 1.000e-02 1.000e-02 + Cl 1.020e-002 1.020e-002 + Fe_di 8.790e-005 8.790e-005 + Fe_tri 1.210e-005 1.210e-005 + Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- @@ -847,54 +858,54 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07 Specific Conductance (uS/cm, 25 oC) = 1202 Density (g/cm3) = 0.99748 Activity of water = 1.000 - Ionic strength = 1.029e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.233e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.029e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.233e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.904e-15 + Electrical balance (eq) = 6.867e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 - Total H = 1.110124e+02 - Total O = 5.550677e+01 + Total H = 1.110124e+002 + Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.150e-05 1.050e-05 -4.939 -4.979 -0.040 - OH- 1.061e-09 9.534e-10 -8.974 -9.021 -0.046 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Cl 1.020e-02 - Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 - Fe_diCl+ 8.062e-07 7.263e-07 -6.094 -6.139 -0.045 - Fe_triCl+2 2.242e-10 1.477e-10 -9.649 -9.831 -0.181 - Fe_triCl2+ 6.716e-12 6.050e-12 -11.173 -11.218 -0.045 - Fe_triCl3 5.536e-15 5.549e-15 -14.257 -14.256 0.001 -Fe_di 8.790e-05 - Fe_di+2 8.709e-05 5.737e-05 -4.060 -4.241 -0.181 - Fe_diCl+ 8.062e-07 7.263e-07 -6.094 -6.139 -0.045 - Fe_diOH+ 1.918e-09 1.728e-09 -8.717 -8.763 -0.045 -Fe_tri 1.210e-05 - Fe_tri(OH)2+ 1.148e-05 1.034e-05 -4.940 -4.985 -0.045 - Fe_triOH+2 4.978e-07 3.279e-07 -6.303 -6.484 -0.181 - Fe_tri(OH)3 1.266e-07 1.269e-07 -6.898 -6.897 0.001 - Fe_tri+3 1.364e-09 5.332e-10 -8.865 -9.273 -0.408 - Fe_triCl+2 2.242e-10 1.477e-10 -9.649 -9.831 -0.181 - Fe_tri2(OH)2+4 1.537e-11 2.894e-12 -10.813 -11.539 -0.725 - Fe_tri(OH)4- 1.223e-11 1.102e-11 -10.912 -10.958 -0.045 - Fe_triCl2+ 6.716e-12 6.050e-12 -11.173 -11.218 -0.045 - Fe_tri3(OH)4+5 8.494e-14 6.251e-15 -13.071 -14.204 -1.133 - Fe_triCl3 5.536e-15 5.549e-15 -14.257 -14.256 0.001 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 -Na 1.000e-02 - Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 - NaOH 5.662e-12 5.676e-12 -11.247 -11.246 0.001 -O(0) 5.466e-04 - O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 + H+ 1.150e-005 1.050e-005 -4.939 -4.979 -0.040 + OH- 1.061e-009 9.534e-010 -8.974 -9.021 -0.046 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Cl 1.020e-002 + Cl- 1.020e-002 9.172e-003 -1.991 -2.038 -0.046 + Fe_diCl+ 8.062e-007 7.263e-007 -6.094 -6.139 -0.045 + Fe_triCl+2 2.242e-010 1.477e-010 -9.649 -9.831 -0.181 + Fe_triCl2+ 6.716e-012 6.050e-012 -11.173 -11.218 -0.045 + Fe_triCl3 5.536e-015 5.549e-015 -14.257 -14.256 0.001 +Fe_di 8.790e-005 + Fe_di+2 8.709e-005 5.737e-005 -4.060 -4.241 -0.181 + Fe_diCl+ 8.062e-007 7.263e-007 -6.094 -6.139 -0.045 + Fe_diOH+ 1.918e-009 1.728e-009 -8.717 -8.763 -0.045 +Fe_tri 1.210e-005 + Fe_tri(OH)2+ 1.148e-005 1.034e-005 -4.940 -4.985 -0.045 + Fe_triOH+2 4.978e-007 3.279e-007 -6.303 -6.484 -0.181 + Fe_tri(OH)3 1.266e-007 1.269e-007 -6.898 -6.897 0.001 + Fe_tri+3 1.364e-009 5.332e-010 -8.865 -9.273 -0.408 + Fe_triCl+2 2.242e-010 1.477e-010 -9.649 -9.831 -0.181 + Fe_tri2(OH)2+4 1.537e-011 2.894e-012 -10.813 -11.539 -0.725 + Fe_tri(OH)4- 1.223e-011 1.102e-011 -10.912 -10.958 -0.045 + Fe_triCl2+ 6.716e-012 6.050e-012 -11.173 -11.218 -0.045 + Fe_tri3(OH)4+5 8.494e-014 6.251e-015 -13.071 -14.204 -1.133 + Fe_triCl3 5.536e-015 5.549e-015 -14.257 -14.256 0.001 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 +Na 1.000e-002 + Na+ 1.000e-002 9.020e-003 -2.000 -2.045 -0.045 + NaOH 5.662e-012 5.676e-012 -11.247 -11.246 0.001 +O(0) 5.466e-004 + O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- @@ -919,7 +930,7 @@ Kinetics 1. Kinetics defined in simulation 2. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -3.088e-06 1.000e+00 Fe_di -1 + Fe_di_ox -3.088e-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -927,16 +938,16 @@ Kinetics 1. Kinetics defined in simulation 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -7.722e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.020e-02 1.020e-02 - Fe_di 8.481e-05 8.481e-05 - Fe_tri 1.519e-05 1.519e-05 - Na 1.000e-02 1.000e-02 + Cl 1.020e-002 1.020e-002 + Fe_di 8.481e-005 8.481e-005 + Fe_tri 1.519e-005 1.519e-005 + Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- @@ -945,54 +956,54 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07 Specific Conductance (uS/cm, 25 oC) = 1203 Density (g/cm3) = 0.99748 Activity of water = 1.000 - Ionic strength = 1.028e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.542e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.028e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.542e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.899e-15 + Electrical balance (eq) = 6.885e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 - Total H = 1.110124e+02 - Total O = 5.550677e+01 + Total H = 1.110124e+002 + Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.431e-05 1.306e-05 -4.844 -4.884 -0.040 - OH- 8.523e-10 7.662e-10 -9.069 -9.116 -0.046 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 -Cl 1.020e-02 - Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 - Fe_diCl+ 7.779e-07 7.008e-07 -6.109 -6.154 -0.045 - Fe_triCl+2 4.323e-10 2.848e-10 -9.364 -9.546 -0.181 - Fe_triCl2+ 1.295e-11 1.167e-11 -10.888 -10.933 -0.045 - Fe_triCl3 1.068e-14 1.070e-14 -13.972 -13.971 0.001 -Fe_di 8.481e-05 - Fe_di+2 8.403e-05 5.535e-05 -4.076 -4.257 -0.181 - Fe_diCl+ 7.779e-07 7.008e-07 -6.109 -6.154 -0.045 - Fe_diOH+ 1.487e-09 1.340e-09 -8.828 -8.873 -0.045 -Fe_tri 1.519e-05 - Fe_tri(OH)2+ 1.429e-05 1.288e-05 -4.845 -4.890 -0.045 - Fe_triOH+2 7.712e-07 5.080e-07 -6.113 -6.294 -0.181 - Fe_tri(OH)3 1.266e-07 1.269e-07 -6.897 -6.896 0.001 - Fe_tri+3 2.630e-09 1.028e-09 -8.580 -8.988 -0.408 - Fe_triCl+2 4.323e-10 2.848e-10 -9.364 -9.546 -0.181 - Fe_tri2(OH)2+4 3.689e-11 6.947e-12 -10.433 -11.158 -0.725 - Fe_triCl2+ 1.295e-11 1.167e-11 -10.888 -10.933 -0.045 - Fe_tri(OH)4- 9.835e-12 8.861e-12 -11.007 -11.053 -0.045 - Fe_tri3(OH)4+5 2.539e-13 1.869e-14 -12.595 -13.728 -1.133 - Fe_triCl3 1.068e-14 1.070e-14 -13.972 -13.971 0.001 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 -Na 1.000e-02 - Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 - NaOH 4.550e-12 4.561e-12 -11.342 -11.341 0.001 -O(0) 5.466e-04 - O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 + H+ 1.431e-005 1.306e-005 -4.844 -4.884 -0.040 + OH- 8.523e-010 7.662e-010 -9.069 -9.116 -0.046 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 +Cl 1.020e-002 + Cl- 1.020e-002 9.172e-003 -1.991 -2.038 -0.046 + Fe_diCl+ 7.779e-007 7.008e-007 -6.109 -6.154 -0.045 + Fe_triCl+2 4.323e-010 2.848e-010 -9.364 -9.546 -0.181 + Fe_triCl2+ 1.295e-011 1.167e-011 -10.888 -10.933 -0.045 + Fe_triCl3 1.068e-014 1.070e-014 -13.972 -13.971 0.001 +Fe_di 8.481e-005 + Fe_di+2 8.403e-005 5.535e-005 -4.076 -4.257 -0.181 + Fe_diCl+ 7.779e-007 7.008e-007 -6.109 -6.154 -0.045 + Fe_diOH+ 1.487e-009 1.340e-009 -8.828 -8.873 -0.045 +Fe_tri 1.519e-005 + Fe_tri(OH)2+ 1.429e-005 1.288e-005 -4.845 -4.890 -0.045 + Fe_triOH+2 7.712e-007 5.080e-007 -6.113 -6.294 -0.181 + Fe_tri(OH)3 1.266e-007 1.269e-007 -6.897 -6.896 0.001 + Fe_tri+3 2.630e-009 1.028e-009 -8.580 -8.988 -0.408 + Fe_triCl+2 4.323e-010 2.848e-010 -9.364 -9.546 -0.181 + Fe_tri2(OH)2+4 3.689e-011 6.947e-012 -10.433 -11.158 -0.725 + Fe_triCl2+ 1.295e-011 1.167e-011 -10.888 -10.933 -0.045 + Fe_tri(OH)4- 9.835e-012 8.861e-012 -11.007 -11.053 -0.045 + Fe_tri3(OH)4+5 2.539e-013 1.869e-014 -12.595 -13.728 -1.133 + Fe_triCl3 1.068e-014 1.070e-014 -13.972 -13.971 0.001 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 +Na 1.000e-002 + Na+ 1.000e-002 9.020e-003 -2.000 -2.045 -0.045 + NaOH 4.550e-012 4.561e-012 -11.342 -11.341 0.001 +O(0) 5.466e-004 + O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- @@ -1017,7 +1028,7 @@ Kinetics 1. Kinetics defined in simulation 2. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -2.157e-06 1.000e+00 Fe_di -1 + Fe_di_ox -2.157e-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -1025,16 +1036,16 @@ Kinetics 1. Kinetics defined in simulation 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -5.394e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.020e-02 1.020e-02 - Fe_di 8.265e-05 8.265e-05 - Fe_tri 1.735e-05 1.735e-05 - Na 1.000e-02 1.000e-02 + Cl 1.020e-002 1.020e-002 + Fe_di 8.265e-005 8.265e-005 + Fe_tri 1.735e-005 1.735e-005 + Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- @@ -1043,54 +1054,54 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07 Specific Conductance (uS/cm, 25 oC) = 1204 Density (g/cm3) = 0.99748 Activity of water = 1.000 - Ionic strength = 1.028e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.758e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.028e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.758e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 5.286e-14 + Electrical balance (eq) = 5.284e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 - Total H = 1.110124e+02 - Total O = 5.550677e+01 + Total H = 1.110124e+002 + Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.624e-05 1.482e-05 -4.789 -4.829 -0.040 - OH- 7.509e-10 6.751e-10 -9.124 -9.171 -0.046 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Cl 1.020e-02 - Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 - Fe_diCl+ 7.581e-07 6.830e-07 -6.120 -6.166 -0.045 - Fe_triCl+2 6.322e-10 4.164e-10 -9.199 -9.380 -0.181 - Fe_triCl2+ 1.894e-11 1.706e-11 -10.723 -10.768 -0.045 - Fe_triCl3 1.561e-14 1.565e-14 -13.807 -13.806 0.001 -Fe_di 8.265e-05 - Fe_di+2 8.189e-05 5.395e-05 -4.087 -4.268 -0.181 - Fe_diCl+ 7.581e-07 6.830e-07 -6.120 -6.166 -0.045 - Fe_diOH+ 1.277e-09 1.150e-09 -8.894 -8.939 -0.045 -Fe_tri 1.735e-05 - Fe_tri(OH)2+ 1.622e-05 1.462e-05 -4.790 -4.835 -0.045 - Fe_triOH+2 9.937e-07 6.546e-07 -6.003 -6.184 -0.181 - Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 - Fe_tri+3 3.845e-09 1.503e-09 -8.415 -8.823 -0.408 - Fe_triCl+2 6.322e-10 4.164e-10 -9.199 -9.380 -0.181 - Fe_tri2(OH)2+4 6.124e-11 1.153e-11 -10.213 -10.938 -0.725 - Fe_triCl2+ 1.894e-11 1.706e-11 -10.723 -10.768 -0.045 - Fe_tri(OH)4- 8.668e-12 7.809e-12 -11.062 -11.107 -0.045 - Fe_tri3(OH)4+5 4.783e-13 3.522e-14 -12.320 -13.453 -1.133 - Fe_triCl3 1.561e-14 1.565e-14 -13.807 -13.806 0.001 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 -Na 1.000e-02 - Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 - NaOH 4.009e-12 4.019e-12 -11.397 -11.396 0.001 -O(0) 5.466e-04 - O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 + H+ 1.624e-005 1.482e-005 -4.789 -4.829 -0.040 + OH- 7.509e-010 6.751e-010 -9.124 -9.171 -0.046 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Cl 1.020e-002 + Cl- 1.020e-002 9.172e-003 -1.991 -2.038 -0.046 + Fe_diCl+ 7.581e-007 6.830e-007 -6.120 -6.166 -0.045 + Fe_triCl+2 6.322e-010 4.164e-010 -9.199 -9.380 -0.181 + Fe_triCl2+ 1.894e-011 1.706e-011 -10.723 -10.768 -0.045 + Fe_triCl3 1.561e-014 1.565e-014 -13.807 -13.806 0.001 +Fe_di 8.265e-005 + Fe_di+2 8.189e-005 5.395e-005 -4.087 -4.268 -0.181 + Fe_diCl+ 7.581e-007 6.830e-007 -6.120 -6.166 -0.045 + Fe_diOH+ 1.277e-009 1.150e-009 -8.894 -8.939 -0.045 +Fe_tri 1.735e-005 + Fe_tri(OH)2+ 1.622e-005 1.462e-005 -4.790 -4.835 -0.045 + Fe_triOH+2 9.937e-007 6.546e-007 -6.003 -6.184 -0.181 + Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 + Fe_tri+3 3.845e-009 1.503e-009 -8.415 -8.823 -0.408 + Fe_triCl+2 6.322e-010 4.164e-010 -9.199 -9.380 -0.181 + Fe_tri2(OH)2+4 6.124e-011 1.153e-011 -10.213 -10.938 -0.725 + Fe_triCl2+ 1.894e-011 1.706e-011 -10.723 -10.768 -0.045 + Fe_tri(OH)4- 8.668e-012 7.809e-012 -11.062 -11.107 -0.045 + Fe_tri3(OH)4+5 4.783e-013 3.522e-014 -12.320 -13.453 -1.133 + Fe_triCl3 1.561e-014 1.565e-014 -13.807 -13.806 0.001 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 +Na 1.000e-002 + Na+ 1.000e-002 9.020e-003 -2.000 -2.045 -0.045 + NaOH 4.009e-012 4.019e-012 -11.397 -11.396 0.001 +O(0) 5.466e-004 + O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- @@ -1115,7 +1126,7 @@ Kinetics 1. Kinetics defined in simulation 2. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.711e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.711e-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -1123,16 +1134,16 @@ Kinetics 1. Kinetics defined in simulation 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.279e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.020e-02 1.020e-02 - Fe_di 8.094e-05 8.094e-05 - Fe_tri 1.906e-05 1.906e-05 - Na 1.000e-02 1.000e-02 + Cl 1.020e-002 1.020e-002 + Fe_di 8.094e-005 8.094e-005 + Fe_tri 1.906e-005 1.906e-005 + Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- @@ -1141,54 +1152,54 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07 Specific Conductance (uS/cm, 25 oC) = 1205 Density (g/cm3) = 0.99748 Activity of water = 1.000 - Ionic strength = 1.028e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.929e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.028e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.929e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 5.594e-14 + Electrical balance (eq) = 5.593e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 - Total H = 1.110124e+02 - Total O = 5.550677e+01 + Total H = 1.110124e+002 + Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.776e-05 1.621e-05 -4.751 -4.790 -0.040 - OH- 6.869e-10 6.175e-10 -9.163 -9.209 -0.046 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Cl 1.020e-02 - Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 - Fe_diCl+ 7.425e-07 6.689e-07 -6.129 -6.175 -0.045 - Fe_triCl+2 8.261e-10 5.442e-10 -9.083 -9.264 -0.181 - Fe_triCl2+ 2.475e-11 2.230e-11 -10.606 -10.652 -0.045 - Fe_triCl3 2.040e-14 2.045e-14 -13.690 -13.689 0.001 -Fe_di 8.094e-05 - Fe_di+2 8.020e-05 5.283e-05 -4.096 -4.277 -0.181 - Fe_diCl+ 7.425e-07 6.689e-07 -6.129 -6.175 -0.045 - Fe_diOH+ 1.144e-09 1.031e-09 -8.942 -8.987 -0.045 -Fe_tri 1.906e-05 - Fe_tri(OH)2+ 1.774e-05 1.598e-05 -4.751 -4.796 -0.045 - Fe_triOH+2 1.188e-06 7.825e-07 -5.925 -6.107 -0.181 - Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 - Fe_tri+3 5.025e-09 1.965e-09 -8.299 -8.707 -0.408 - Fe_triCl+2 8.261e-10 5.442e-10 -9.083 -9.264 -0.181 - Fe_tri2(OH)2+4 8.749e-11 1.648e-11 -10.058 -10.783 -0.725 - Fe_triCl2+ 2.475e-11 2.230e-11 -10.606 -10.652 -0.045 - Fe_tri(OH)4- 7.930e-12 7.145e-12 -11.101 -11.146 -0.045 - Fe_tri3(OH)4+5 7.472e-13 5.503e-14 -12.127 -13.259 -1.133 - Fe_triCl3 2.040e-14 2.045e-14 -13.690 -13.689 0.001 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 -Na 1.000e-02 - Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 - NaOH 3.667e-12 3.676e-12 -11.436 -11.435 0.001 -O(0) 5.466e-04 - O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 + H+ 1.776e-005 1.621e-005 -4.751 -4.790 -0.040 + OH- 6.869e-010 6.175e-010 -9.163 -9.209 -0.046 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Cl 1.020e-002 + Cl- 1.020e-002 9.172e-003 -1.991 -2.038 -0.046 + Fe_diCl+ 7.425e-007 6.689e-007 -6.129 -6.175 -0.045 + Fe_triCl+2 8.261e-010 5.442e-010 -9.083 -9.264 -0.181 + Fe_triCl2+ 2.475e-011 2.230e-011 -10.606 -10.652 -0.045 + Fe_triCl3 2.040e-014 2.045e-014 -13.690 -13.689 0.001 +Fe_di 8.094e-005 + Fe_di+2 8.020e-005 5.283e-005 -4.096 -4.277 -0.181 + Fe_diCl+ 7.425e-007 6.689e-007 -6.129 -6.175 -0.045 + Fe_diOH+ 1.144e-009 1.031e-009 -8.942 -8.987 -0.045 +Fe_tri 1.906e-005 + Fe_tri(OH)2+ 1.774e-005 1.598e-005 -4.751 -4.796 -0.045 + Fe_triOH+2 1.188e-006 7.825e-007 -5.925 -6.107 -0.181 + Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 + Fe_tri+3 5.025e-009 1.965e-009 -8.299 -8.707 -0.408 + Fe_triCl+2 8.261e-010 5.442e-010 -9.083 -9.264 -0.181 + Fe_tri2(OH)2+4 8.749e-011 1.648e-011 -10.058 -10.783 -0.725 + Fe_triCl2+ 2.475e-011 2.230e-011 -10.606 -10.652 -0.045 + Fe_tri(OH)4- 7.930e-012 7.145e-012 -11.101 -11.146 -0.045 + Fe_tri3(OH)4+5 7.472e-013 5.503e-014 -12.127 -13.259 -1.133 + Fe_triCl3 2.040e-014 2.045e-014 -13.690 -13.689 0.001 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 +Na 1.000e-002 + Na+ 1.000e-002 9.020e-003 -2.000 -2.045 -0.045 + NaOH 3.667e-012 3.676e-012 -11.436 -11.435 0.001 +O(0) 5.466e-004 + O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- @@ -1213,7 +1224,7 @@ Kinetics 1. Kinetics defined in simulation 2. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.441e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.441e-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -1221,16 +1232,16 @@ Kinetics 1. Kinetics defined in simulation 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -3.603e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.020e-02 1.020e-02 - Fe_di 7.950e-05 7.950e-05 - Fe_tri 2.050e-05 2.050e-05 - Na 1.000e-02 1.000e-02 + Cl 1.020e-002 1.020e-002 + Fe_di 7.950e-005 7.950e-005 + Fe_tri 2.050e-005 2.050e-005 + Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- @@ -1239,54 +1250,54 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07 Specific Conductance (uS/cm, 25 oC) = 1205 Density (g/cm3) = 0.99748 Activity of water = 1.000 - Ionic strength = 1.028e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.073e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 + Ionic strength = 1.028e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.073e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 - Electrical balance (eq) = 5.637e-14 + Electrical balance (eq) = 5.636e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 - Total H = 1.110124e+02 - Total O = 5.550677e+01 + Total H = 1.110124e+002 + Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.902e-05 1.736e-05 -4.721 -4.760 -0.040 - OH- 6.413e-10 5.765e-10 -9.193 -9.239 -0.046 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -Cl 1.020e-02 - Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 - Fe_diCl+ 7.293e-07 6.570e-07 -6.137 -6.182 -0.045 - Fe_triCl+2 1.015e-09 6.689e-10 -8.993 -9.175 -0.181 - Fe_triCl2+ 3.042e-11 2.740e-11 -10.517 -10.562 -0.045 - Fe_triCl3 2.508e-14 2.513e-14 -13.601 -13.600 0.001 -Fe_di 7.950e-05 - Fe_di+2 7.877e-05 5.189e-05 -4.104 -4.285 -0.181 - Fe_diCl+ 7.293e-07 6.570e-07 -6.137 -6.182 -0.045 - Fe_diOH+ 1.049e-09 9.450e-10 -8.979 -9.025 -0.045 -Fe_tri 2.050e-05 - Fe_tri(OH)2+ 1.900e-05 1.712e-05 -4.721 -4.766 -0.045 - Fe_triOH+2 1.363e-06 8.979e-07 -5.866 -6.047 -0.181 - Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 - Fe_tri+3 6.176e-09 2.415e-09 -8.209 -8.617 -0.408 - Fe_triCl+2 1.015e-09 6.689e-10 -8.993 -9.175 -0.181 - Fe_tri2(OH)2+4 1.152e-10 2.170e-11 -9.939 -10.664 -0.725 - Fe_triCl2+ 3.042e-11 2.740e-11 -10.517 -10.562 -0.045 - Fe_tri(OH)4- 7.405e-12 6.671e-12 -11.130 -11.176 -0.045 - Fe_tri3(OH)4+5 1.054e-12 7.762e-14 -11.977 -13.110 -1.133 - Fe_triCl3 2.508e-14 2.513e-14 -13.601 -13.600 0.001 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 -Na 1.000e-02 - Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 - NaOH 3.424e-12 3.432e-12 -11.465 -11.464 0.001 -O(0) 5.466e-04 - O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 + H+ 1.902e-005 1.736e-005 -4.721 -4.760 -0.040 + OH- 6.413e-010 5.765e-010 -9.193 -9.239 -0.046 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 +Cl 1.020e-002 + Cl- 1.020e-002 9.172e-003 -1.991 -2.038 -0.046 + Fe_diCl+ 7.293e-007 6.570e-007 -6.137 -6.182 -0.045 + Fe_triCl+2 1.015e-009 6.689e-010 -8.993 -9.175 -0.181 + Fe_triCl2+ 3.042e-011 2.740e-011 -10.517 -10.562 -0.045 + Fe_triCl3 2.508e-014 2.513e-014 -13.601 -13.600 0.001 +Fe_di 7.950e-005 + Fe_di+2 7.877e-005 5.189e-005 -4.104 -4.285 -0.181 + Fe_diCl+ 7.293e-007 6.570e-007 -6.137 -6.182 -0.045 + Fe_diOH+ 1.049e-009 9.450e-010 -8.979 -9.025 -0.045 +Fe_tri 2.050e-005 + Fe_tri(OH)2+ 1.900e-005 1.712e-005 -4.721 -4.766 -0.045 + Fe_triOH+2 1.363e-006 8.979e-007 -5.866 -6.047 -0.181 + Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 + Fe_tri+3 6.176e-009 2.415e-009 -8.209 -8.617 -0.408 + Fe_triCl+2 1.015e-009 6.689e-010 -8.993 -9.175 -0.181 + Fe_tri2(OH)2+4 1.152e-010 2.170e-011 -9.939 -10.664 -0.725 + Fe_triCl2+ 3.042e-011 2.740e-011 -10.517 -10.562 -0.045 + Fe_tri(OH)4- 7.405e-012 6.671e-012 -11.130 -11.176 -0.045 + Fe_tri3(OH)4+5 1.054e-012 7.762e-014 -11.977 -13.110 -1.133 + Fe_triCl3 2.508e-014 2.513e-014 -13.601 -13.600 0.001 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 +Na 1.000e-002 + Na+ 1.000e-002 9.020e-003 -2.000 -2.045 -0.045 + NaOH 3.424e-012 3.432e-012 -11.465 -11.464 0.001 +O(0) 5.466e-004 + O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- diff --git a/ex9.sel b/ex9.sel index 98dc3b1e..8ebfadce 100644 --- a/ex9.sel +++ b/ex9.sel @@ -1,13 +1,13 @@ Days Fe(2) Fe(3) pH si_goethite - 0.0000e+00 1.0000e+02 0.0000e+00 7.0000e+00 -9.9990e+01 - 1.1574e-03 9.8942e+01 1.0578e+00 6.0476e+00 6.6424e+00 - 5.7870e-03 9.8206e+01 1.7942e+00 5.8097e+00 6.6543e+00 - 4.1667e-02 9.6592e+01 3.4082e+00 5.5247e+00 6.6602e+00 - 1.6667e-01 9.4639e+01 5.3610e+00 5.3268e+00 6.6620e+00 - 4.1667e-01 9.2764e+01 7.2360e+00 5.1975e+00 6.6627e+00 - 1.0000e+00 9.0358e+01 9.6422e+00 5.0750e+00 6.6632e+00 - 2.0000e+00 8.7896e+01 1.2104e+01 4.9790e+00 6.6635e+00 - 4.0000e+00 8.4808e+01 1.5192e+01 4.8840e+00 6.6638e+00 - 6.0000e+00 8.2651e+01 1.7349e+01 4.8290e+00 6.6639e+00 - 8.0000e+00 8.0939e+01 1.9061e+01 4.7903e+00 6.6640e+00 - 1.0000e+01 7.9498e+01 2.0502e+01 4.7605e+00 6.6640e+00 + 0.0000e+000 1.0000e+002 0.0000e+000 7.0000e+000 -9.9990e+001 + 1.1574e-003 9.8942e+001 1.0578e+000 6.0476e+000 6.6424e+000 + 5.7870e-003 9.8206e+001 1.7942e+000 5.8097e+000 6.6543e+000 + 4.1667e-002 9.6592e+001 3.4082e+000 5.5247e+000 6.6602e+000 + 1.6667e-001 9.4639e+001 5.3610e+000 5.3268e+000 6.6620e+000 + 4.1667e-001 9.2764e+001 7.2360e+000 5.1975e+000 6.6627e+000 + 1.0000e+000 9.0358e+001 9.6422e+000 5.0750e+000 6.6632e+000 + 2.0000e+000 8.7896e+001 1.2104e+001 4.9790e+000 6.6635e+000 + 4.0000e+000 8.4808e+001 1.5192e+001 4.8840e+000 6.6638e+000 + 6.0000e+000 8.2651e+001 1.7349e+001 4.8290e+000 6.6639e+000 + 8.0000e+000 8.0939e+001 1.9061e+001 4.7903e+000 6.6640e+000 + 1.0000e+001 7.9498e+001 2.0502e+001 4.7605e+000 6.6640e+000 diff --git a/radial b/radial new file mode 100644 index 00000000..fcae0298 --- /dev/null +++ b/radial @@ -0,0 +1,250 @@ + + +PRINT ; -reset false; -echo_input true; -user_print true +# filter cells at tracer-in side... +SOLUTION 4; -water 1.3963e-003 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 + + +# cells in Opalinus Clay... +SOLUTION 5; -water 7.7322e-005 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 5; -equil 5; + Su_ 5.0965e-004 5.2840e+005 6.6087e-004 + Su_ii 7.4371e-006 + Su_fes 6.9841e-007 + -Donnan 1.6711e-009 +EXCHANGE 5; -equil 5; + X 6.2290e-004 + +SOLUTION 6; -water 9.5113e-005 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 6; -equil 6; + Su_ 6.2692e-004 5.2840e+005 8.1293e-004 + Su_ii 9.1484e-006 + Su_fes 8.5911e-007 + -Donnan 1.6711e-009 +EXCHANGE 6; -equil 6; + X 7.6624e-004 + +SOLUTION 7; -water 1.1291e-004 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 7; -equil 7; + Su_ 7.4419e-004 5.2840e+005 9.6500e-004 + Su_ii 1.0860e-005 + Su_fes 1.0198e-006 + -Donnan 1.6711e-009 +EXCHANGE 7; -equil 7; + X 9.0957e-004 + +SOLUTION 8; -water 1.3070e-004 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 8; -equil 8; + Su_ 8.6146e-004 5.2840e+005 1.1171e-003 + Su_ii 1.2571e-005 + Su_fes 1.1805e-006 + -Donnan 1.6711e-009 +EXCHANGE 8; -equil 8; + X 1.0529e-003 + +SOLUTION 9; -water 1.4849e-004 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 9; -equil 9; + Su_ 9.7873e-004 5.2840e+005 1.2691e-003 + Su_ii 1.4282e-005 + Su_fes 1.3412e-006 + -Donnan 1.6711e-009 +EXCHANGE 9; -equil 9; + X 1.1962e-003 + +SOLUTION 10; -water 1.6628e-004 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 10; -equil 10; + Su_ 1.0960e-003 5.2840e+005 1.4212e-003 + Su_ii 1.5994e-005 + Su_fes 1.5019e-006 + -Donnan 1.6711e-009 +EXCHANGE 10; -equil 10; + X 1.3396e-003 + +SOLUTION 11; -water 1.8407e-004 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 11; -equil 11; + Su_ 1.2133e-003 5.2840e+005 1.5733e-003 + Su_ii 1.7705e-005 + Su_fes 1.6626e-006 + -Donnan 1.6711e-009 +EXCHANGE 11; -equil 11; + X 1.4829e-003 + +SOLUTION 12; -water 2.0186e-004 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 12; -equil 12; + Su_ 1.3305e-003 5.2840e+005 1.7253e-003 + Su_ii 1.9416e-005 + Su_fes 1.8233e-006 + -Donnan 1.6711e-009 +EXCHANGE 12; -equil 12; + X 1.6262e-003 + +SOLUTION 13; -water 2.1966e-004 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 13; -equil 13; + Su_ 1.4478e-003 5.2840e+005 1.8774e-003 + Su_ii 2.1127e-005 + Su_fes 1.9840e-006 + -Donnan 1.6711e-009 +EXCHANGE 13; -equil 13; + X 1.7696e-003 + +SOLUTION 14; -water 2.3745e-004 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 14; -equil 14; + Su_ 1.5651e-003 5.2840e+005 2.0295e-003 + Su_ii 2.2839e-005 + Su_fes 2.1448e-006 + -Donnan 1.6711e-009 +EXCHANGE 14; -equil 14; + X 1.9129e-003 + +SOLUTION 15; -water 2.5524e-004 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 15; -equil 15; + Su_ 1.6824e-003 5.2840e+005 2.1815e-003 + Su_ii 2.4550e-005 + Su_fes 2.3055e-006 + -Donnan 1.6711e-009 +EXCHANGE 15; -equil 15; + X 2.0562e-003 + + +# tracer-out filter cells... +SOLUTION 16; -water 5.0266e-003 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 + +# outside solution... +SOLUTION 17; -water 2.0000e-001 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +END + +PHASES + A_Hto + Hto = Hto; log_k -15 + A_Na_tr + Na_trCl = Na_tr+ + Cl-; log_k -14 + A_Cl_tr + NaCl_tr = Na+ + Cl_tr-; log_k -14 + A_Cs + CsCl = Cs+ + Cl-; log_k -13 +EQUILIBRIUM_PHASES 17; +A_Hto 0 0 +END + +# mixing factors... +MIX 3; 4 6.6932e-004 +MIX 4; 5 1.9640e-004 +MIX 5; 6 1.5725e-004 +MIX 6; 7 1.8971e-004 +MIX 7; 8 2.2216e-004 +MIX 8; 9 2.5461e-004 +MIX 9; 10 2.8706e-004 +MIX 10; 11 3.1951e-004 +MIX 11; 12 3.5196e-004 +MIX 12; 13 3.8441e-004 +MIX 13; 14 4.1686e-004 +MIX 14; 15 4.4931e-004 +MIX 15; 16 7.7653e-004 +MIX 16; 17 4.2533e-003 +END +TRANSPORT + -warnings true + -shifts 1120 + -flow diff; -cells 1; -bcon 1 2; -stag 15 + -time 1.5429e+003 + -multi_D true 2.5000e-009 1.5900e-001 0.0 9.9000e-001 + -interlayer_D false 0.04 0.0 750 + -punch_fr 14; -punch_c 17 +USER_GRAPH 1 Example 21 + + -chart_title " Hto Diffusion to Outer Cell" + -plot_csv_file Hto_rad.csv + -axis_scale x_axis 0 20 + -axis_titles "TIME, IN DAYS" "FLUX, IN 1e-15 MOL/M2/S" "ACCUMULATED MASS, IN 1e-11 MOL" + -plot_concentration_vs time + 10 days = total_time / (3600 * 24) + 20 IF INSTR("Hto", "C") THEN mm = 1 ELSE mm = 1e-3 + 30 s1 = 1.0000e+015 * mm + 40 s2 = 1e+011 * mm + 50 a = equi("A_Hto") * s2 + 60 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1) + 70 dt = get(1) + 80 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) * s1 / s2 / dt / 8.2988e-003, color = Green, symbol = None + 90 put(a, 2) + 100 plot_xy days, equi("A_Hto") * s2, y_axis = 2, color = Red, symbol = None +END +TRANSPORT + -shifts 0 + -punch_fr 2; -punch_c 3-17 +USER_GRAPH 1; -detach +USER_GRAPH 5 Example 21 + + -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" + -axis_scale x_axis 0 2.2220e+001 + -axis_scale y_axis 0 1.2000e-006 + -axis_scale sy_axis 0 1.2000e-006 + -axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY" + -headings Hto_free Hto_tot + -plot_concentration_vs x + -initial_solutions true + 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14) + 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60 + 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-003 + 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-003 + 50 GOTO 200 + 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-003 + 0.5 * 1.7109e-003 + 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-003 ELSE GOTO 90 + 80 GOTO 200 + 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-003 + 0.5 * 1.6000e-003 + 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-003 + 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-003 + 200 y1 = TOT("Hto") + 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus + 220 IF cell_no = 3 THEN put(y1, 15) + 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400 + 240 y2 = SYS("Hto") / (tot("water") + edl("water")) + 250 REM y2 = y2 / 1.4281e+001# conc / kg solid + 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2 + 270 IF (cell_no > 6) THEN GOTO 400 + 280 IF 1 THEN plot_xy 1.8000e+000, get(15), color = Black, symbol = None + 290 IF 1 THEN plot_xy 2.0620e+001, get(15), color = Black, symbol = None + 300 put(0, 15) + 400 put(xval, 14) +END