mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
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New project phreeqcpp
has test files only now. Will copy cpp branch here as src Phreeqc src will be subdirectory of src, like phast git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@784 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
commit
faed814e2f
98
Makefile
Normal file
98
Makefile
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@ -0,0 +1,98 @@
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INPUT=../examples
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PHREEQCDAT=../database/phreeqc.dat
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WATEQ4FDAT=../database/wateq4f.dat
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PHREEQC=../bin/phreeqc
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all: ex1.out ex2.out ex3.out ex4.out ex5.out ex6.out ex7.out ex8.out ex9.out \
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ex10.out ex11.out ex12.out ex12a.out ex13a.out ex13b.out ex13c.out ex14.out \
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ex15.out ex16.out ex17.out ex18.out
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ex1.out: $(INPUT)/ex1 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex1 ex1.out $(PHREEQCDAT)
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mv phreeqc.log ex1.log
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ex2.out: $(INPUT)/ex2 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex2 ex2.out $(PHREEQCDAT)
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mv phreeqc.log ex2.log
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ex3.out: $(INPUT)/ex3 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex3 ex3.out $(PHREEQCDAT)
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mv phreeqc.log ex3.log
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ex4.out: $(INPUT)/ex4 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex4 ex4.out $(PHREEQCDAT)
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mv phreeqc.log ex4.log
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ex5.out: $(INPUT)/ex5 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex5 ex5.out $(PHREEQCDAT)
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mv phreeqc.log ex5.log
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ex6.out: $(INPUT)/ex6 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex6 ex6.out $(PHREEQCDAT)
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mv phreeqc.log ex6.log
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ex7.out: $(INPUT)/ex7 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex7 ex7.out $(PHREEQCDAT)
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mv phreeqc.log ex7.log
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ex8.out: $(INPUT)/ex8 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex8 ex8.out $(PHREEQCDAT)
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mv phreeqc.log ex8.log
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ex9.out: $(INPUT)/ex9 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex9 ex9.out $(PHREEQCDAT)
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mv phreeqc.log ex9.log
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ex10.out: $(INPUT)/ex10 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex10 ex10.out $(PHREEQCDAT)
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mv phreeqc.log ex10.log
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ex11.out: $(INPUT)/ex11 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex11 ex11.out $(PHREEQCDAT)
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mv phreeqc.log ex11.log
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ex12.out: $(INPUT)/ex12 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex12 ex12.out $(PHREEQCDAT)
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mv phreeqc.log ex12.log
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ex12a.out: $(INPUT)/ex12a $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex12a ex12a.out $(PHREEQCDAT)
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mv phreeqc.log ex12a.log
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ex13a.out: $(INPUT)/ex13a $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex13a ex13a.out $(PHREEQCDAT)
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mv phreeqc.log ex13a.log
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ex13b.out: $(INPUT)/ex13b $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex13b ex13b.out $(PHREEQCDAT)
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mv phreeqc.log ex13b.log
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ex13c.out: $(INPUT)/ex13c $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex13c ex13c.out $(PHREEQCDAT)
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mv phreeqc.log ex13c.log
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ex14.out: $(INPUT)/ex14 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex14 ex14.out $(WATEQ4FDAT)
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mv phreeqc.log ex14.log
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ex15.out: $(INPUT)/ex15 $(PHREEQC) $(INPUT)/ex15.dat
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$(PHREEQC) $(INPUT)/ex15 ex15.out $(INPUT)/ex15.dat
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mv phreeqc.log ex15.log
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ex16.out: $(INPUT)/ex16 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex16 ex16.out $(PHREEQCDAT)
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mv phreeqc.log ex16.log
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ex17.out: $(INPUT)/ex17 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex17 ex17.out $(PHREEQCDAT)
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mv phreeqc.log ex17.log
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ex18.out: $(INPUT)/ex18 $(PHREEQC) $(PHREEQCDAT)
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$(PHREEQC) $(INPUT)/ex18 ex18.out $(PHREEQCDAT)
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mv phreeqc.log ex18.log
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diff:
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svn diff .
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clean:
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rm -f *.out *.log *.sel
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71
ex1
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71
ex1
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@ -0,0 +1,71 @@
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TITLE Example 1.--Add uranium and speciate seawater.
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SOLUTION 1 SEAWATER FROM NORDSTROM ET AL. (1979)
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units ppm
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pH 8.22
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pe 8.451
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density 1.023
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temp 25.0
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redox O(0)/O(-2)
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Ca 412.3
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Mg 1291.8
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Na 10768.0
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K 399.1
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Fe 0.002
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Mn 0.0002 pe
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Si 4.28
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Cl 19353.0
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Alkalinity 141.682 as HCO3
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S(6) 2712.0
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N(5) 0.29 gfw 62.0
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N(-3) 0.03 as NH4
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U 3.3 ppb N(5)/N(-3)
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O(0) 1.0 O2(g) -0.7
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SOLUTION_MASTER_SPECIES
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U U+4 0.0 238.0290 238.0290
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U(4) U+4 0.0 238.0290
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U(5) UO2+ 0.0 238.0290
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U(6) UO2+2 0.0 238.0290
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SOLUTION_SPECIES
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#primary master species for U
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#is also secondary master species for U(4)
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U+4 = U+4
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log_k 0.0
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U+4 + 4 H2O = U(OH)4 + 4 H+
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log_k -8.538
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delta_h 24.760 kcal
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U+4 + 5 H2O = U(OH)5- + 5 H+
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log_k -13.147
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delta_h 27.580 kcal
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#secondary master species for U(5)
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U+4 + 2 H2O = UO2+ + 4 H+ + e-
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log_k -6.432
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delta_h 31.130 kcal
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#secondary master species for U(6)
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U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
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log_k -9.217
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delta_h 34.430 kcal
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UO2+2 + H2O = UO2OH+ + H+
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log_k -5.782
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delta_h 11.015 kcal
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2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
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log_k -5.626
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delta_h -36.04 kcal
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3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
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log_k -15.641
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delta_h -44.27 kcal
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UO2+2 + CO3-2 = UO2CO3
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log_k 10.064
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delta_h 0.84 kcal
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UO2+2 + 2CO3-2 = UO2(CO3)2-2
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log_k 16.977
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delta_h 3.48 kcal
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UO2+2 + 3CO3-2 = UO2(CO3)3-4
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log_k 21.397
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delta_h -8.78 kcal
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PHASES
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Uraninite
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UO2 + 4 H+ = U+4 + 2 H2O
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log_k -3.490
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delta_h -18.630 kcal
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END
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325
ex1.out
Normal file
325
ex1.out
Normal file
@ -0,0 +1,325 @@
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Input file: ../examples/ex1
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Output file: ex1.out
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Database file: ../database/phreeqc.dat
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------------------
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Reading data base.
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------------------
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SOLUTION_MASTER_SPECIES
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SOLUTION_SPECIES
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PHASES
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EXCHANGE_MASTER_SPECIES
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EXCHANGE_SPECIES
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SURFACE_MASTER_SPECIES
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SURFACE_SPECIES
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RATES
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END
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------------------------------------
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Reading input data for simulation 1.
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------------------------------------
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TITLE Example 1.--Add uranium and speciate seawater.
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SOLUTION 1 SEAWATER FROM NORDSTROM ET AL. (1979)
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units ppm
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pH 8.22
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pe 8.451
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density 1.023
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temp 25.0
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redox O(0)/O(-2)
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Ca 412.3
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Mg 1291.8
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Na 10768.0
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K 399.1
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Fe 0.002
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Mn 0.0002 pe
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Si 4.28
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Cl 19353.0
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Alkalinity 141.682 as HCO3
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S(6) 2712.0
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N(5) 0.29 gfw 62.0
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N(-3) 0.03 as NH4
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U 3.3 ppb N(5)/N(-3)
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O(0) 1.0 O2(g) -0.7
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SOLUTION_MASTER_SPECIES
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U U+4 0.0 238.0290 238.0290
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U(4) U+4 0.0 238.0290
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U(5) UO2+ 0.0 238.0290
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U(6) UO2+2 0.0 238.0290
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SOLUTION_SPECIES
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U+4 = U+4
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log_k 0.0
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U+4 + 4 H2O = U(OH)4 + 4 H+
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log_k -8.538
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delta_h 24.760 kcal
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U+4 + 5 H2O = U(OH)5- + 5 H+
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log_k -13.147
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delta_h 27.580 kcal
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U+4 + 2 H2O = UO2+ + 4 H+ + e-
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log_k -6.432
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delta_h 31.130 kcal
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U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
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log_k -9.217
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delta_h 34.430 kcal
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UO2+2 + H2O = UO2OH+ + H+
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log_k -5.782
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delta_h 11.015 kcal
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2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
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log_k -5.626
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delta_h -36.04 kcal
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3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
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log_k -15.641
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delta_h -44.27 kcal
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UO2+2 + CO3-2 = UO2CO3
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log_k 10.064
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delta_h 0.84 kcal
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UO2+2 + 2CO3-2 = UO2(CO3)2-2
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log_k 16.977
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delta_h 3.48 kcal
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UO2+2 + 3CO3-2 = UO2(CO3)3-4
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log_k 21.397
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delta_h -8.78 kcal
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PHASES
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Uraninite
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UO2 + 4 H+ = U+4 + 2 H2O
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log_k -3.490
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delta_h -18.630 kcal
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END
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-----
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TITLE
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-----
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Example 1.--Add uranium and speciate seawater.
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-------------------------------------------
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Beginning of initial solution calculations.
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-------------------------------------------
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Initial solution 1. SEAWATER FROM NORDSTROM ET AL. (1979)
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Alkalinity 2.406e-03 2.406e-03
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Ca 1.066e-02 1.066e-02
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Cl 5.657e-01 5.657e-01
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Fe 3.711e-08 3.711e-08
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K 1.058e-02 1.058e-02
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Mg 5.507e-02 5.507e-02
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Mn 3.773e-09 3.773e-09
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N(-3) 1.724e-06 1.724e-06
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N(5) 4.847e-06 4.847e-06
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Na 4.854e-01 4.854e-01
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O(0) 4.377e-04 4.377e-04 Equilibrium with O2(g)
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S(6) 2.926e-02 2.926e-02
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Si 7.382e-05 7.382e-05
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U 1.437e-08 1.437e-08
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----------------------------Description of solution----------------------------
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pH = 8.220
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pe = 8.451
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Activity of water = 0.981
|
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Ionic strength = 6.748e-01
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Mass of water (kg) = 1.000e+00
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Total carbon (mol/kg) = 2.180e-03
|
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Total CO2 (mol/kg) = 2.180e-03
|
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Temperature (deg C) = 25.000
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Electrical balance (eq) = 7.936e-04
|
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
|
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Iterations = 7
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Total H = 1.110147e+02
|
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Total O = 5.563054e+01
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---------------------------------Redox couples---------------------------------
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Redox couple pe Eh (volts)
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N(-3)/N(5) 4.6750 0.2766
|
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O(-2)/O(0) 12.4062 0.7339
|
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|
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----------------------------Distribution of species----------------------------
|
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|
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Log Log Log
|
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Species Molality Activity Molality Activity Gamma
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OH- 2.674e-06 1.629e-06 -5.573 -5.788 -0.215
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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
|
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C(4) 2.180e-03
|
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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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Anhydrite -0.84 -5.20 -4.36 CaSO4
|
||||
Aragonite 0.61 -7.72 -8.34 CaCO3
|
||||
Calcite 0.76 -7.72 -8.48 CaCO3
|
||||
Chalcedony -0.51 -4.06 -3.55 SiO2
|
||||
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -3.38 -4.85 -1.47 CO2
|
||||
Dolomite 2.41 -14.68 -17.09 CaMg(CO3)2
|
||||
Fe(OH)3(a) 0.19 5.08 4.89 Fe(OH)3
|
||||
Goethite 6.09 5.09 -1.00 FeOOH
|
||||
Gypsum -0.63 -5.21 -4.58 CaSO4:2H2O
|
||||
H2(g) -41.25 -44.40 -3.15 H2
|
||||
H2O(g) -1.52 -0.01 1.51 H2O
|
||||
Halite -2.50 -0.92 1.58 NaCl
|
||||
Hausmannite 1.60 62.63 61.03 Mn3O4
|
||||
Hematite 14.20 10.19 -4.01 Fe2O3
|
||||
Jarosite-K -7.52 -16.73 -9.21 KFe3(SO4)2(OH)6
|
||||
Manganite 2.41 27.75 25.34 MnOOH
|
||||
Melanterite -19.36 -21.57 -2.21 FeSO4:7H2O
|
||||
NH3(g) -8.84 -7.07 1.77 NH3
|
||||
O2(g) -0.70 -3.59 -2.89 O2
|
||||
Pyrochroite -8.08 7.12 15.20 Mn(OH)2
|
||||
Pyrolusite 6.99 48.37 41.38 MnO2
|
||||
Quartz -0.08 -4.06 -3.98 SiO2
|
||||
Rhodochrosite -3.27 -14.40 -11.13 MnCO3
|
||||
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
|
||||
Siderite -13.15 -24.04 -10.89 FeCO3
|
||||
SiO2(a) -1.35 -4.06 -2.71 SiO2
|
||||
Talc 6.04 27.44 21.40 Mg3Si4O10(OH)2
|
||||
Uraninite -12.67 -16.16 -3.49 UO2
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-----------
|
||||
End of run.
|
||||
-----------
|
||||
|
||||
No memory leaks
|
||||
108
ex10
Normal file
108
ex10
Normal file
@ -0,0 +1,108 @@
|
||||
TITLE Example 10.--Solid solution of strontianite and aragonite.
|
||||
PHASES
|
||||
Strontianite
|
||||
SrCO3 = CO3-2 + Sr+2
|
||||
log_k -9.271
|
||||
Aragonite
|
||||
CaCO3 = CO3-2 + Ca+2
|
||||
log_k -8.336
|
||||
END
|
||||
SOLID_SOLUTIONS 1
|
||||
Ca(x)Sr(1-x)CO3
|
||||
-comp1 Aragonite 0
|
||||
-comp2 Strontianite 0
|
||||
-Gugg_nondim 3.43 -1.82
|
||||
END
|
||||
SOLUTION 1
|
||||
-units mmol/kgw
|
||||
pH 5.93 charge
|
||||
Ca 3.932
|
||||
C 7.864
|
||||
EQUILIBRIUM_PHASES 1
|
||||
CO2(g) -0.01265 10
|
||||
Aragonite
|
||||
SAVE solution 1
|
||||
END
|
||||
#
|
||||
# Total of 0.00001 to 0.005 moles of SrCO3 added
|
||||
#
|
||||
USE solution 1
|
||||
USE solid_solution 1
|
||||
REACTION 1
|
||||
SrCO3 1.0
|
||||
.005 in 500 steps
|
||||
PRINT
|
||||
-reset false
|
||||
-echo true
|
||||
-user_print true
|
||||
USER_PRINT
|
||||
-start
|
||||
10 sum = (S_S("Strontianite") + S_S("Aragonite"))
|
||||
20 if sum = 0 THEN GOTO 110
|
||||
30 xb = S_S("Strontianite")/sum
|
||||
40 xc = S_S("Aragonite")/sum
|
||||
50 PRINT "Simulation number: ", SIM_NO
|
||||
60 PRINT "Reaction step number: ", STEP_NO
|
||||
70 PRINT "SrCO3 added: ", RXN
|
||||
80 PRINT "Log Sigma pi: ", LOG10 (ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2")))
|
||||
90 PRINT "XAragonite: ", xc
|
||||
100 PRINT "XStrontianite: ", xb
|
||||
110 PRINT "XCa: ", TOT("Ca")/(TOT("Ca") + TOT("Sr"))
|
||||
120 PRINT "XSr: ", TOT("Sr")/(TOT("Ca") + TOT("Sr"))
|
||||
130 PRINT "Misc 1: ", MISC1("Ca(x)Sr(1-x)CO3")
|
||||
140 PRINT "Misc 2: ", MISC2("Ca(x)Sr(1-x)CO3")
|
||||
-end
|
||||
SELECTED_OUTPUT
|
||||
-file ex10.sel
|
||||
-reset false
|
||||
-reaction true
|
||||
USER_PUNCH
|
||||
-head lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront
|
||||
-start
|
||||
10 sum = (S_S("Strontianite") + S_S("Aragonite"))
|
||||
20 if sum = 0 THEN GOTO 60
|
||||
30 xb = S_S("Strontianite")/(S_S("Strontianite") + S_S("Aragonite"))
|
||||
40 xc = S_S("Aragonite")/(S_S("Strontianite") + S_S("Aragonite"))
|
||||
50 REM Sigma Pi
|
||||
60 PUNCH LOG10(ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2")))
|
||||
70 PUNCH xc # Mole fraction aragonite
|
||||
80 PUNCH xb # Mole fraction strontianite
|
||||
90 PUNCH TOT("Ca")/(TOT("Ca") + TOT("Sr")) # Mole aqueous calcium
|
||||
100 PUNCH TOT("Sr")/(TOT("Ca") + TOT("Sr")) # Mole aqueous strontium
|
||||
110 x1 = MISC1("Ca(x)Sr(1-x)CO3")
|
||||
120 x2 = MISC2("Ca(x)Sr(1-x)CO3")
|
||||
130 if (xb < x1 OR xb > x2) THEN GOTO 250
|
||||
140 nc = S_S("Aragonite")
|
||||
150 nb = S_S("Strontianite")
|
||||
160 mol2 = ((x1 - 1)/x1)*nb + nc
|
||||
170 mol2 = mol2 / ( ((x1 -1)/x1)*x2 + (1 - x2))
|
||||
180 mol1 = (nb - mol2*x2)/x1
|
||||
190 REM # Moles of misc. end members if in gap
|
||||
200 PUNCH mol1
|
||||
210 PUNCH mol2
|
||||
220 GOTO 300
|
||||
250 REM # Moles of misc. end members if not in gap
|
||||
260 PUNCH 1e-10
|
||||
270 PUNCH 1e-10
|
||||
300 PUNCH S_S("Aragonite") # Moles aragonite
|
||||
310 PUNCH S_S("Strontianite") # Moles Strontianite
|
||||
-end
|
||||
END
|
||||
#
|
||||
# Total of 0.001 to 0.1 moles of SrCO3 added
|
||||
#
|
||||
USE solution 1
|
||||
USE solid_solution 1
|
||||
REACTION 1
|
||||
SrCO3 1.0
|
||||
.1 in 100 steps
|
||||
END
|
||||
#
|
||||
# Total of 0.1 to 10 moles of SrCO3 added
|
||||
#
|
||||
USE solution 1
|
||||
USE solid_solution 1
|
||||
REACTION 1
|
||||
SrCO3 1.0
|
||||
10.0 in 100 steps
|
||||
END
|
||||
701
ex10.sel
Normal file
701
ex10.sel
Normal file
@ -0,0 +1,701 @@
|
||||
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 9.0901e-01 9.0987e-02 6.2009e-04 1.5891e-04 6.3970e-04 1.3930e-04
|
||||
1.1400e-03 -8.2974e+00 8.1077e-01 1.8923e-01 9.0901e-01 9.0987e-02 6.1843e-04 1.7057e-04 6.3970e-04 1.4930e-04
|
||||
1.1500e-03 -8.2974e+00 8.0063e-01 1.9937e-01 9.0901e-01 9.0987e-02 6.1676e-04 1.8224e-04 6.3970e-04 1.5930e-04
|
||||
1.1600e-03 -8.2974e+00 7.9073e-01 2.0927e-01 9.0901e-01 9.0987e-02 6.1509e-04 1.9391e-04 6.3970e-04 1.6930e-04
|
||||
1.1700e-03 -8.2974e+00 7.8107e-01 2.1893e-01 9.0901e-01 9.0987e-02 6.1343e-04 2.0557e-04 6.3970e-04 1.7930e-04
|
||||
1.1800e-03 -8.2974e+00 7.7165e-01 2.2835e-01 9.0901e-01 9.0987e-02 6.1176e-04 2.1724e-04 6.3970e-04 1.8930e-04
|
||||
1.1900e-03 -8.2974e+00 7.6246e-01 2.3754e-01 9.0901e-01 9.0987e-02 6.1009e-04 2.2891e-04 6.3970e-04 1.9930e-04
|
||||
1.2000e-03 -8.2974e+00 7.5348e-01 2.4652e-01 9.0901e-01 9.0987e-02 6.0843e-04 2.4057e-04 6.3970e-04 2.0930e-04
|
||||
1.2100e-03 -8.2974e+00 7.4470e-01 2.5530e-01 9.0901e-01 9.0987e-02 6.0676e-04 2.5224e-04 6.3970e-04 2.1930e-04
|
||||
1.2200e-03 -8.2974e+00 7.3613e-01 2.6387e-01 9.0901e-01 9.0987e-02 6.0510e-04 2.6390e-04 6.3970e-04 2.2930e-04
|
||||
1.2300e-03 -8.2974e+00 7.2776e-01 2.7224e-01 9.0901e-01 9.0987e-02 6.0343e-04 2.7557e-04 6.3970e-04 2.3930e-04
|
||||
1.2400e-03 -8.2974e+00 7.1957e-01 2.8043e-01 9.0901e-01 9.0987e-02 6.0176e-04 2.8724e-04 6.3970e-04 2.4930e-04
|
||||
1.2500e-03 -8.2974e+00 7.1157e-01 2.8843e-01 9.0901e-01 9.0987e-02 6.0010e-04 2.9890e-04 6.3970e-04 2.5930e-04
|
||||
1.2600e-03 -8.2974e+00 7.0374e-01 2.9626e-01 9.0901e-01 9.0987e-02 5.9843e-04 3.1057e-04 6.3970e-04 2.6930e-04
|
||||
1.2700e-03 -8.2974e+00 6.9608e-01 3.0392e-01 9.0901e-01 9.0987e-02 5.9677e-04 3.2223e-04 6.3970e-04 2.7930e-04
|
||||
1.2800e-03 -8.2974e+00 6.8859e-01 3.1141e-01 9.0901e-01 9.0987e-02 5.9510e-04 3.3390e-04 6.3970e-04 2.8930e-04
|
||||
1.2900e-03 -8.2974e+00 6.8126e-01 3.1874e-01 9.0901e-01 9.0987e-02 5.9343e-04 3.4557e-04 6.3970e-04 2.9930e-04
|
||||
1.3000e-03 -8.2974e+00 6.7408e-01 3.2592e-01 9.0901e-01 9.0987e-02 5.9177e-04 3.5723e-04 6.3970e-04 3.0930e-04
|
||||
1.3100e-03 -8.2974e+00 6.6705e-01 3.3295e-01 9.0901e-01 9.0987e-02 5.9010e-04 3.6890e-04 6.3970e-04 3.1930e-04
|
||||
1.3200e-03 -8.2974e+00 6.6017e-01 3.3983e-01 9.0901e-01 9.0987e-02 5.8843e-04 3.8057e-04 6.3970e-04 3.2930e-04
|
||||
1.3300e-03 -8.2974e+00 6.5342e-01 3.4658e-01 9.0901e-01 9.0987e-02 5.8677e-04 3.9223e-04 6.3970e-04 3.3930e-04
|
||||
1.3400e-03 -8.2974e+00 6.4682e-01 3.5318e-01 9.0901e-01 9.0987e-02 5.8510e-04 4.0390e-04 6.3970e-04 3.4930e-04
|
||||
1.3500e-03 -8.2974e+00 6.4034e-01 3.5966e-01 9.0901e-01 9.0987e-02 5.8344e-04 4.1556e-04 6.3970e-04 3.5930e-04
|
||||
1.3600e-03 -8.2974e+00 6.3399e-01 3.6601e-01 9.0901e-01 9.0987e-02 5.8177e-04 4.2723e-04 6.3970e-04 3.6930e-04
|
||||
1.3700e-03 -8.2974e+00 6.2777e-01 3.7223e-01 9.0901e-01 9.0987e-02 5.8010e-04 4.3890e-04 6.3970e-04 3.7930e-04
|
||||
1.3800e-03 -8.2974e+00 6.2167e-01 3.7833e-01 9.0901e-01 9.0987e-02 5.7844e-04 4.5056e-04 6.3970e-04 3.8930e-04
|
||||
1.3900e-03 -8.2974e+00 6.1569e-01 3.8431e-01 9.0901e-01 9.0987e-02 5.7677e-04 4.6223e-04 6.3970e-04 3.9930e-04
|
||||
1.4000e-03 -8.2974e+00 6.0982e-01 3.9018e-01 9.0901e-01 9.0987e-02 5.7510e-04 4.7390e-04 6.3970e-04 4.0930e-04
|
||||
1.4100e-03 -8.2974e+00 6.0406e-01 3.9594e-01 9.0901e-01 9.0987e-02 5.7344e-04 4.8556e-04 6.3970e-04 4.1930e-04
|
||||
1.4200e-03 -8.2974e+00 5.9841e-01 4.0159e-01 9.0901e-01 9.0987e-02 5.7177e-04 4.9723e-04 6.3970e-04 4.2930e-04
|
||||
1.4300e-03 -8.2974e+00 5.9286e-01 4.0714e-01 9.0901e-01 9.0987e-02 5.7011e-04 5.0889e-04 6.3970e-04 4.3930e-04
|
||||
1.4400e-03 -8.2974e+00 5.8742e-01 4.1258e-01 9.0901e-01 9.0987e-02 5.6844e-04 5.2056e-04 6.3970e-04 4.4930e-04
|
||||
1.4500e-03 -8.2974e+00 5.8207e-01 4.1793e-01 9.0901e-01 9.0987e-02 5.6677e-04 5.3223e-04 6.3970e-04 4.5930e-04
|
||||
1.4600e-03 -8.2974e+00 5.7683e-01 4.2317e-01 9.0901e-01 9.0987e-02 5.6511e-04 5.4389e-04 6.3970e-04 4.6930e-04
|
||||
1.4700e-03 -8.2974e+00 5.7167e-01 4.2833e-01 9.0901e-01 9.0987e-02 5.6344e-04 5.5556e-04 6.3970e-04 4.7930e-04
|
||||
1.4800e-03 -8.2974e+00 5.6661e-01 4.3339e-01 9.0901e-01 9.0987e-02 5.6178e-04 5.6723e-04 6.3970e-04 4.8930e-04
|
||||
1.4900e-03 -8.2974e+00 5.6163e-01 4.3837e-01 9.0901e-01 9.0987e-02 5.6011e-04 5.7889e-04 6.3970e-04 4.9930e-04
|
||||
1.5000e-03 -8.2974e+00 5.5675e-01 4.4325e-01 9.0901e-01 9.0987e-02 5.5844e-04 5.9056e-04 6.3970e-04 5.0930e-04
|
||||
1.5100e-03 -8.2974e+00 5.5194e-01 4.4806e-01 9.0901e-01 9.0987e-02 5.5678e-04 6.0222e-04 6.3970e-04 5.1930e-04
|
||||
1.5200e-03 -8.2974e+00 5.4722e-01 4.5278e-01 9.0901e-01 9.0987e-02 5.5511e-04 6.1389e-04 6.3970e-04 5.2930e-04
|
||||
1.5300e-03 -8.2974e+00 5.4258e-01 4.5742e-01 9.0901e-01 9.0987e-02 5.5344e-04 6.2556e-04 6.3970e-04 5.3930e-04
|
||||
1.5400e-03 -8.2974e+00 5.3802e-01 4.6198e-01 9.0901e-01 9.0987e-02 5.5178e-04 6.3722e-04 6.3970e-04 5.4930e-04
|
||||
1.5500e-03 -8.2974e+00 5.3353e-01 4.6647e-01 9.0901e-01 9.0987e-02 5.5011e-04 6.4889e-04 6.3970e-04 5.5930e-04
|
||||
1.5600e-03 -8.2974e+00 5.2912e-01 4.7088e-01 9.0901e-01 9.0987e-02 5.4845e-04 6.6055e-04 6.3970e-04 5.6930e-04
|
||||
1.5700e-03 -8.2974e+00 5.2477e-01 4.7523e-01 9.0901e-01 9.0987e-02 5.4678e-04 6.7222e-04 6.3970e-04 5.7930e-04
|
||||
1.5800e-03 -8.2974e+00 5.2050e-01 4.7950e-01 9.0901e-01 9.0987e-02 5.4511e-04 6.8389e-04 6.3970e-04 5.8930e-04
|
||||
1.5900e-03 -8.2974e+00 5.1630e-01 4.8370e-01 9.0901e-01 9.0987e-02 5.4345e-04 6.9555e-04 6.3970e-04 5.9930e-04
|
||||
1.6000e-03 -8.2974e+00 5.1217e-01 4.8783e-01 9.0901e-01 9.0987e-02 5.4178e-04 7.0722e-04 6.3970e-04 6.0930e-04
|
||||
1.6100e-03 -8.2974e+00 5.0810e-01 4.9190e-01 9.0901e-01 9.0987e-02 5.4011e-04 7.1889e-04 6.3970e-04 6.1930e-04
|
||||
1.6200e-03 -8.2974e+00 5.0410e-01 4.9590e-01 9.0901e-01 9.0987e-02 5.3845e-04 7.3055e-04 6.3970e-04 6.2930e-04
|
||||
1.6300e-03 -8.2974e+00 5.0016e-01 4.9984e-01 9.0901e-01 9.0987e-02 5.3678e-04 7.4222e-04 6.3970e-04 6.3930e-04
|
||||
1.6400e-03 -8.2974e+00 4.9628e-01 5.0372e-01 9.0901e-01 9.0987e-02 5.3512e-04 7.5388e-04 6.3970e-04 6.4930e-04
|
||||
1.6500e-03 -8.2974e+00 4.9246e-01 5.0754e-01 9.0901e-01 9.0987e-02 5.3345e-04 7.6555e-04 6.3970e-04 6.5930e-04
|
||||
1.6600e-03 -8.2974e+00 4.8869e-01 5.1131e-01 9.0901e-01 9.0987e-02 5.3178e-04 7.7722e-04 6.3970e-04 6.6930e-04
|
||||
1.6700e-03 -8.2974e+00 4.8499e-01 5.1501e-01 9.0901e-01 9.0987e-02 5.3012e-04 7.8888e-04 6.3970e-04 6.7930e-04
|
||||
1.6800e-03 -8.2974e+00 4.8134e-01 5.1866e-01 9.0901e-01 9.0987e-02 5.2845e-04 8.0055e-04 6.3970e-04 6.8930e-04
|
||||
1.6900e-03 -8.2974e+00 4.7774e-01 5.2226e-01 9.0901e-01 9.0987e-02 5.2678e-04 8.1222e-04 6.3970e-04 6.9930e-04
|
||||
1.7000e-03 -8.2974e+00 4.7420e-01 5.2580e-01 9.0901e-01 9.0987e-02 5.2512e-04 8.2388e-04 6.3970e-04 7.0930e-04
|
||||
1.7100e-03 -8.2974e+00 4.7071e-01 5.2929e-01 9.0901e-01 9.0987e-02 5.2345e-04 8.3555e-04 6.3970e-04 7.1930e-04
|
||||
1.7200e-03 -8.2974e+00 4.6728e-01 5.3272e-01 9.0901e-01 9.0987e-02 5.2179e-04 8.4721e-04 6.3970e-04 7.2930e-04
|
||||
1.7300e-03 -8.2974e+00 4.6389e-01 5.3611e-01 9.0901e-01 9.0987e-02 5.2012e-04 8.5888e-04 6.3970e-04 7.3930e-04
|
||||
1.7400e-03 -8.2974e+00 4.6055e-01 5.3945e-01 9.0901e-01 9.0987e-02 5.1845e-04 8.7055e-04 6.3970e-04 7.4930e-04
|
||||
1.7500e-03 -8.2974e+00 4.5726e-01 5.4274e-01 9.0901e-01 9.0987e-02 5.1679e-04 8.8221e-04 6.3970e-04 7.5930e-04
|
||||
1.7600e-03 -8.2974e+00 4.5401e-01 5.4599e-01 9.0901e-01 9.0987e-02 5.1512e-04 8.9388e-04 6.3970e-04 7.6930e-04
|
||||
1.7700e-03 -8.2974e+00 4.5081e-01 5.4919e-01 9.0901e-01 9.0987e-02 5.1346e-04 9.0554e-04 6.3970e-04 7.7930e-04
|
||||
1.7800e-03 -8.2974e+00 4.4766e-01 5.5234e-01 9.0901e-01 9.0987e-02 5.1179e-04 9.1721e-04 6.3970e-04 7.8930e-04
|
||||
1.7900e-03 -8.2974e+00 4.4455e-01 5.5545e-01 9.0901e-01 9.0987e-02 5.1012e-04 9.2888e-04 6.3970e-04 7.9930e-04
|
||||
1.8000e-03 -8.2974e+00 4.4148e-01 5.5852e-01 9.0901e-01 9.0987e-02 5.0846e-04 9.4054e-04 6.3970e-04 8.0930e-04
|
||||
1.8100e-03 -8.2974e+00 4.3845e-01 5.6155e-01 9.0901e-01 9.0987e-02 5.0679e-04 9.5221e-04 6.3970e-04 8.1930e-04
|
||||
1.8200e-03 -8.2974e+00 4.3547e-01 5.6453e-01 9.0901e-01 9.0987e-02 5.0512e-04 9.6388e-04 6.3970e-04 8.2930e-04
|
||||
1.8300e-03 -8.2974e+00 4.3252e-01 5.6748e-01 9.0901e-01 9.0987e-02 5.0346e-04 9.7554e-04 6.3970e-04 8.3930e-04
|
||||
1.8400e-03 -8.2974e+00 4.2962e-01 5.7038e-01 9.0901e-01 9.0987e-02 5.0179e-04 9.8721e-04 6.3970e-04 8.4930e-04
|
||||
1.8500e-03 -8.2974e+00 4.2675e-01 5.7325e-01 9.0901e-01 9.0987e-02 5.0013e-04 9.9887e-04 6.3970e-04 8.5930e-04
|
||||
1.8600e-03 -8.2974e+00 4.2392e-01 5.7608e-01 9.0901e-01 9.0987e-02 4.9846e-04 1.0105e-03 6.3970e-04 8.6930e-04
|
||||
1.8700e-03 -8.2974e+00 4.2113e-01 5.7887e-01 9.0901e-01 9.0987e-02 4.9679e-04 1.0222e-03 6.3970e-04 8.7930e-04
|
||||
1.8800e-03 -8.2974e+00 4.1838e-01 5.8162e-01 9.0901e-01 9.0987e-02 4.9513e-04 1.0339e-03 6.3970e-04 8.8930e-04
|
||||
1.8900e-03 -8.2974e+00 4.1566e-01 5.8434e-01 9.0901e-01 9.0987e-02 4.9346e-04 1.0455e-03 6.3970e-04 8.9930e-04
|
||||
1.9000e-03 -8.2974e+00 4.1298e-01 5.8702e-01 9.0901e-01 9.0987e-02 4.9179e-04 1.0572e-03 6.3970e-04 9.0930e-04
|
||||
1.9100e-03 -8.2974e+00 4.1033e-01 5.8967e-01 9.0901e-01 9.0987e-02 4.9013e-04 1.0689e-03 6.3970e-04 9.1930e-04
|
||||
1.9200e-03 -8.2974e+00 4.0771e-01 5.9229e-01 9.0901e-01 9.0987e-02 4.8846e-04 1.0805e-03 6.3970e-04 9.2930e-04
|
||||
1.9300e-03 -8.2974e+00 4.0513e-01 5.9487e-01 9.0901e-01 9.0987e-02 4.8680e-04 1.0922e-03 6.3970e-04 9.3930e-04
|
||||
1.9400e-03 -8.2974e+00 4.0258e-01 5.9742e-01 9.0901e-01 9.0987e-02 4.8513e-04 1.1039e-03 6.3970e-04 9.4930e-04
|
||||
1.9500e-03 -8.2974e+00 4.0006e-01 5.9994e-01 9.0901e-01 9.0987e-02 4.8346e-04 1.1155e-03 6.3970e-04 9.5930e-04
|
||||
1.9600e-03 -8.2974e+00 3.9758e-01 6.0242e-01 9.0901e-01 9.0987e-02 4.8180e-04 1.1272e-03 6.3970e-04 9.6930e-04
|
||||
1.9700e-03 -8.2974e+00 3.9512e-01 6.0488e-01 9.0901e-01 9.0987e-02 4.8013e-04 1.1389e-03 6.3970e-04 9.7930e-04
|
||||
1.9800e-03 -8.2974e+00 3.9270e-01 6.0730e-01 9.0901e-01 9.0987e-02 4.7846e-04 1.1505e-03 6.3970e-04 9.8930e-04
|
||||
1.9900e-03 -8.2974e+00 3.9030e-01 6.0970e-01 9.0901e-01 9.0987e-02 4.7680e-04 1.1622e-03 6.3970e-04 9.9930e-04
|
||||
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
|
||||
2.0100e-03 -8.2974e+00 3.8559e-01 6.1441e-01 9.0901e-01 9.0987e-02 4.7347e-04 1.1855e-03 6.3970e-04 1.0193e-03
|
||||
2.0200e-03 -8.2974e+00 3.8328e-01 6.1672e-01 9.0901e-01 9.0987e-02 4.7180e-04 1.1972e-03 6.3970e-04 1.0293e-03
|
||||
2.0300e-03 -8.2974e+00 3.8100e-01 6.1900e-01 9.0901e-01 9.0987e-02 4.7013e-04 1.2089e-03 6.3970e-04 1.0393e-03
|
||||
2.0400e-03 -8.2974e+00 3.7875e-01 6.2125e-01 9.0901e-01 9.0987e-02 4.6847e-04 1.2205e-03 6.3970e-04 1.0493e-03
|
||||
2.0500e-03 -8.2974e+00 3.7652e-01 6.2348e-01 9.0901e-01 9.0987e-02 4.6680e-04 1.2322e-03 6.3970e-04 1.0593e-03
|
||||
2.0600e-03 -8.2974e+00 3.7431e-01 6.2569e-01 9.0901e-01 9.0987e-02 4.6514e-04 1.2439e-03 6.3970e-04 1.0693e-03
|
||||
2.0700e-03 -8.2974e+00 3.7214e-01 6.2786e-01 9.0901e-01 9.0987e-02 4.6347e-04 1.2555e-03 6.3970e-04 1.0793e-03
|
||||
2.0800e-03 -8.2974e+00 3.6998e-01 6.3002e-01 9.0901e-01 9.0987e-02 4.6180e-04 1.2672e-03 6.3970e-04 1.0893e-03
|
||||
2.0900e-03 -8.2974e+00 3.6786e-01 6.3214e-01 9.0901e-01 9.0987e-02 4.6014e-04 1.2789e-03 6.3970e-04 1.0993e-03
|
||||
2.1000e-03 -8.2974e+00 3.6575e-01 6.3425e-01 9.0901e-01 9.0987e-02 4.5847e-04 1.2905e-03 6.3970e-04 1.1093e-03
|
||||
2.1100e-03 -8.2974e+00 3.6367e-01 6.3633e-01 9.0901e-01 9.0987e-02 4.5680e-04 1.3022e-03 6.3970e-04 1.1193e-03
|
||||
2.1200e-03 -8.2974e+00 3.6162e-01 6.3838e-01 9.0901e-01 9.0987e-02 4.5514e-04 1.3139e-03 6.3970e-04 1.1293e-03
|
||||
2.1300e-03 -8.2974e+00 3.5958e-01 6.4042e-01 9.0901e-01 9.0987e-02 4.5347e-04 1.3255e-03 6.3970e-04 1.1393e-03
|
||||
2.1400e-03 -8.2974e+00 3.5757e-01 6.4243e-01 9.0901e-01 9.0987e-02 4.5181e-04 1.3372e-03 6.3970e-04 1.1493e-03
|
||||
2.1500e-03 -8.2974e+00 3.5559e-01 6.4441e-01 9.0901e-01 9.0987e-02 4.5014e-04 1.3489e-03 6.3970e-04 1.1593e-03
|
||||
2.1600e-03 -8.2974e+00 3.5362e-01 6.4638e-01 9.0901e-01 9.0987e-02 4.4847e-04 1.3605e-03 6.3970e-04 1.1693e-03
|
||||
2.1700e-03 -8.2974e+00 3.5168e-01 6.4832e-01 9.0901e-01 9.0987e-02 4.4681e-04 1.3722e-03 6.3970e-04 1.1793e-03
|
||||
2.1800e-03 -8.2974e+00 3.4975e-01 6.5025e-01 9.0901e-01 9.0987e-02 4.4514e-04 1.3839e-03 6.3970e-04 1.1893e-03
|
||||
2.1900e-03 -8.2974e+00 3.4785e-01 6.5215e-01 9.0901e-01 9.0987e-02 4.4347e-04 1.3955e-03 6.3970e-04 1.1993e-03
|
||||
2.2000e-03 -8.2974e+00 3.4597e-01 6.5403e-01 9.0901e-01 9.0987e-02 4.4181e-04 1.4072e-03 6.3970e-04 1.2093e-03
|
||||
2.2100e-03 -8.2974e+00 3.4411e-01 6.5589e-01 9.0901e-01 9.0987e-02 4.4014e-04 1.4189e-03 6.3970e-04 1.2193e-03
|
||||
2.2200e-03 -8.2974e+00 3.4227e-01 6.5773e-01 9.0901e-01 9.0987e-02 4.3848e-04 1.4305e-03 6.3970e-04 1.2293e-03
|
||||
2.2300e-03 -8.2974e+00 3.4045e-01 6.5955e-01 9.0901e-01 9.0987e-02 4.3681e-04 1.4422e-03 6.3970e-04 1.2393e-03
|
||||
2.2400e-03 -8.2974e+00 3.3864e-01 6.6136e-01 9.0901e-01 9.0987e-02 4.3514e-04 1.4539e-03 6.3970e-04 1.2493e-03
|
||||
2.2500e-03 -8.2974e+00 3.3686e-01 6.6314e-01 9.0901e-01 9.0987e-02 4.3348e-04 1.4655e-03 6.3970e-04 1.2593e-03
|
||||
2.2600e-03 -8.2974e+00 3.3510e-01 6.6490e-01 9.0901e-01 9.0987e-02 4.3181e-04 1.4772e-03 6.3970e-04 1.2693e-03
|
||||
2.2700e-03 -8.2974e+00 3.3335e-01 6.6665e-01 9.0901e-01 9.0987e-02 4.3015e-04 1.4889e-03 6.3970e-04 1.2793e-03
|
||||
2.2800e-03 -8.2974e+00 3.3162e-01 6.6838e-01 9.0901e-01 9.0987e-02 4.2848e-04 1.5005e-03 6.3970e-04 1.2893e-03
|
||||
2.2900e-03 -8.2974e+00 3.2991e-01 6.7009e-01 9.0901e-01 9.0987e-02 4.2681e-04 1.5122e-03 6.3970e-04 1.2993e-03
|
||||
2.3000e-03 -8.2974e+00 3.2822e-01 6.7178e-01 9.0901e-01 9.0987e-02 4.2515e-04 1.5239e-03 6.3970e-04 1.3093e-03
|
||||
2.3100e-03 -8.2974e+00 3.2654e-01 6.7346e-01 9.0901e-01 9.0987e-02 4.2348e-04 1.5355e-03 6.3970e-04 1.3193e-03
|
||||
2.3200e-03 -8.2974e+00 3.2489e-01 6.7511e-01 9.0901e-01 9.0987e-02 4.2181e-04 1.5472e-03 6.3970e-04 1.3293e-03
|
||||
2.3300e-03 -8.2974e+00 3.2324e-01 6.7676e-01 9.0901e-01 9.0987e-02 4.2015e-04 1.5589e-03 6.3970e-04 1.3393e-03
|
||||
2.3400e-03 -8.2974e+00 3.2162e-01 6.7838e-01 9.0901e-01 9.0987e-02 4.1848e-04 1.5705e-03 6.3970e-04 1.3493e-03
|
||||
2.3500e-03 -8.2974e+00 3.2001e-01 6.7999e-01 9.0901e-01 9.0987e-02 4.1682e-04 1.5822e-03 6.3970e-04 1.3593e-03
|
||||
2.3600e-03 -8.2974e+00 3.1842e-01 6.8158e-01 9.0901e-01 9.0987e-02 4.1515e-04 1.5939e-03 6.3970e-04 1.3693e-03
|
||||
2.3700e-03 -8.2974e+00 3.1684e-01 6.8316e-01 9.0901e-01 9.0987e-02 4.1348e-04 1.6055e-03 6.3970e-04 1.3793e-03
|
||||
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|
||||
2.3900e-03 -8.2974e+00 3.1373e-01 6.8627e-01 9.0901e-01 9.0987e-02 4.1015e-04 1.6288e-03 6.3970e-04 1.3993e-03
|
||||
2.4000e-03 -8.2974e+00 3.1220e-01 6.8780e-01 9.0901e-01 9.0987e-02 4.0848e-04 1.6405e-03 6.3970e-04 1.4093e-03
|
||||
2.4100e-03 -8.2974e+00 3.1068e-01 6.8932e-01 9.0901e-01 9.0987e-02 4.0682e-04 1.6522e-03 6.3970e-04 1.4193e-03
|
||||
2.4200e-03 -8.2974e+00 3.0918e-01 6.9082e-01 9.0901e-01 9.0987e-02 4.0515e-04 1.6638e-03 6.3970e-04 1.4293e-03
|
||||
2.4300e-03 -8.2974e+00 3.0770e-01 6.9230e-01 9.0901e-01 9.0987e-02 4.0349e-04 1.6755e-03 6.3970e-04 1.4393e-03
|
||||
2.4400e-03 -8.2974e+00 3.0622e-01 6.9378e-01 9.0901e-01 9.0987e-02 4.0182e-04 1.6872e-03 6.3970e-04 1.4493e-03
|
||||
2.4500e-03 -8.2974e+00 3.0476e-01 6.9524e-01 9.0901e-01 9.0987e-02 4.0015e-04 1.6988e-03 6.3970e-04 1.4593e-03
|
||||
2.4600e-03 -8.2974e+00 3.0332e-01 6.9668e-01 9.0901e-01 9.0987e-02 3.9849e-04 1.7105e-03 6.3970e-04 1.4693e-03
|
||||
2.4700e-03 -8.2974e+00 3.0189e-01 6.9811e-01 9.0901e-01 9.0987e-02 3.9682e-04 1.7222e-03 6.3970e-04 1.4793e-03
|
||||
2.4800e-03 -8.2974e+00 3.0047e-01 6.9953e-01 9.0901e-01 9.0987e-02 3.9515e-04 1.7338e-03 6.3970e-04 1.4893e-03
|
||||
2.4900e-03 -8.2974e+00 2.9907e-01 7.0093e-01 9.0901e-01 9.0987e-02 3.9349e-04 1.7455e-03 6.3970e-04 1.4993e-03
|
||||
2.5000e-03 -8.2974e+00 2.9767e-01 7.0233e-01 9.0901e-01 9.0987e-02 3.9182e-04 1.7572e-03 6.3970e-04 1.5093e-03
|
||||
2.5100e-03 -8.2974e+00 2.9629e-01 7.0371e-01 9.0901e-01 9.0987e-02 3.9016e-04 1.7688e-03 6.3970e-04 1.5193e-03
|
||||
2.5200e-03 -8.2974e+00 2.9493e-01 7.0507e-01 9.0901e-01 9.0987e-02 3.8849e-04 1.7805e-03 6.3970e-04 1.5293e-03
|
||||
2.5300e-03 -8.2974e+00 2.9358e-01 7.0642e-01 9.0901e-01 9.0987e-02 3.8682e-04 1.7922e-03 6.3970e-04 1.5393e-03
|
||||
2.5400e-03 -8.2974e+00 2.9223e-01 7.0777e-01 9.0901e-01 9.0987e-02 3.8516e-04 1.8038e-03 6.3970e-04 1.5493e-03
|
||||
2.5500e-03 -8.2974e+00 2.9091e-01 7.0909e-01 9.0901e-01 9.0987e-02 3.8349e-04 1.8155e-03 6.3970e-04 1.5593e-03
|
||||
2.5600e-03 -8.2974e+00 2.8959e-01 7.1041e-01 9.0901e-01 9.0987e-02 3.8183e-04 1.8272e-03 6.3970e-04 1.5693e-03
|
||||
2.5700e-03 -8.2974e+00 2.8828e-01 7.1172e-01 9.0901e-01 9.0987e-02 3.8016e-04 1.8388e-03 6.3970e-04 1.5793e-03
|
||||
2.5800e-03 -8.2974e+00 2.8699e-01 7.1301e-01 9.0901e-01 9.0987e-02 3.7849e-04 1.8505e-03 6.3970e-04 1.5893e-03
|
||||
2.5900e-03 -8.2974e+00 2.8571e-01 7.1429e-01 9.0901e-01 9.0987e-02 3.7683e-04 1.8622e-03 6.3970e-04 1.5993e-03
|
||||
2.6000e-03 -8.2974e+00 2.8444e-01 7.1556e-01 9.0901e-01 9.0987e-02 3.7516e-04 1.8738e-03 6.3970e-04 1.6093e-03
|
||||
2.6100e-03 -8.2974e+00 2.8318e-01 7.1682e-01 9.0901e-01 9.0987e-02 3.7349e-04 1.8855e-03 6.3970e-04 1.6193e-03
|
||||
2.6200e-03 -8.2974e+00 2.8193e-01 7.1807e-01 9.0901e-01 9.0987e-02 3.7183e-04 1.8972e-03 6.3970e-04 1.6293e-03
|
||||
2.6300e-03 -8.2974e+00 2.8069e-01 7.1931e-01 9.0901e-01 9.0987e-02 3.7016e-04 1.9088e-03 6.3970e-04 1.6393e-03
|
||||
2.6400e-03 -8.2974e+00 2.7947e-01 7.2053e-01 9.0901e-01 9.0987e-02 3.6850e-04 1.9205e-03 6.3970e-04 1.6493e-03
|
||||
2.6500e-03 -8.2974e+00 2.7825e-01 7.2175e-01 9.0901e-01 9.0987e-02 3.6683e-04 1.9322e-03 6.3970e-04 1.6593e-03
|
||||
2.6600e-03 -8.2974e+00 2.7705e-01 7.2295e-01 9.0901e-01 9.0987e-02 3.6516e-04 1.9438e-03 6.3970e-04 1.6693e-03
|
||||
2.6700e-03 -8.2974e+00 2.7585e-01 7.2415e-01 9.0901e-01 9.0987e-02 3.6350e-04 1.9555e-03 6.3970e-04 1.6793e-03
|
||||
2.6800e-03 -8.2974e+00 2.7467e-01 7.2533e-01 9.0901e-01 9.0987e-02 3.6183e-04 1.9672e-03 6.3970e-04 1.6893e-03
|
||||
2.6900e-03 -8.2974e+00 2.7349e-01 7.2651e-01 9.0901e-01 9.0987e-02 3.6016e-04 1.9788e-03 6.3970e-04 1.6993e-03
|
||||
2.7000e-03 -8.2974e+00 2.7233e-01 7.2767e-01 9.0901e-01 9.0987e-02 3.5850e-04 1.9905e-03 6.3970e-04 1.7093e-03
|
||||
2.7100e-03 -8.2974e+00 2.7117e-01 7.2883e-01 9.0901e-01 9.0987e-02 3.5683e-04 2.0022e-03 6.3970e-04 1.7193e-03
|
||||
2.7200e-03 -8.2974e+00 2.7003e-01 7.2997e-01 9.0901e-01 9.0987e-02 3.5517e-04 2.0138e-03 6.3970e-04 1.7293e-03
|
||||
2.7300e-03 -8.2974e+00 2.6889e-01 7.3111e-01 9.0901e-01 9.0987e-02 3.5350e-04 2.0255e-03 6.3970e-04 1.7393e-03
|
||||
2.7400e-03 -8.2974e+00 2.6777e-01 7.3223e-01 9.0901e-01 9.0987e-02 3.5183e-04 2.0372e-03 6.3970e-04 1.7493e-03
|
||||
2.7500e-03 -8.2974e+00 2.6665e-01 7.3335e-01 9.0901e-01 9.0987e-02 3.5017e-04 2.0488e-03 6.3970e-04 1.7593e-03
|
||||
2.7600e-03 -8.2974e+00 2.6555e-01 7.3445e-01 9.0901e-01 9.0987e-02 3.4850e-04 2.0605e-03 6.3970e-04 1.7693e-03
|
||||
2.7700e-03 -8.2974e+00 2.6445e-01 7.3555e-01 9.0901e-01 9.0987e-02 3.4683e-04 2.0722e-03 6.3970e-04 1.7793e-03
|
||||
2.7800e-03 -8.2974e+00 2.6336e-01 7.3664e-01 9.0901e-01 9.0987e-02 3.4517e-04 2.0838e-03 6.3970e-04 1.7893e-03
|
||||
2.7900e-03 -8.2974e+00 2.6228e-01 7.3772e-01 9.0901e-01 9.0987e-02 3.4350e-04 2.0955e-03 6.3970e-04 1.7993e-03
|
||||
2.8000e-03 -8.2974e+00 2.6121e-01 7.3879e-01 9.0901e-01 9.0987e-02 3.4184e-04 2.1072e-03 6.3970e-04 1.8093e-03
|
||||
2.8100e-03 -8.2974e+00 2.6015e-01 7.3985e-01 9.0901e-01 9.0987e-02 3.4017e-04 2.1188e-03 6.3970e-04 1.8193e-03
|
||||
2.8200e-03 -8.2974e+00 2.5909e-01 7.4091e-01 9.0901e-01 9.0987e-02 3.3850e-04 2.1305e-03 6.3970e-04 1.8293e-03
|
||||
2.8300e-03 -8.2974e+00 2.5805e-01 7.4195e-01 9.0901e-01 9.0987e-02 3.3684e-04 2.1422e-03 6.3970e-04 1.8393e-03
|
||||
2.8400e-03 -8.2974e+00 2.5701e-01 7.4299e-01 9.0901e-01 9.0987e-02 3.3517e-04 2.1538e-03 6.3970e-04 1.8493e-03
|
||||
2.8500e-03 -8.2974e+00 2.5598e-01 7.4402e-01 9.0901e-01 9.0987e-02 3.3351e-04 2.1655e-03 6.3970e-04 1.8593e-03
|
||||
2.8600e-03 -8.2974e+00 2.5496e-01 7.4504e-01 9.0901e-01 9.0987e-02 3.3184e-04 2.1772e-03 6.3970e-04 1.8693e-03
|
||||
2.8700e-03 -8.2974e+00 2.5395e-01 7.4605e-01 9.0901e-01 9.0987e-02 3.3017e-04 2.1888e-03 6.3970e-04 1.8793e-03
|
||||
2.8800e-03 -8.2974e+00 2.5295e-01 7.4705e-01 9.0901e-01 9.0987e-02 3.2851e-04 2.2005e-03 6.3970e-04 1.8893e-03
|
||||
2.8900e-03 -8.2974e+00 2.5195e-01 7.4805e-01 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 1.0604e-01 8.9396e-01 8.7214e-01 1.2786e-01 1.0000e-10 1.0000e-10 1.9864e-03 1.6746e-02
|
||||
1.9000e-02 -8.4329e+00 1.0423e-01 8.9577e-01 8.6963e-01 1.3037e-01 1.0000e-10 1.0000e-10 2.0631e-03 1.7730e-02
|
||||
2.0000e-02 -8.4401e+00 1.0251e-01 8.9749e-01 8.6716e-01 1.3284e-01 1.0000e-10 1.0000e-10 2.1374e-03 1.8713e-02
|
||||
2.1000e-02 -8.4472e+00 1.0086e-01 8.9914e-01 8.6471e-01 1.3529e-01 1.0000e-10 1.0000e-10 2.2094e-03 1.9697e-02
|
||||
2.2000e-02 -8.4540e+00 9.9270e-02 9.0073e-01 8.6230e-01 1.3770e-01 1.0000e-10 1.0000e-10 2.2793e-03 2.0681e-02
|
||||
2.3000e-02 -8.4607e+00 9.7747e-02 9.0225e-01 8.5991e-01 1.4009e-01 1.0000e-10 1.0000e-10 2.3472e-03 2.1666e-02
|
||||
2.4000e-02 -8.4672e+00 9.6283e-02 9.0372e-01 8.5754e-01 1.4246e-01 1.0000e-10 1.0000e-10 2.4132e-03 2.2650e-02
|
||||
2.5000e-02 -8.4735e+00 9.4874e-02 9.0513e-01 8.5520e-01 1.4480e-01 1.0000e-10 1.0000e-10 2.4774e-03 2.3635e-02
|
||||
2.6000e-02 -8.4797e+00 9.3517e-02 9.0648e-01 8.5289e-01 1.4711e-01 1.0000e-10 1.0000e-10 2.5400e-03 2.4621e-02
|
||||
2.7000e-02 -8.4857e+00 9.2208e-02 9.0779e-01 8.5060e-01 1.4940e-01 1.0000e-10 1.0000e-10 2.6009e-03 2.5606e-02
|
||||
2.8000e-02 -8.4915e+00 9.0944e-02 9.0906e-01 8.4833e-01 1.5167e-01 1.0000e-10 1.0000e-10 2.6603e-03 2.6592e-02
|
||||
2.9000e-02 -8.4973e+00 8.9723e-02 9.1028e-01 8.4608e-01 1.5392e-01 1.0000e-10 1.0000e-10 2.7182e-03 2.7578e-02
|
||||
3.0000e-02 -8.5029e+00 8.8542e-02 9.1146e-01 8.4386e-01 1.5614e-01 1.0000e-10 1.0000e-10 2.7748e-03 2.8564e-02
|
||||
3.1000e-02 -8.5084e+00 8.7400e-02 9.1260e-01 8.4166e-01 1.5834e-01 1.0000e-10 1.0000e-10 2.8300e-03 2.9550e-02
|
||||
3.2000e-02 -8.5137e+00 8.6294e-02 9.1371e-01 8.3947e-01 1.6053e-01 1.0000e-10 1.0000e-10 2.8840e-03 3.0536e-02
|
||||
3.3000e-02 -8.5190e+00 8.5221e-02 9.1478e-01 8.3731e-01 1.6269e-01 1.0000e-10 1.0000e-10 2.9367e-03 3.1523e-02
|
||||
3.4000e-02 -8.5241e+00 8.4182e-02 9.1582e-01 8.3516e-01 1.6484e-01 1.0000e-10 1.0000e-10 2.9883e-03 3.2510e-02
|
||||
3.5000e-02 -8.5292e+00 8.3173e-02 9.1683e-01 8.3304e-01 1.6696e-01 1.0000e-10 1.0000e-10 3.0388e-03 3.3497e-02
|
||||
3.6000e-02 -8.5341e+00 8.2193e-02 9.1781e-01 8.3093e-01 1.6907e-01 1.0000e-10 1.0000e-10 3.0882e-03 3.4484e-02
|
||||
3.7000e-02 -8.5390e+00 8.1241e-02 9.1876e-01 8.2884e-01 1.7116e-01 1.0000e-10 1.0000e-10 3.1366e-03 3.5472e-02
|
||||
3.8000e-02 -8.5437e+00 8.0316e-02 9.1968e-01 8.2677e-01 1.7323e-01 1.0000e-10 1.0000e-10 3.1840e-03 3.6459e-02
|
||||
3.9000e-02 -8.5484e+00 7.9416e-02 9.2058e-01 8.2471e-01 1.7529e-01 1.0000e-10 1.0000e-10 3.2304e-03 3.7447e-02
|
||||
4.0000e-02 -8.5529e+00 7.8540e-02 9.2146e-01 8.2267e-01 1.7733e-01 1.0000e-10 1.0000e-10 3.2760e-03 3.8435e-02
|
||||
4.1000e-02 -8.5574e+00 7.7688e-02 9.2231e-01 8.2065e-01 1.7935e-01 1.0000e-10 1.0000e-10 3.3206e-03 3.9423e-02
|
||||
4.2000e-02 -8.5618e+00 7.6857e-02 9.2314e-01 8.1865e-01 1.8135e-01 1.0000e-10 1.0000e-10 3.3645e-03 4.0411e-02
|
||||
4.3000e-02 -8.5662e+00 7.6048e-02 9.2395e-01 8.1665e-01 1.8335e-01 1.0000e-10 1.0000e-10 3.4075e-03 4.1399e-02
|
||||
4.4000e-02 -8.5704e+00 7.5259e-02 9.2474e-01 8.1468e-01 1.8532e-01 1.0000e-10 1.0000e-10 3.4497e-03 4.2388e-02
|
||||
4.5000e-02 -8.5746e+00 7.4489e-02 9.2551e-01 8.1272e-01 1.8728e-01 1.0000e-10 1.0000e-10 3.4911e-03 4.3376e-02
|
||||
4.6000e-02 -8.5787e+00 7.3738e-02 9.2626e-01 8.1077e-01 1.8923e-01 1.0000e-10 1.0000e-10 3.5318e-03 4.4365e-02
|
||||
4.7000e-02 -8.5827e+00 7.3005e-02 9.2699e-01 8.0884e-01 1.9116e-01 1.0000e-10 1.0000e-10 3.5718e-03 4.5354e-02
|
||||
4.8000e-02 -8.5867e+00 7.2290e-02 9.2771e-01 8.0692e-01 1.9308e-01 1.0000e-10 1.0000e-10 3.6111e-03 4.6343e-02
|
||||
4.9000e-02 -8.5906e+00 7.1590e-02 9.2841e-01 8.0502e-01 1.9498e-01 1.0000e-10 1.0000e-10 3.6498e-03 4.7332e-02
|
||||
5.0000e-02 -8.5945e+00 7.0907e-02 9.2909e-01 8.0313e-01 1.9687e-01 1.0000e-10 1.0000e-10 3.6878e-03 4.8321e-02
|
||||
5.1000e-02 -8.5982e+00 7.0239e-02 9.2976e-01 8.0125e-01 1.9875e-01 1.0000e-10 1.0000e-10 3.7252e-03 4.9310e-02
|
||||
5.2000e-02 -8.6020e+00 6.9586e-02 9.3041e-01 7.9939e-01 2.0061e-01 1.0000e-10 1.0000e-10 3.7619e-03 5.0300e-02
|
||||
5.3000e-02 -8.6056e+00 6.8947e-02 9.3105e-01 7.9753e-01 2.0247e-01 1.0000e-10 1.0000e-10 3.7981e-03 5.1289e-02
|
||||
5.4000e-02 -8.6092e+00 6.8322e-02 9.3168e-01 7.9570e-01 2.0430e-01 1.0000e-10 1.0000e-10 3.8337e-03 5.2279e-02
|
||||
5.5000e-02 -8.6128e+00 6.7710e-02 9.3229e-01 7.9387e-01 2.0613e-01 1.0000e-10 1.0000e-10 3.8688e-03 5.3269e-02
|
||||
5.6000e-02 -8.6163e+00 6.7111e-02 9.3289e-01 7.9206e-01 2.0794e-01 1.0000e-10 1.0000e-10 3.9033e-03 5.4258e-02
|
||||
5.7000e-02 -8.6198e+00 6.6524e-02 9.3348e-01 7.9026e-01 2.0974e-01 1.0000e-10 1.0000e-10 3.9373e-03 5.5248e-02
|
||||
5.8000e-02 -8.6232e+00 6.5950e-02 9.3405e-01 7.8847e-01 2.1153e-01 1.0000e-10 1.0000e-10 3.9708e-03 5.6238e-02
|
||||
5.9000e-02 -8.6265e+00 6.5386e-02 9.3461e-01 7.8669e-01 2.1331e-01 1.0000e-10 1.0000e-10 4.0037e-03 5.7228e-02
|
||||
6.0000e-02 -8.6298e+00 6.4834e-02 9.3517e-01 7.8492e-01 2.1508e-01 1.0000e-10 1.0000e-10 4.0362e-03 5.8219e-02
|
||||
6.1000e-02 -8.6331e+00 6.4293e-02 9.3571e-01 7.8317e-01 2.1683e-01 1.0000e-10 1.0000e-10 4.0683e-03 5.9209e-02
|
||||
6.2000e-02 -8.6363e+00 6.3762e-02 9.3624e-01 7.8142e-01 2.1858e-01 1.0000e-10 1.0000e-10 4.0999e-03 6.0199e-02
|
||||
6.3000e-02 -8.6395e+00 6.3242e-02 9.3676e-01 7.7969e-01 2.2031e-01 1.0000e-10 1.0000e-10 4.1310e-03 6.1190e-02
|
||||
6.4000e-02 -8.6426e+00 6.2731e-02 9.3727e-01 7.7797e-01 2.2203e-01 1.0000e-10 1.0000e-10 4.1617e-03 6.2180e-02
|
||||
6.5000e-02 -8.6457e+00 6.2230e-02 9.3777e-01 7.7626e-01 2.2374e-01 1.0000e-10 1.0000e-10 4.1920e-03 6.3171e-02
|
||||
6.6000e-02 -8.6487e+00 6.1738e-02 9.3826e-01 7.7456e-01 2.2544e-01 1.0000e-10 1.0000e-10 4.2218e-03 6.4162e-02
|
||||
6.7000e-02 -8.6517e+00 6.1255e-02 9.3875e-01 7.7287e-01 2.2713e-01 1.0000e-10 1.0000e-10 4.2513e-03 6.5153e-02
|
||||
6.8000e-02 -8.6547e+00 6.0780e-02 9.3922e-01 7.7119e-01 2.2881e-01 1.0000e-10 1.0000e-10 4.2804e-03 6.6144e-02
|
||||
6.9000e-02 -8.6576e+00 6.0314e-02 9.3969e-01 7.6952e-01 2.3048e-01 1.0000e-10 1.0000e-10 4.3091e-03 6.7135e-02
|
||||
7.0000e-02 -8.6605e+00 5.9857e-02 9.4014e-01 7.6786e-01 2.3214e-01 1.0000e-10 1.0000e-10 4.3374e-03 6.8126e-02
|
||||
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 4.5769e-03 7.7049e-02
|
||||
8.0000e-02 -8.6876e+00 5.5684e-02 9.4432e-01 7.5178e-01 2.4822e-01 1.0000e-10 1.0000e-10 4.6019e-03 7.8040e-02
|
||||
8.1000e-02 -8.6901e+00 5.5303e-02 9.4470e-01 7.5023e-01 2.4977e-01 1.0000e-10 1.0000e-10 4.6266e-03 7.9032e-02
|
||||
8.2000e-02 -8.6926e+00 5.4928e-02 9.4507e-01 7.4868e-01 2.5132e-01 1.0000e-10 1.0000e-10 4.6511e-03 8.0024e-02
|
||||
8.3000e-02 -8.6951e+00 5.4559e-02 9.4544e-01 7.4714e-01 2.5286e-01 1.0000e-10 1.0000e-10 4.6752e-03 8.1016e-02
|
||||
8.4000e-02 -8.6976e+00 5.4196e-02 9.4580e-01 7.4560e-01 2.5440e-01 1.0000e-10 1.0000e-10 4.6991e-03 8.2008e-02
|
||||
8.5000e-02 -8.7000e+00 5.3837e-02 9.4616e-01 7.4408e-01 2.5592e-01 1.0000e-10 1.0000e-10 4.7228e-03 8.3000e-02
|
||||
8.6000e-02 -8.7024e+00 5.3485e-02 9.4652e-01 7.4256e-01 2.5744e-01 1.0000e-10 1.0000e-10 4.7461e-03 8.3992e-02
|
||||
8.7000e-02 -8.7047e+00 5.3137e-02 9.4686e-01 7.4106e-01 2.5894e-01 1.0000e-10 1.0000e-10 4.7693e-03 8.4984e-02
|
||||
8.8000e-02 -8.7071e+00 5.2795e-02 9.4721e-01 7.3956e-01 2.6044e-01 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 7.2641e-01 2.7359e-01 1.0000e-10 1.0000e-10 4.9873e-03 9.4910e-02
|
||||
9.8000e-02 -8.7292e+00 4.9627e-02 9.5037e-01 7.2499e-01 2.7501e-01 1.0000e-10 1.0000e-10 5.0079e-03 9.5903e-02
|
||||
9.9000e-02 -8.7313e+00 4.9334e-02 9.5067e-01 7.2357e-01 2.7643e-01 1.0000e-10 1.0000e-10 5.0283e-03 9.6895e-02
|
||||
1.0000e-01 -8.7334e+00 4.9044e-02 9.5096e-01 7.2216e-01 2.7784e-01 1.0000e-10 1.0000e-10 5.0485e-03 9.7888e-02
|
||||
1.0000e-01 -8.7334e+00 4.9044e-02 9.5096e-01 7.2216e-01 2.7784e-01 1.0000e-10 1.0000e-10 5.0485e-03 9.7888e-02
|
||||
2.0000e-01 -8.8746e+00 3.1529e-02 9.6847e-01 6.0843e-01 3.9157e-01 1.0000e-10 1.0000e-10 6.4250e-03 1.9735e-01
|
||||
3.0000e-01 -8.9515e+00 2.3611e-02 9.7639e-01 5.2912e-01 4.7088e-01 1.0000e-10 1.0000e-10 7.1824e-03 2.9701e-01
|
||||
4.0000e-01 -9.0015e+00 1.8992e-02 9.8101e-01 4.6954e-01 5.3046e-01 1.0000e-10 1.0000e-10 7.6814e-03 3.9677e-01
|
||||
5.0000e-01 -9.0371e+00 1.5935e-02 9.8407e-01 4.2272e-01 5.7728e-01 1.0000e-10 1.0000e-10 8.0411e-03 4.9659e-01
|
||||
6.0000e-01 -9.0640e+00 1.3750e-02 9.8625e-01 3.8479e-01 6.1521e-01 1.0000e-10 1.0000e-10 8.3153e-03 5.9645e-01
|
||||
7.0000e-01 -9.0851e+00 1.2105e-02 9.8790e-01 3.5335e-01 6.4665e-01 1.0000e-10 1.0000e-10 8.5323e-03 6.9633e-01
|
||||
8.0000e-01 -9.1022e+00 1.0819e-02 9.8918e-01 3.2680e-01 6.7320e-01 1.0000e-10 1.0000e-10 8.7090e-03 7.9623e-01
|
||||
9.0000e-01 -9.1162e+00 9.7855e-03 9.9021e-01 3.0406e-01 6.9594e-01 1.0000e-10 1.0000e-10 8.8560e-03 8.9615e-01
|
||||
1.0000e+00 -9.1281e+00 8.9352e-03 9.9106e-01 2.8435e-01 7.1565e-01 1.0000e-10 1.0000e-10 8.9804e-03 9.9608e-01
|
||||
1.1000e+00 -9.1382e+00 8.2229e-03 9.9178e-01 2.6708e-01 7.3292e-01 1.0000e-10 1.0000e-10 9.0872e-03 1.0960e+00
|
||||
1.2000e+00 -9.1470e+00 7.6172e-03 9.9238e-01 2.5183e-01 7.4817e-01 1.0000e-10 1.0000e-10 9.1799e-03 1.1960e+00
|
||||
1.3000e+00 -9.1547e+00 7.0957e-03 9.9290e-01 2.3825e-01 7.6175e-01 1.0000e-10 1.0000e-10 9.2612e-03 1.2959e+00
|
||||
1.4000e+00 -9.1614e+00 6.6418e-03 9.9336e-01 2.2608e-01 7.7392e-01 1.0000e-10 1.0000e-10 9.3332e-03 1.3959e+00
|
||||
1.5000e+00 -9.1674e+00 6.2431e-03 9.9376e-01 2.1511e-01 7.8489e-01 1.0000e-10 1.0000e-10 9.3973e-03 1.4958e+00
|
||||
1.6000e+00 -9.1728e+00 5.8899e-03 9.9411e-01 2.0516e-01 7.9484e-01 1.0000e-10 1.0000e-10 9.4548e-03 1.5958e+00
|
||||
1.7000e+00 -9.1776e+00 5.5749e-03 9.9443e-01 1.9610e-01 8.0390e-01 1.0000e-10 1.0000e-10 9.5068e-03 1.6958e+00
|
||||
1.8000e+00 -9.1820e+00 5.2921e-03 9.9471e-01 1.8782e-01 8.1218e-01 1.0000e-10 1.0000e-10 9.5539e-03 1.7957e+00
|
||||
1.9000e+00 -9.1860e+00 5.0369e-03 9.9496e-01 1.8021e-01 8.1979e-01 1.0000e-10 1.0000e-10 9.5968e-03 1.8957e+00
|
||||
2.0000e+00 -9.1896e+00 4.8052e-03 9.9519e-01 1.7320e-01 8.2680e-01 1.0000e-10 1.0000e-10 9.6361e-03 1.9957e+00
|
||||
2.1000e+00 -9.1929e+00 4.5941e-03 9.9541e-01 1.6672e-01 8.3328e-01 1.0000e-10 1.0000e-10 9.6722e-03 2.0957e+00
|
||||
2.2000e+00 -9.1960e+00 4.4009e-03 9.9560e-01 1.6071e-01 8.3929e-01 1.0000e-10 1.0000e-10 9.7055e-03 2.1957e+00
|
||||
2.3000e+00 -9.1988e+00 4.2233e-03 9.9578e-01 1.5512e-01 8.4488e-01 1.0000e-10 1.0000e-10 9.7364e-03 2.2956e+00
|
||||
2.4000e+00 -9.2015e+00 4.0596e-03 9.9594e-01 1.4990e-01 8.5010e-01 1.0000e-10 1.0000e-10 9.7650e-03 2.3956e+00
|
||||
2.5000e+00 -9.2039e+00 3.9082e-03 9.9609e-01 1.4503e-01 8.5497e-01 1.0000e-10 1.0000e-10 9.7916e-03 2.4956e+00
|
||||
2.6000e+00 -9.2062e+00 3.7677e-03 9.9623e-01 1.4047e-01 8.5953e-01 1.0000e-10 1.0000e-10 9.8164e-03 2.5956e+00
|
||||
2.7000e+00 -9.2083e+00 3.6370e-03 9.9636e-01 1.3618e-01 8.6382e-01 1.0000e-10 1.0000e-10 9.8396e-03 2.6956e+00
|
||||
2.8000e+00 -9.2103e+00 3.5151e-03 9.9648e-01 1.3216e-01 8.6784e-01 1.0000e-10 1.0000e-10 9.8614e-03 2.7956e+00
|
||||
2.9000e+00 -9.2122e+00 3.4011e-03 9.9660e-01 1.2836e-01 8.7164e-01 1.0000e-10 1.0000e-10 9.8818e-03 2.8955e+00
|
||||
3.0000e+00 -9.2139e+00 3.2944e-03 9.9671e-01 1.2478e-01 8.7522e-01 1.0000e-10 1.0000e-10 9.9010e-03 2.9955e+00
|
||||
3.1000e+00 -9.2156e+00 3.1941e-03 9.9681e-01 1.2139e-01 8.7861e-01 1.0000e-10 1.0000e-10 9.9191e-03 3.0955e+00
|
||||
3.2000e+00 -9.2171e+00 3.0998e-03 9.9690e-01 1.1818e-01 8.8182e-01 1.0000e-10 1.0000e-10 9.9363e-03 3.1955e+00
|
||||
3.3000e+00 -9.2186e+00 3.0109e-03 9.9699e-01 1.1514e-01 8.8486e-01 1.0000e-10 1.0000e-10 9.9524e-03 3.2955e+00
|
||||
3.4000e+00 -9.2200e+00 2.9270e-03 9.9707e-01 1.1225e-01 8.8775e-01 1.0000e-10 1.0000e-10 9.9678e-03 3.3955e+00
|
||||
3.5000e+00 -9.2213e+00 2.8476e-03 9.9715e-01 1.0950e-01 8.9050e-01 1.0000e-10 1.0000e-10 9.9823e-03 3.4955e+00
|
||||
3.6000e+00 -9.2226e+00 2.7725e-03 9.9723e-01 1.0688e-01 8.9312e-01 1.0000e-10 1.0000e-10 9.9961e-03 3.5955e+00
|
||||
3.7000e+00 -9.2238e+00 2.7012e-03 9.9730e-01 1.0439e-01 8.9561e-01 1.0000e-10 1.0000e-10 1.0009e-02 3.6955e+00
|
||||
3.8000e+00 -9.2249e+00 2.6335e-03 9.9737e-01 1.0201e-01 8.9799e-01 1.0000e-10 1.0000e-10 1.0022e-02 3.7955e+00
|
||||
3.9000e+00 -9.2260e+00 2.5691e-03 9.9743e-01 9.9738e-02 9.0026e-01 1.0000e-10 1.0000e-10 1.0034e-02 3.8955e+00
|
||||
4.0000e+00 -9.2270e+00 2.5078e-03 9.9749e-01 9.7564e-02 9.0244e-01 1.0000e-10 1.0000e-10 1.0045e-02 3.9954e+00
|
||||
4.1000e+00 -9.2280e+00 2.4494e-03 9.9755e-01 9.5483e-02 9.0452e-01 1.0000e-10 1.0000e-10 1.0056e-02 4.0954e+00
|
||||
4.2000e+00 -9.2289e+00 2.3936e-03 9.9761e-01 9.3489e-02 9.0651e-01 1.0000e-10 1.0000e-10 1.0066e-02 4.1954e+00
|
||||
4.3000e+00 -9.2298e+00 2.3404e-03 9.9766e-01 9.1577e-02 9.0842e-01 1.0000e-10 1.0000e-10 1.0076e-02 4.2954e+00
|
||||
4.4000e+00 -9.2307e+00 2.2894e-03 9.9771e-01 8.9742e-02 9.1026e-01 1.0000e-10 1.0000e-10 1.0086e-02 4.3954e+00
|
||||
4.5000e+00 -9.2315e+00 2.2406e-03 9.9776e-01 8.7979e-02 9.1202e-01 1.0000e-10 1.0000e-10 1.0095e-02 4.4954e+00
|
||||
4.6000e+00 -9.2323e+00 2.1939e-03 9.9781e-01 8.6284e-02 9.1372e-01 1.0000e-10 1.0000e-10 1.0104e-02 4.5954e+00
|
||||
4.7000e+00 -9.2331e+00 2.1491e-03 9.9785e-01 8.4653e-02 9.1535e-01 1.0000e-10 1.0000e-10 1.0112e-02 4.6954e+00
|
||||
4.8000e+00 -9.2338e+00 2.1060e-03 9.9789e-01 8.3083e-02 9.1692e-01 1.0000e-10 1.0000e-10 1.0121e-02 4.7954e+00
|
||||
4.9000e+00 -9.2345e+00 2.0647e-03 9.9794e-01 8.1570e-02 9.1843e-01 1.0000e-10 1.0000e-10 1.0128e-02 4.8954e+00
|
||||
5.0000e+00 -9.2352e+00 2.0249e-03 9.9798e-01 8.0112e-02 9.1989e-01 1.0000e-10 1.0000e-10 1.0136e-02 4.9954e+00
|
||||
5.1000e+00 -9.2359e+00 1.9867e-03 9.9801e-01 7.8704e-02 9.2130e-01 1.0000e-10 1.0000e-10 1.0143e-02 5.0954e+00
|
||||
5.2000e+00 -9.2365e+00 1.9499e-03 9.9805e-01 7.7346e-02 9.2265e-01 1.0000e-10 1.0000e-10 1.0150e-02 5.1954e+00
|
||||
5.3000e+00 -9.2371e+00 1.9144e-03 9.9809e-01 7.6033e-02 9.2397e-01 1.0000e-10 1.0000e-10 1.0157e-02 5.2954e+00
|
||||
5.4000e+00 -9.2377e+00 1.8802e-03 9.9812e-01 7.4765e-02 9.2524e-01 1.0000e-10 1.0000e-10 1.0163e-02 5.3954e+00
|
||||
5.5000e+00 -9.2383e+00 1.8472e-03 9.9815e-01 7.3538e-02 9.2646e-01 1.0000e-10 1.0000e-10 1.0170e-02 5.4954e+00
|
||||
5.6000e+00 -9.2388e+00 1.8153e-03 9.9818e-01 7.2350e-02 9.2765e-01 1.0000e-10 1.0000e-10 1.0176e-02 5.5954e+00
|
||||
5.7000e+00 -9.2393e+00 1.7845e-03 9.9822e-01 7.1201e-02 9.2880e-01 1.0000e-10 1.0000e-10 1.0182e-02 5.6954e+00
|
||||
5.8000e+00 -9.2398e+00 1.7548e-03 9.9825e-01 7.0087e-02 9.2991e-01 1.0000e-10 1.0000e-10 1.0187e-02 5.7954e+00
|
||||
5.9000e+00 -9.2403e+00 1.7260e-03 9.9827e-01 6.9008e-02 9.3099e-01 1.0000e-10 1.0000e-10 1.0193e-02 5.8954e+00
|
||||
6.0000e+00 -9.2408e+00 1.6982e-03 9.9830e-01 6.7962e-02 9.3204e-01 1.0000e-10 1.0000e-10 1.0198e-02 5.9954e+00
|
||||
6.1000e+00 -9.2413e+00 1.6712e-03 9.9833e-01 6.6947e-02 9.3305e-01 1.0000e-10 1.0000e-10 1.0204e-02 6.0953e+00
|
||||
6.2000e+00 -9.2417e+00 1.6451e-03 9.9835e-01 6.5961e-02 9.3404e-01 1.0000e-10 1.0000e-10 1.0209e-02 6.1953e+00
|
||||
6.3000e+00 -9.2422e+00 1.6198e-03 9.9838e-01 6.5005e-02 9.3500e-01 1.0000e-10 1.0000e-10 1.0213e-02 6.2953e+00
|
||||
6.4000e+00 -9.2426e+00 1.5952e-03 9.9840e-01 6.4076e-02 9.3592e-01 1.0000e-10 1.0000e-10 1.0218e-02 6.3953e+00
|
||||
6.5000e+00 -9.2430e+00 1.5714e-03 9.9843e-01 6.3173e-02 9.3683e-01 1.0000e-10 1.0000e-10 1.0223e-02 6.4953e+00
|
||||
6.6000e+00 -9.2434e+00 1.5483e-03 9.9845e-01 6.2295e-02 9.3771e-01 1.0000e-10 1.0000e-10 1.0227e-02 6.5953e+00
|
||||
6.7000e+00 -9.2438e+00 1.5258e-03 9.9847e-01 6.1441e-02 9.3856e-01 1.0000e-10 1.0000e-10 1.0232e-02 6.6953e+00
|
||||
6.8000e+00 -9.2442e+00 1.5040e-03 9.9850e-01 6.0610e-02 9.3939e-01 1.0000e-10 1.0000e-10 1.0236e-02 6.7953e+00
|
||||
6.9000e+00 -9.2446e+00 1.4829e-03 9.9852e-01 5.9802e-02 9.4020e-01 1.0000e-10 1.0000e-10 1.0240e-02 6.8953e+00
|
||||
7.0000e+00 -9.2449e+00 1.4623e-03 9.9854e-01 5.9015e-02 9.4099e-01 1.0000e-10 1.0000e-10 1.0244e-02 6.9953e+00
|
||||
7.1000e+00 -9.2453e+00 1.4422e-03 9.9856e-01 5.8248e-02 9.4175e-01 1.0000e-10 1.0000e-10 1.0248e-02 7.0953e+00
|
||||
7.2000e+00 -9.2456e+00 1.4227e-03 9.9858e-01 5.7501e-02 9.4250e-01 1.0000e-10 1.0000e-10 1.0252e-02 7.1953e+00
|
||||
7.3000e+00 -9.2459e+00 1.4038e-03 9.9860e-01 5.6773e-02 9.4323e-01 1.0000e-10 1.0000e-10 1.0255e-02 7.2953e+00
|
||||
7.4000e+00 -9.2463e+00 1.3853e-03 9.9861e-01 5.6063e-02 9.4394e-01 1.0000e-10 1.0000e-10 1.0259e-02 7.3953e+00
|
||||
7.5000e+00 -9.2466e+00 1.3673e-03 9.9863e-01 5.5370e-02 9.4463e-01 1.0000e-10 1.0000e-10 1.0262e-02 7.4953e+00
|
||||
7.6000e+00 -9.2469e+00 1.3498e-03 9.9865e-01 5.4695e-02 9.4530e-01 1.0000e-10 1.0000e-10 1.0266e-02 7.5953e+00
|
||||
7.7000e+00 -9.2472e+00 1.3327e-03 9.9867e-01 5.4036e-02 9.4596e-01 1.0000e-10 1.0000e-10 1.0269e-02 7.6953e+00
|
||||
7.8000e+00 -9.2475e+00 1.3160e-03 9.9868e-01 5.3392e-02 9.4661e-01 1.0000e-10 1.0000e-10 1.0273e-02 7.7953e+00
|
||||
7.9000e+00 -9.2478e+00 1.2998e-03 9.9870e-01 5.2764e-02 9.4724e-01 1.0000e-10 1.0000e-10 1.0276e-02 7.8953e+00
|
||||
8.0000e+00 -9.2480e+00 1.2840e-03 9.9872e-01 5.2150e-02 9.4785e-01 1.0000e-10 1.0000e-10 1.0279e-02 7.9953e+00
|
||||
8.1000e+00 -9.2483e+00 1.2685e-03 9.9873e-01 5.1551e-02 9.4845e-01 1.0000e-10 1.0000e-10 1.0282e-02 8.0953e+00
|
||||
8.2000e+00 -9.2486e+00 1.2534e-03 9.9875e-01 5.0965e-02 9.4903e-01 1.0000e-10 1.0000e-10 1.0285e-02 8.1953e+00
|
||||
8.3000e+00 -9.2488e+00 1.2386e-03 9.9876e-01 5.0392e-02 9.4961e-01 1.0000e-10 1.0000e-10 1.0288e-02 8.2953e+00
|
||||
8.4000e+00 -9.2491e+00 1.2242e-03 9.9878e-01 4.9832e-02 9.5017e-01 1.0000e-10 1.0000e-10 1.0290e-02 8.3953e+00
|
||||
8.5000e+00 -9.2493e+00 1.2102e-03 9.9879e-01 4.9285e-02 9.5072e-01 1.0000e-10 1.0000e-10 1.0293e-02 8.4953e+00
|
||||
8.6000e+00 -9.2496e+00 1.1964e-03 9.9880e-01 4.8749e-02 9.5125e-01 1.0000e-10 1.0000e-10 1.0296e-02 8.5953e+00
|
||||
8.7000e+00 -9.2498e+00 1.1830e-03 9.9882e-01 4.8225e-02 9.5178e-01 1.0000e-10 1.0000e-10 1.0299e-02 8.6953e+00
|
||||
8.8000e+00 -9.2500e+00 1.1698e-03 9.9883e-01 4.7712e-02 9.5229e-01 1.0000e-10 1.0000e-10 1.0301e-02 8.7953e+00
|
||||
8.9000e+00 -9.2503e+00 1.1570e-03 9.9884e-01 4.7209e-02 9.5279e-01 1.0000e-10 1.0000e-10 1.0304e-02 8.8953e+00
|
||||
9.0000e+00 -9.2505e+00 1.1444e-03 9.9886e-01 4.6718e-02 9.5328e-01 1.0000e-10 1.0000e-10 1.0306e-02 8.9953e+00
|
||||
9.1000e+00 -9.2507e+00 1.1321e-03 9.9887e-01 4.6236e-02 9.5376e-01 1.0000e-10 1.0000e-10 1.0309e-02 9.0953e+00
|
||||
9.2000e+00 -9.2509e+00 1.1201e-03 9.9888e-01 4.5764e-02 9.5424e-01 1.0000e-10 1.0000e-10 1.0311e-02 9.1953e+00
|
||||
9.3000e+00 -9.2511e+00 1.1083e-03 9.9889e-01 4.5302e-02 9.5470e-01 1.0000e-10 1.0000e-10 1.0313e-02 9.2953e+00
|
||||
9.4000e+00 -9.2513e+00 1.0967e-03 9.9890e-01 4.4849e-02 9.5515e-01 1.0000e-10 1.0000e-10 1.0316e-02 9.3953e+00
|
||||
9.5000e+00 -9.2515e+00 1.0854e-03 9.9891e-01 4.4405e-02 9.5560e-01 1.0000e-10 1.0000e-10 1.0318e-02 9.4953e+00
|
||||
9.6000e+00 -9.2517e+00 1.0744e-03 9.9893e-01 4.3969e-02 9.5603e-01 1.0000e-10 1.0000e-10 1.0320e-02 9.5953e+00
|
||||
9.7000e+00 -9.2519e+00 1.0635e-03 9.9894e-01 4.3543e-02 9.5646e-01 1.0000e-10 1.0000e-10 1.0322e-02 9.6953e+00
|
||||
9.8000e+00 -9.2521e+00 1.0529e-03 9.9895e-01 4.3124e-02 9.5688e-01 1.0000e-10 1.0000e-10 1.0324e-02 9.7953e+00
|
||||
9.9000e+00 -9.2523e+00 1.0425e-03 9.9896e-01 4.2713e-02 9.5729e-01 1.0000e-10 1.0000e-10 1.0326e-02 9.8953e+00
|
||||
1.0000e+01 -9.2525e+00 1.0323e-03 9.9897e-01 4.2310e-02 9.5769e-01 1.0000e-10 1.0000e-10 1.0328e-02 9.9953e+00
|
||||
68
ex11
Normal file
68
ex11
Normal file
@ -0,0 +1,68 @@
|
||||
PRINT
|
||||
# -status false
|
||||
TITLE Example 11.--Transport and ion exchange.
|
||||
SOLUTION 0 CaCl2
|
||||
units mmol/kgw
|
||||
temp 25.0
|
||||
pH 7.0 charge
|
||||
pe 12.5 O2(g) -0.68
|
||||
Ca 0.6
|
||||
Cl 1.2
|
||||
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
|
||||
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
|
||||
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
|
||||
TRANSPORT
|
||||
-cells 40
|
||||
-length 0.002
|
||||
-shifts 120
|
||||
-time_step 720.0
|
||||
-flow_direction forward
|
||||
-boundary_cond flux flux
|
||||
-diffc 0.0e-9
|
||||
-dispersivity 0.002
|
||||
-correct_disp true
|
||||
-punch 40
|
||||
-punch_frequency 1
|
||||
-print 40
|
||||
-print_frequency 20
|
||||
SELECTED_OUTPUT
|
||||
-file ex11trn.sel
|
||||
-reset false
|
||||
-step
|
||||
-totals Na Cl K Ca
|
||||
END
|
||||
125
ex11adv.sel
Normal file
125
ex11adv.sel
Normal file
@ -0,0 +1,125 @@
|
||||
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 7.0494e-04 2.4753e-04 1.9125e+00
|
||||
77 2.1968e-14 1.2000e-03 9.6079e-05 5.5196e-04 1.9375e+00
|
||||
78 4.1771e-16 1.2000e-03 9.1269e-06 5.9544e-04 1.9625e+00
|
||||
79 7.6748e-18 1.2000e-03 8.3782e-07 5.9958e-04 1.9875e+00
|
||||
80 1.4057e-19 1.2000e-03 7.6671e-08 5.9996e-04 2.0125e+00
|
||||
81 2.5740e-21 1.2000e-03 7.0147e-09 6.0000e-04 2.0375e+00
|
||||
82 4.7052e-23 1.2000e-03 6.4179e-10 6.0000e-04 2.0625e+00
|
||||
83 8.2642e-25 1.2000e-03 5.8721e-11 6.0000e-04 2.0875e+00
|
||||
84 0.0000e+00 1.2000e-03 5.3731e-12 6.0000e-04 2.1125e+00
|
||||
85 0.0000e+00 1.2000e-03 4.9168e-13 6.0000e-04 2.1375e+00
|
||||
86 0.0000e+00 1.2000e-03 4.4995e-14 6.0000e-04 2.1625e+00
|
||||
87 0.0000e+00 1.2000e-03 4.1178e-15 6.0000e-04 2.1875e+00
|
||||
88 0.0000e+00 1.2000e-03 3.7688e-16 6.0000e-04 2.2125e+00
|
||||
89 0.0000e+00 1.2000e-03 3.4497e-17 6.0000e-04 2.2375e+00
|
||||
90 0.0000e+00 1.2000e-03 3.1577e-18 6.0000e-04 2.2625e+00
|
||||
91 0.0000e+00 1.2000e-03 2.8907e-19 6.0000e-04 2.2875e+00
|
||||
92 0.0000e+00 1.2000e-03 2.6465e-20 6.0000e-04 2.3125e+00
|
||||
93 0.0000e+00 1.2000e-03 2.4231e-21 6.0000e-04 2.3375e+00
|
||||
94 0.0000e+00 1.2000e-03 2.2183e-22 6.0000e-04 2.3625e+00
|
||||
95 0.0000e+00 1.2000e-03 2.0287e-23 6.0000e-04 2.3875e+00
|
||||
96 0.0000e+00 1.2000e-03 1.8364e-24 6.0000e-04 2.4125e+00
|
||||
97 0.0000e+00 1.2000e-03 1.5102e-25 6.0000e-04 2.4375e+00
|
||||
98 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.4625e+00
|
||||
99 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.4875e+00
|
||||
100 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.5125e+00
|
||||
101 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.5375e+00
|
||||
102 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.5625e+00
|
||||
103 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.5875e+00
|
||||
104 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.6125e+00
|
||||
105 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.6375e+00
|
||||
106 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.6625e+00
|
||||
107 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.6875e+00
|
||||
108 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.7125e+00
|
||||
109 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.7375e+00
|
||||
110 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.7625e+00
|
||||
111 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.7875e+00
|
||||
112 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.8125e+00
|
||||
113 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.8375e+00
|
||||
114 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.8625e+00
|
||||
115 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.8875e+00
|
||||
116 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.9125e+00
|
||||
117 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.9375e+00
|
||||
118 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.9625e+00
|
||||
119 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.9875e+00
|
||||
120 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 3.0125e+00
|
||||
125
ex11trn.sel
Normal file
125
ex11trn.sel
Normal file
@ -0,0 +1,125 @@
|
||||
step Na Cl K Ca Pore_vol
|
||||
-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 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.7500e-02
|
||||
0 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.2500e-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 3.0997e-22 2.0000e-04 0.0000e+00 2.1250e-01
|
||||
9 1.0000e-03 1.5009e-17 2.0000e-04 0.0000e+00 2.3750e-01
|
||||
10 1.0000e-03 6.3378e-15 2.0000e-04 0.0000e+00 2.6250e-01
|
||||
11 1.0000e-03 4.4948e-13 2.0000e-04 0.0000e+00 2.8750e-01
|
||||
12 1.0000e-03 1.1487e-11 2.0000e-04 0.0000e+00 3.1250e-01
|
||||
13 1.0000e-03 1.5022e-10 2.0000e-04 0.0000e+00 3.3750e-01
|
||||
14 1.0000e-03 1.2225e-09 2.0000e-04 0.0000e+00 3.6250e-01
|
||||
15 1.0000e-03 6.9925e-09 2.0000e-04 0.0000e+00 3.8750e-01
|
||||
16 1.0000e-03 3.0480e-08 2.0000e-04 0.0000e+00 4.1250e-01
|
||||
17 1.0000e-03 1.0717e-07 2.0000e-04 0.0000e+00 4.3750e-01
|
||||
18 1.0000e-03 3.1679e-07 2.0000e-04 0.0000e+00 4.6250e-01
|
||||
19 1.0000e-03 8.1192e-07 2.0000e-04 0.0000e+00 4.8750e-01
|
||||
20 1.0000e-03 1.8478e-06 2.0000e-04 0.0000e+00 5.1250e-01
|
||||
21 1.0000e-03 3.8042e-06 2.0000e-04 0.0000e+00 5.3750e-01
|
||||
22 1.0000e-03 7.1918e-06 2.0000e-04 0.0000e+00 5.6250e-01
|
||||
23 1.0000e-03 1.2635e-05 2.0000e-04 0.0000e+00 5.8750e-01
|
||||
24 1.0000e-03 2.0834e-05 2.0000e-04 0.0000e+00 6.1250e-01
|
||||
25 1.0000e-03 3.2507e-05 2.0000e-04 0.0000e+00 6.3750e-01
|
||||
26 1.0000e-03 4.8325e-05 2.0000e-04 0.0000e+00 6.6250e-01
|
||||
27 1.0000e-03 6.8844e-05 2.0000e-04 0.0000e+00 6.8750e-01
|
||||
28 1.0000e-03 9.4449e-05 2.0000e-04 0.0000e+00 7.1250e-01
|
||||
29 1.0000e-03 1.2532e-04 2.0000e-04 0.0000e+00 7.3750e-01
|
||||
30 1.0000e-03 1.6140e-04 2.0000e-04 0.0000e+00 7.6250e-01
|
||||
31 1.0000e-03 2.0242e-04 2.0000e-04 0.0000e+00 7.8750e-01
|
||||
32 1.0000e-03 2.4790e-04 2.0000e-04 0.0000e+00 8.1250e-01
|
||||
33 9.9999e-04 2.9719e-04 2.0001e-04 0.0000e+00 8.3750e-01
|
||||
34 9.9999e-04 3.4951e-04 2.0001e-04 0.0000e+00 8.6250e-01
|
||||
35 9.9998e-04 4.0403e-04 2.0002e-04 0.0000e+00 8.8750e-01
|
||||
36 9.9996e-04 4.5987e-04 2.0004e-04 0.0000e+00 9.1250e-01
|
||||
37 9.9993e-04 5.1616e-04 2.0007e-04 0.0000e+00 9.3750e-01
|
||||
38 9.9988e-04 5.7209e-04 2.0012e-04 0.0000e+00 9.6250e-01
|
||||
39 9.9979e-04 6.2694e-04 2.0021e-04 0.0000e+00 9.8750e-01
|
||||
40 9.9964e-04 6.8006e-04 2.0036e-04 0.0000e+00 1.0125e+00
|
||||
41 9.9940e-04 7.3093e-04 2.0060e-04 0.0000e+00 1.0375e+00
|
||||
42 9.9902e-04 7.7913e-04 2.0098e-04 0.0000e+00 1.0625e+00
|
||||
43 9.9842e-04 8.2437e-04 2.0158e-04 0.0000e+00 1.0875e+00
|
||||
44 9.9749e-04 8.6644e-04 2.0251e-04 0.0000e+00 1.1125e+00
|
||||
45 9.9606e-04 9.0523e-04 2.0394e-04 0.0000e+00 1.1375e+00
|
||||
46 9.9390e-04 9.4071e-04 2.0610e-04 0.0000e+00 1.1625e+00
|
||||
47 9.9067e-04 9.7294e-04 2.0933e-04 0.0000e+00 1.1875e+00
|
||||
48 9.8590e-04 1.0020e-03 2.1410e-04 0.0000e+00 1.2125e+00
|
||||
49 9.7896e-04 1.0281e-03 2.2104e-04 0.0000e+00 1.2375e+00
|
||||
50 9.6900e-04 1.0513e-03 2.3100e-04 0.0000e+00 1.2625e+00
|
||||
51 9.5496e-04 1.0718e-03 2.4504e-04 0.0000e+00 1.2875e+00
|
||||
52 9.3563e-04 1.0899e-03 2.6437e-04 0.0000e+00 1.3125e+00
|
||||
53 9.0974e-04 1.1058e-03 2.9026e-04 0.0000e+00 1.3375e+00
|
||||
54 8.7620e-04 1.1196e-03 3.2380e-04 0.0000e+00 1.3625e+00
|
||||
55 8.3445e-04 1.1316e-03 3.6555e-04 0.0000e+00 1.3875e+00
|
||||
56 7.8479e-04 1.1420e-03 4.1521e-04 0.0000e+00 1.4125e+00
|
||||
57 7.2845e-04 1.1510e-03 4.7155e-04 3.5277e-28 1.4375e+00
|
||||
58 6.6747e-04 1.1587e-03 5.3253e-04 4.2108e-26 1.4625e+00
|
||||
59 6.0423e-04 1.1652e-03 5.9577e-04 2.1113e-24 1.4875e+00
|
||||
60 5.4107e-04 1.1708e-03 6.5893e-04 9.1531e-23 1.5125e+00
|
||||
61 4.7992e-04 1.1756e-03 7.2008e-04 3.5143e-21 1.5375e+00
|
||||
62 4.2217e-04 1.1796e-03 7.7783e-04 1.2072e-19 1.5625e+00
|
||||
63 3.6873e-04 1.1830e-03 8.3127e-04 3.6941e-18 1.5875e+00
|
||||
64 3.2004e-04 1.1859e-03 8.7996e-04 1.0357e-16 1.6125e+00
|
||||
65 2.7623e-04 1.1883e-03 9.2377e-04 2.6573e-15 1.6375e+00
|
||||
66 2.3720e-04 1.1903e-03 9.6280e-04 6.2721e-14 1.6625e+00
|
||||
67 2.0268e-04 1.1920e-03 9.9732e-04 1.4041e-12 1.6875e+00
|
||||
68 1.7232e-04 1.1934e-03 1.0277e-03 2.9709e-11 1.7125e+00
|
||||
69 1.4570e-04 1.1945e-03 1.0543e-03 5.8657e-10 1.7375e+00
|
||||
70 1.2238e-04 1.1955e-03 1.0776e-03 1.1507e-08 1.7625e+00
|
||||
71 1.0193e-04 1.1963e-03 1.0977e-03 2.0826e-07 1.7875e+00
|
||||
72 8.3815e-05 1.1970e-03 1.1095e-03 3.3299e-06 1.8125e+00
|
||||
73 6.6682e-05 1.1975e-03 1.0249e-03 5.4190e-05 1.8375e+00
|
||||
74 5.0532e-05 1.1980e-03 7.3505e-04 2.0721e-04 1.8625e+00
|
||||
75 3.8797e-05 1.1983e-03 5.3569e-04 3.1276e-04 1.8875e+00
|
||||
76 3.0077e-05 1.1986e-03 4.0212e-04 3.8390e-04 1.9125e+00
|
||||
77 2.3445e-05 1.1989e-03 3.0685e-04 4.3485e-04 1.9375e+00
|
||||
78 1.8340e-05 1.1991e-03 2.3662e-04 4.7252e-04 1.9625e+00
|
||||
79 1.4384e-05 1.1993e-03 1.8380e-04 5.0091e-04 1.9875e+00
|
||||
80 1.1303e-05 1.1994e-03 1.4355e-04 5.2257e-04 2.0125e+00
|
||||
81 8.8949e-06 1.1995e-03 1.1260e-04 5.3925e-04 2.0375e+00
|
||||
82 7.0081e-06 1.1996e-03 8.8613e-05 5.5219e-04 2.0625e+00
|
||||
83 5.5269e-06 1.1997e-03 6.9934e-05 5.6227e-04 2.0875e+00
|
||||
84 4.3622e-06 1.1997e-03 5.5321e-05 5.7016e-04 2.1125e+00
|
||||
85 3.4452e-06 1.1998e-03 4.3847e-05 5.7635e-04 2.1375e+00
|
||||
86 2.7225e-06 1.1998e-03 3.4813e-05 5.8123e-04 2.1625e+00
|
||||
87 2.1523e-06 1.1999e-03 2.7680e-05 5.8508e-04 2.1875e+00
|
||||
88 1.7023e-06 1.1999e-03 2.2038e-05 5.8813e-04 2.2125e+00
|
||||
89 1.3467e-06 1.1999e-03 1.7565e-05 5.9054e-04 2.2375e+00
|
||||
90 1.0658e-06 1.1999e-03 1.4014e-05 5.9246e-04 2.2625e+00
|
||||
91 8.4359e-07 1.1999e-03 1.1192e-05 5.9398e-04 2.2875e+00
|
||||
92 6.6787e-07 1.2000e-03 8.9443e-06 5.9519e-04 2.3125e+00
|
||||
93 5.2883e-07 1.2000e-03 7.1535e-06 5.9616e-04 2.3375e+00
|
||||
94 4.1880e-07 1.2000e-03 5.7250e-06 5.9693e-04 2.3625e+00
|
||||
95 3.3169e-07 1.2000e-03 4.5844e-06 5.9754e-04 2.3875e+00
|
||||
96 2.6273e-07 1.2000e-03 3.6730e-06 5.9803e-04 2.4125e+00
|
||||
97 2.0811e-07 1.2000e-03 2.9442e-06 5.9842e-04 2.4375e+00
|
||||
98 1.6486e-07 1.2000e-03 2.3611e-06 5.9874e-04 2.4625e+00
|
||||
99 1.3060e-07 1.2000e-03 1.8942e-06 5.9899e-04 2.4875e+00
|
||||
100 1.0347e-07 1.2000e-03 1.5202e-06 5.9919e-04 2.5125e+00
|
||||
101 8.1970e-08 1.2000e-03 1.2205e-06 5.9935e-04 2.5375e+00
|
||||
102 6.4939e-08 1.2000e-03 9.8015e-07 5.9948e-04 2.5625e+00
|
||||
103 5.1446e-08 1.2000e-03 7.8736e-07 5.9958e-04 2.5875e+00
|
||||
104 4.0756e-08 1.2000e-03 6.3266e-07 5.9966e-04 2.6125e+00
|
||||
105 3.2287e-08 1.2000e-03 5.0848e-07 5.9973e-04 2.6375e+00
|
||||
106 2.5577e-08 1.2000e-03 4.0877e-07 5.9978e-04 2.6625e+00
|
||||
107 2.0260e-08 1.2000e-03 3.2868e-07 5.9983e-04 2.6875e+00
|
||||
108 1.6048e-08 1.2000e-03 2.6433e-07 5.9986e-04 2.7125e+00
|
||||
109 1.2712e-08 1.2000e-03 2.1262e-07 5.9989e-04 2.7375e+00
|
||||
110 1.0068e-08 1.2000e-03 1.7105e-07 5.9991e-04 2.7625e+00
|
||||
111 7.9740e-09 1.2000e-03 1.3763e-07 5.9993e-04 2.7875e+00
|
||||
112 6.3151e-09 1.2000e-03 1.1076e-07 5.9994e-04 2.8125e+00
|
||||
113 5.0010e-09 1.2000e-03 8.9141e-08 5.9995e-04 2.8375e+00
|
||||
114 3.9601e-09 1.2000e-03 7.1753e-08 5.9996e-04 2.8625e+00
|
||||
115 3.1357e-09 1.2000e-03 5.7764e-08 5.9997e-04 2.8875e+00
|
||||
116 2.4828e-09 1.2000e-03 4.6507e-08 5.9998e-04 2.9125e+00
|
||||
117 1.9657e-09 1.2000e-03 3.7447e-08 5.9998e-04 2.9375e+00
|
||||
118 1.5562e-09 1.2000e-03 3.0156e-08 5.9998e-04 2.9625e+00
|
||||
119 1.2319e-09 1.2000e-03 2.4286e-08 5.9999e-04 2.9875e+00
|
||||
120 9.7513e-10 1.2000e-03 1.9560e-08 5.9999e-04 3.0125e+00
|
||||
78
ex12
Normal file
78
ex12
Normal file
@ -0,0 +1,78 @@
|
||||
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
|
||||
SOLUTION 0 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
|
||||
SOLUTION 1-20 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
|
||||
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
|
||||
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_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
|
||||
|
||||
|
||||
99
ex12.out
Normal file
99
ex12.out
Normal file
@ -0,0 +1,99 @@
|
||||
Input file: ../examples/ex12
|
||||
Output file: ex12.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 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
|
||||
SOLUTION 0 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
|
||||
SOLUTION 1-20 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
|
||||
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
|
||||
No memory leaks
|
||||
44
ex12.sel
Normal file
44
ex12.sel
Normal file
@ -0,0 +1,44 @@
|
||||
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 1.686181416184e+01 7.138185829941e+00 2.011377529332e+01
|
||||
1.5 6.421492325960e+00 6.421492342615e+00 1.757850764418e+01 1.294968671951e+01
|
||||
2.5 1.759908541854e+00 1.759908557220e+00 2.224009143310e+01 7.342808261321e+00
|
||||
3.5 3.571924631562e-01 3.571924666821e-01 2.364280752814e+01 3.623408283684e+00
|
||||
4.5 5.490209781370e-02 5.490209803299e-02 2.394509789975e+01 1.538555967129e+00
|
||||
5.5 6.484238380348e-03 6.484238322341e-03 2.399351576096e+01 5.556625533113e-01
|
||||
6.5 5.926340095484e-04 5.926339925260e-04 2.399940736589e+01 1.684990632469e-01
|
||||
7.5 4.190926756604e-05 4.190926525112e-05 2.399995809081e+01 4.224784404205e-02
|
||||
8.5 2.276345750780e-06 2.276345548552e-06 2.399999772378e+01 8.664946370896e-03
|
||||
9.5 1.396593677778e-07 1.396593266672e-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 2.951793938631e-04 2.399970482062e+01 7.995922685941e-02
|
||||
13.5 3.221164570742e-03 3.221163321492e-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 8.525030769815e-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
|
||||
168
ex12a
Normal file
168
ex12a
Normal file
@ -0,0 +1,168 @@
|
||||
TITLE Example 12a.--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. Compares with analytical solution
|
||||
for 20-cell and 60-cell models.
|
||||
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
|
||||
#
|
||||
# 20-cell model, initial conditions
|
||||
#
|
||||
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 1-19 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 1-19
|
||||
KX 0.048
|
||||
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
|
||||
PRINT
|
||||
-reset false
|
||||
-echo true
|
||||
END
|
||||
#
|
||||
# 20-cell model, transport
|
||||
#
|
||||
TRANSPORT # Diffuse 24C, NaCl solution from column end
|
||||
-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
|
||||
SELECTED_OUTPUT
|
||||
-file ex12a.sel
|
||||
-high_precision true
|
||||
-reset false
|
||||
-dist true
|
||||
-temp true
|
||||
USER_PUNCH
|
||||
-head Na_mmol K_mmol Cl_mmol Cl-analytic Na_analytic
|
||||
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
|
||||
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);
|
||||
150 REM punch results
|
||||
160 error_Cl = 0.024 * erfc_Cl - TOT("Cl")
|
||||
170 error_Na = 0.024 * erfc_Na - TOT("Na")
|
||||
180 PUNCH error_Cl, error_Na
|
||||
190 REM store results
|
||||
200 j = x - 0.5
|
||||
210 PUT(error_Cl, SIM_NO, j, 1)
|
||||
220 PUT(error_Na, SIM_NO, j, 2)
|
||||
500 END
|
||||
END
|
||||
#
|
||||
# 60-cell model, initial conditions
|
||||
#
|
||||
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
|
||||
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
|
||||
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
|
||||
SELECTED_OUTPUT
|
||||
-high_precision true
|
||||
-user_punch true
|
||||
-reset false
|
||||
-dist true
|
||||
-temp true
|
||||
END
|
||||
#
|
||||
# Print comparison with analytical solution for
|
||||
# Cl and Na in 20-cell and 60-cell models
|
||||
#
|
||||
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
|
||||
-user_print true
|
||||
SELECTED_OUTPUT
|
||||
-high_precision false # Controls precision for USER_PRINT too.
|
||||
USER_PRINT
|
||||
10 PRINT " Error in Cl concentration Error in Na concentration"
|
||||
20 PRINT " ------------------------- -------------------------"
|
||||
30 PRINT " Distance 20-cell 60-cell 20-cell 60-cell"
|
||||
40 PRINT " "
|
||||
50 FOR j = 0 TO 8
|
||||
60 PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2)
|
||||
70 NEXT j
|
||||
END
|
||||
188
ex12a.out
Normal file
188
ex12a.out
Normal file
@ -0,0 +1,188 @@
|
||||
Input file: ../examples/ex12a
|
||||
Output file: ex12a.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 12a.--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. Compares with analytical solution
|
||||
for 20-cell and 60-cell models.
|
||||
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
|
||||
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 1-19 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 1-19
|
||||
KX 0.048
|
||||
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
|
||||
PRINT
|
||||
reset false
|
||||
END
|
||||
TRANSPORT # Diffuse 24C, NaCl solution from column end
|
||||
cells 20
|
||||
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
|
||||
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
|
||||
temperature true
|
||||
USER_PUNCH
|
||||
heading Na_mmol K_mmol Cl_mmol Cl-analytic Na_analytic
|
||||
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
|
||||
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)
|
||||
150 REM punch results
|
||||
160 error_Cl = 0.024 * erfc_Cl - TOT("Cl")
|
||||
170 error_Na = 0.024 * erfc_Na - TOT("Na")
|
||||
180 PUNCH error_Cl, error_Na
|
||||
190 REM store results
|
||||
200 j = x - 0.5
|
||||
210 PUT(error_Cl, SIM_NO, j, 1)
|
||||
220 PUT(error_Na, SIM_NO, j, 2)
|
||||
500 END
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
END
|
||||
SOLUTION # Initial solution calculation for pure water
|
||||
PRINT
|
||||
reset false # Initial solution calculation not printed
|
||||
user_print true
|
||||
SELECTED_OUTPUT
|
||||
high_precision false # Controls precision for USER_PRINT too.
|
||||
USER_PRINT
|
||||
10 PRINT " Error in Cl concentration Error in Na concentration"
|
||||
20 PRINT " ------------------------- -------------------------"
|
||||
30 PRINT " Distance 20-cell 60-cell 20-cell 60-cell"
|
||||
40 PRINT " "
|
||||
50 FOR j = 0 TO 8
|
||||
60 PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2)
|
||||
70 NEXT j
|
||||
END
|
||||
----------------------------------User print-----------------------------------
|
||||
|
||||
Error in Cl concentration Error in Na concentration
|
||||
------------------------- -------------------------
|
||||
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
|
||||
|
||||
No memory leaks
|
||||
169
ex12a.sel
Normal file
169
ex12a.sel
Normal file
@ -0,0 +1,169 @@
|
||||
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 4.381717721800e-06 5.063555346725e-04
|
||||
1.5 6.421492325960e+00 6.421492401968e+00 1.757850758483e+01 1.294968671951e+01 1.730376465523e-05 5.107739267527e-04
|
||||
2.5 1.759908541854e+00 1.759908596888e+00 2.224009139343e+01 7.342808261321e+00 3.561257289983e-05 9.048612448176e-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 -1.979378199419e-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 1.396593921609e-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
|
||||
-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 0.000000000000e+00
|
||||
15.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
15.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
15.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
16.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
16.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
16.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
17.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
17.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
18.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
18.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
19.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
19.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||
0.166667 2.173421305916e+01 2.173421306343e+01 2.265786933713e+00 2.269804666237e+01
|
||||
0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873124609e-08 3.939740866213e-05
|
||||
0.833333 1.328083118787e+01 1.328083122259e+01 1.071916876673e+01 1.760855984610e+01
|
||||
1.16667 9.764783869793e+00 9.764783923632e+00 1.423521606399e+01 1.521226338251e+01
|
||||
1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365508e-06 5.528630608449e-05
|
||||
1.83333 4.633445178532e+00 4.633445251920e+00 1.936655473578e+01 1.089878644688e+01
|
||||
2.16667 2.983957613764e+00 2.983957682798e+00 2.101604230602e+01 9.031332911170e+00
|
||||
2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359592e-06 1.472462813059e-05
|
||||
2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030594e+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 5.217033543665e-06 -3.888438053036e-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 5.639365890134e-06 -2.576981223895e-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 4.456249120804e-06 -5.025353109460e-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 2.700663887623e-06 -4.893787285332e-08
|
||||
6.83333 5.227158932778e-05 5.227159943952e-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 3.227276557118e-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 8.318495907156e-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 7.572170191790e-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
|
||||
59
ex13a
Normal file
59
ex13a
Normal file
@ -0,0 +1,59 @@
|
||||
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 1-41
|
||||
-equil 1
|
||||
X 1.e-3
|
||||
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
-gamma 3.5 0.015
|
||||
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
|
||||
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
|
||||
END
|
||||
310
ex13a.out
Normal file
310
ex13a.out
Normal file
@ -0,0 +1,310 @@
|
||||
Input file: ../examples/ex13a
|
||||
Output file: ex13a.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-03 1.000e-03
|
||||
N(5) 1.000e-03 1.000e-03
|
||||
Na 1.000e-03 1.000e-03
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000
|
||||
pe = 13.622 Equilibrium with O2(g)
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.000e-03
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
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 1-41
|
||||
equilibrate 1
|
||||
X 1.e-3
|
||||
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
gamma 3.5 0.015
|
||||
END
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1.
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 1.000e-03 1.000e-03
|
||||
N(5) 1.000e-03 1.000e-03
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000
|
||||
pe = 13.622 Equilibrium with O2(g)
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -3.350e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
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-03 mol
|
||||
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
KX 1.000e-03 1.000e-03 1.000e+00 -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-03 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
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 1.000e-03 1.000e-03
|
||||
N 1.000e-03 1.000e-03
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000 Charge balance
|
||||
pe = 13.622 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) = 3.350e-10
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -3.350e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 0
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
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.
|
||||
------------------------------------
|
||||
|
||||
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
|
||||
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 ex13a.sel
|
||||
reset false
|
||||
solution
|
||||
distance true
|
||||
USER_PUNCH
|
||||
heading Cl_mmol Na_mmol
|
||||
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
||||
END
|
||||
No memory leaks
|
||||
42
ex13a.sel
Normal file
42
ex13a.sel
Normal file
@ -0,0 +1,42 @@
|
||||
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
|
||||
79
ex13b
Normal file
79
ex13b
Normal file
@ -0,0 +1,79 @@
|
||||
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
|
||||
# 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
|
||||
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
-gamma 3.5 0.015
|
||||
END
|
||||
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;
|
||||
MIX 7; 7 .93038; 28 .06962 ;MIX 8; 8 .93038; 29 .06962;
|
||||
MIX 9; 9 .93038; 30 .06962 ;MIX 10; 10 .93038; 31 .06962;
|
||||
MIX 11; 11 .93038; 32 .06962 ;MIX 12; 12 .93038; 33 .06962;
|
||||
MIX 13; 13 .93038; 34 .06962 ;MIX 14; 14 .93038; 35 .06962;
|
||||
MIX 15; 15 .93038; 36 .06962 ;MIX 16; 16 .93038; 37 .06962;
|
||||
MIX 17; 17 .93038; 38 .06962 ;MIX 18; 18 .93038; 39 .06962;
|
||||
MIX 19; 19 .93038; 40 .06962 ;MIX 20; 20 .93038; 41 .06962;
|
||||
#
|
||||
MIX 22; 1 .20886; 22 .79114 ;MIX 23; 2 .20886; 23 .79114;
|
||||
MIX 24; 3 .20886; 24 .79114 ;MIX 25; 4 .20886; 25 .79114;
|
||||
MIX 26; 5 .20886; 26 .79114 ;MIX 27; 6 .20886; 27 .79114;
|
||||
MIX 28; 7 .20886; 28 .79114 ;MIX 29; 8 .20886; 29 .79114;
|
||||
MIX 30; 9 .20886; 30 .79114 ;MIX 31; 10 .20886; 31 .79114;
|
||||
MIX 32; 11 .20886; 32 .79114 ;MIX 33; 12 .20886; 33 .79114;
|
||||
MIX 34; 13 .20886; 34 .79114 ;MIX 35; 14 .20886; 35 .79114;
|
||||
MIX 36; 15 .20886; 36 .79114 ;MIX 37; 16 .20886; 37 .79114;
|
||||
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
|
||||
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
|
||||
END
|
||||
430
ex13b.out
Normal file
430
ex13b.out
Normal file
@ -0,0 +1,430 @@
|
||||
Input file: ../examples/ex13b
|
||||
Output file: ex13b.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 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
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
||||
Explicit definition of first-order exchange factors.
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 0.
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000
|
||||
pe = 13.622 Equilibrium with O2(g)
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.000e-03
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
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 1-41
|
||||
equilibrate 1
|
||||
X 1.e-3
|
||||
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
gamma 3.5 0.015
|
||||
END
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1.
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 1.000e-03 1.000e-03
|
||||
N(5) 1.000e-03 1.000e-03
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000
|
||||
pe = 13.622 Equilibrium with O2(g)
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -3.350e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
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-03 mol
|
||||
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
KX 1.000e-03 1.000e-03 1.000e+00 -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-03 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
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 1.000e-03 1.000e-03
|
||||
N 1.000e-03 1.000e-03
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000 Charge balance
|
||||
pe = 13.622 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) = 3.350e-10
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -3.350e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 0
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
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.
|
||||
------------------------------------
|
||||
|
||||
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
|
||||
MIX 7
|
||||
7 .93038
|
||||
28 .06962
|
||||
MIX 8
|
||||
8 .93038
|
||||
29 .06962
|
||||
MIX 9
|
||||
9 .93038
|
||||
30 .06962
|
||||
MIX 10
|
||||
10 .93038
|
||||
31 .06962
|
||||
MIX 11
|
||||
11 .93038
|
||||
32 .06962
|
||||
MIX 12
|
||||
12 .93038
|
||||
33 .06962
|
||||
MIX 13
|
||||
13 .93038
|
||||
34 .06962
|
||||
MIX 14
|
||||
14 .93038
|
||||
35 .06962
|
||||
MIX 15
|
||||
15 .93038
|
||||
36 .06962
|
||||
MIX 16
|
||||
16 .93038
|
||||
37 .06962
|
||||
MIX 17
|
||||
17 .93038
|
||||
38 .06962
|
||||
MIX 18
|
||||
18 .93038
|
||||
39 .06962
|
||||
MIX 19
|
||||
19 .93038
|
||||
40 .06962
|
||||
MIX 20
|
||||
20 .93038
|
||||
41 .06962
|
||||
MIX 22
|
||||
1 .20886
|
||||
22 .79114
|
||||
MIX 23
|
||||
2 .20886
|
||||
23 .79114
|
||||
MIX 24
|
||||
3 .20886
|
||||
24 .79114
|
||||
MIX 25
|
||||
4 .20886
|
||||
25 .79114
|
||||
MIX 26
|
||||
5 .20886
|
||||
26 .79114
|
||||
MIX 27
|
||||
6 .20886
|
||||
27 .79114
|
||||
MIX 28
|
||||
7 .20886
|
||||
28 .79114
|
||||
MIX 29
|
||||
8 .20886
|
||||
29 .79114
|
||||
MIX 30
|
||||
9 .20886
|
||||
30 .79114
|
||||
MIX 31
|
||||
10 .20886
|
||||
31 .79114
|
||||
MIX 32
|
||||
11 .20886
|
||||
32 .79114
|
||||
MIX 33
|
||||
12 .20886
|
||||
33 .79114
|
||||
MIX 34
|
||||
13 .20886
|
||||
34 .79114
|
||||
MIX 35
|
||||
14 .20886
|
||||
35 .79114
|
||||
MIX 36
|
||||
15 .20886
|
||||
36 .79114
|
||||
MIX 37
|
||||
16 .20886
|
||||
37 .79114
|
||||
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_direction forward
|
||||
timest 3600
|
||||
bcond flux flux
|
||||
diffc 0.0
|
||||
length 0.1
|
||||
disp 0.015
|
||||
stagnant 1
|
||||
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 # 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
|
||||
END
|
||||
No memory leaks
|
||||
42
ex13b.sel
Normal file
42
ex13b.sel
Normal file
@ -0,0 +1,42 @@
|
||||
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
|
||||
179
ex13c
Normal file
179
ex13c
Normal file
@ -0,0 +1,179 @@
|
||||
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 # 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
|
||||
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
-gamma 3.5 0.015
|
||||
END
|
||||
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
|
||||
-timest 3600
|
||||
-tempr 3.0
|
||||
-bcond flux flux
|
||||
-diffc 0.0
|
||||
-length 0.10
|
||||
-disp 0.015
|
||||
-stag 5
|
||||
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
|
||||
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
|
||||
END
|
||||
751
ex13c.out
Normal file
751
ex13c.out
Normal file
@ -0,0 +1,751 @@
|
||||
Input file: ../examples/ex13c
|
||||
Output file: ex13c.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 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
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
||||
5 layer stagnant zone with finite differences.
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 0.
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000
|
||||
pe = 13.622 Equilibrium with O2(g)
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.000e-03
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
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 1-121 # 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
|
||||
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
gamma 3.5 0.015
|
||||
END
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1.
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 1.000e-03 1.000e-03
|
||||
N(5) 1.000e-03 1.000e-03
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000
|
||||
pe = 13.622 Equilibrium with O2(g)
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -3.350e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
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-03 mol
|
||||
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
KX 1.000e-03 1.000e-03 1.000e+00 -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-03 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
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 1.000e-03 1.000e-03
|
||||
N 1.000e-03 1.000e-03
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000 Charge balance
|
||||
pe = 13.622 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) = 3.350e-10
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -3.350e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 0
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
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.
|
||||
------------------------------------
|
||||
|
||||
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
|
||||
timest 3600
|
||||
tempr 3.0
|
||||
bcond flux flux
|
||||
diffc 0.0
|
||||
length 0.10
|
||||
disp 0.015
|
||||
stagnant 5
|
||||
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 # 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
|
||||
END
|
||||
No memory leaks
|
||||
42
ex13c.sel
Normal file
42
ex13c.sel
Normal file
@ -0,0 +1,42 @@
|
||||
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
|
||||
74
ex14
Normal file
74
ex14
Normal file
@ -0,0 +1,74 @@
|
||||
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_SPECIES
|
||||
Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
|
||||
log_k -15.
|
||||
Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
|
||||
log_k -15.
|
||||
SOLUTION 1 Brine
|
||||
pH 5.713
|
||||
pe 4.0 O2(g) -0.7
|
||||
temp 25.
|
||||
units mol/kgw
|
||||
Ca .4655
|
||||
Mg .1609
|
||||
Na 5.402
|
||||
Cl 6.642 charge
|
||||
C .00396
|
||||
S .004725
|
||||
As .05 umol/kgw
|
||||
END
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Dolomite 0.0 1.6
|
||||
Calcite 0.0 0.1
|
||||
SAVE solution 1
|
||||
# prints initial condition to the selected-output file
|
||||
SELECTED_OUTPUT
|
||||
-file ex14.sel
|
||||
-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+")
|
||||
END
|
||||
PRINT
|
||||
# skips print of initial exchange and initial surface to the selected-output file
|
||||
-selected_out false
|
||||
EXCHANGE 1
|
||||
-equil with solution 1
|
||||
X 1.0
|
||||
SURFACE 1
|
||||
-equil solution 1
|
||||
# assumes 1/10 of iron is HFO
|
||||
Hfo_w 0.07 600. 30.
|
||||
END
|
||||
SOLUTION 0 20 x precipitation
|
||||
pH 4.6
|
||||
pe 4.0 O2(g) -0.7
|
||||
temp 25.
|
||||
units mmol/kgw
|
||||
Ca .191625
|
||||
Mg .035797
|
||||
Na .122668
|
||||
Cl .133704
|
||||
C .01096
|
||||
S .235153 charge
|
||||
EQUILIBRIUM_PHASES 0
|
||||
Dolomite 0.0 1.6
|
||||
Calcite 0.0 0.1
|
||||
CO2(g) -1.5 10.
|
||||
SAVE solution 0
|
||||
END
|
||||
PRINT
|
||||
-selected_out true
|
||||
ADVECTION
|
||||
-cells 1
|
||||
-shifts 200
|
||||
-print_frequency 20
|
||||
END
|
||||
202
ex14.sel
Normal file
202
ex14.sel
Normal file
@ -0,0 +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
|
||||
124
ex15
Normal file
124
ex15
Normal file
@ -0,0 +1,124 @@
|
||||
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
|
||||
***********
|
||||
PLEASE NOTE: This problem requires database file ex15.dat!!
|
||||
***********
|
||||
SOLUTION 0 Pulse solution with NTA and cobalt
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Nta 5.23
|
||||
Co 5.23
|
||||
Na 1000
|
||||
Cl 1000
|
||||
END
|
||||
SOLUTION 1-10 Background solution initially filling column # 1-20
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Na 1000
|
||||
Cl 1000
|
||||
END
|
||||
RATES Rate expressions for the four kinetic reactions
|
||||
#
|
||||
HNTA-2
|
||||
-start
|
||||
10 Ks = 7.64e-7
|
||||
20 Ka = 6.25e-6
|
||||
30 qm = 1.407e-3/3600
|
||||
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
|
||||
50 f2 = MOL("O2")/(Ka + MOL("O2"))
|
||||
60 rate = -qm * KIN("Biomass") * f1 * f2
|
||||
70 moles = rate * TIME
|
||||
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
|
||||
90 SAVE moles
|
||||
-end
|
||||
#
|
||||
Biomass
|
||||
-start
|
||||
10 Y = 65.14
|
||||
20 b = 0.00208/3600
|
||||
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
|
||||
40 rate = -Y*rate -b*M
|
||||
50 moles = -rate * TIME
|
||||
60 if (M + moles) < 0 then moles = -M
|
||||
70 SAVE moles
|
||||
-end
|
||||
#
|
||||
Co_sorption
|
||||
-start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.07e-3
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
#
|
||||
CoNta_sorption
|
||||
-start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.33e-4
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
KINETICS 1-10 Four kinetic reactions for all cells # 1-20
|
||||
HNTA-2
|
||||
-formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
|
||||
Biomass
|
||||
-formula H 0.0
|
||||
-m 1.36e-4
|
||||
Co_sorption
|
||||
-formula CoCl2
|
||||
-m 0.0
|
||||
-tol 1e-11
|
||||
CoNta_sorption
|
||||
-formula NaCoNta
|
||||
-m 0.0
|
||||
-tol 1e-11
|
||||
SELECTED_OUTPUT
|
||||
-file ex15.sel
|
||||
-mol Nta-3 CoNta- HNta-2 Co+2
|
||||
USER_PUNCH
|
||||
-heading 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
|
||||
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
|
||||
-flow_direction forward
|
||||
-boundary_condition flux flux
|
||||
-dispersivity .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
|
||||
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
|
||||
END
|
||||
64
ex15.dat
Normal file
64
ex15.dat
Normal file
@ -0,0 +1,64 @@
|
||||
SOLUTION_MASTER_SPECIES
|
||||
C CO2 2.0 61.0173 12.0111
|
||||
Cl Cl- 0.0 Cl 35.453
|
||||
Co Co+2 0.0 58.93 58.93
|
||||
E e- 0.0 0.0 0.0
|
||||
H H+ -1. 1.008 1.008
|
||||
H(0) H2 0.0 1.008
|
||||
H(1) H+ -1. 1.008
|
||||
N NH4+ 0.0 14.0067 14.0067
|
||||
Na Na+ 0.0 Na 22.9898
|
||||
Nta Nta-3 3.0 1. 1.
|
||||
O H2O 0.0 16.00 16.00
|
||||
O(-2) H2O 0.0 18.016
|
||||
O(0) O2 0.0 16.00
|
||||
SOLUTION_SPECIES
|
||||
2H2O = O2 + 4H+ + 4e-
|
||||
log_k -86.08; -gamma 1e7 0.0
|
||||
2 H+ + 2 e- = H2
|
||||
log_k -3.15; -gamma 1e7 0.0
|
||||
H+ = H+
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
e- = e-
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
H2O = H2O
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
CO2 = CO2
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Na+ = Na+
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Cl- = Cl-
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Co+2 = Co+2
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
NH4+ = NH4+
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Nta-3 = Nta-3
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Nta-3 + 3H+ = H3Nta
|
||||
log_k 14.9; -gamma 1e7 0.0
|
||||
Nta-3 + 2H+ = H2Nta-
|
||||
log_k 13.3; -gamma 1e7 0.0
|
||||
Nta-3 + H+ = HNta-2
|
||||
log_k 10.3; -gamma 1e7 0.0
|
||||
Nta-3 + Co+2 = CoNta-
|
||||
log_k 11.7; -gamma 1e7 0.0
|
||||
2 Nta-3 + Co+2 = CoNta2-4
|
||||
log_k 14.5; -gamma 1e7 0.0
|
||||
Nta-3 + Co+2 + H2O = CoOHNta-2 + H+
|
||||
log_k 0.5; -gamma 1e7 0.0
|
||||
Co+2 + H2O = CoOH+ + H+
|
||||
log_k -9.7; -gamma 1e7 0.0
|
||||
Co+2 + 2H2O = Co(OH)2 + 2H+
|
||||
log_k -22.9; -gamma 1e7 0.0
|
||||
Co+2 + 3H2O = Co(OH)3- + 3H+
|
||||
log_k -31.5; -gamma 1e7 0.0
|
||||
CO2 + H2O = HCO3- + H+
|
||||
log_k -6.35; -gamma 1e7 0.0
|
||||
CO2 + H2O = CO3-2 + 2H+
|
||||
log_k -16.68; -gamma 1e7 0.0
|
||||
NH4+ = NH3 + H+
|
||||
log_k -9.3; -gamma 1e7 0.0
|
||||
H2O = OH- + H+
|
||||
log_k -14.0; -gamma 1e7 0.0
|
||||
END
|
||||
78
ex15.sel
Normal file
78
ex15.sel
Normal file
@ -0,0 +1,78 @@
|
||||
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
|
||||
32
ex16
Normal file
32
ex16
Normal file
@ -0,0 +1,32 @@
|
||||
TITLE Example 16.--Inverse modeling of Sierra springs
|
||||
SOLUTION_SPREAD
|
||||
-units mmol/L
|
||||
Number pH Si Ca Mg Na K Alkalinity S(6) Cl
|
||||
1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014
|
||||
2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03
|
||||
|
||||
INVERSE_MODELING 1
|
||||
-solutions 1 2
|
||||
-uncertainty 0.025
|
||||
-range
|
||||
-phases
|
||||
Halite
|
||||
Gypsum
|
||||
Kaolinite precip
|
||||
Ca-montmorillonite precip
|
||||
CO2(g)
|
||||
Calcite
|
||||
Chalcedony precip
|
||||
Biotite dissolve
|
||||
Plagioclase dissolve
|
||||
-balances
|
||||
Ca 0.05 0.025
|
||||
PHASES
|
||||
Biotite
|
||||
KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4
|
||||
log_k 0.0 # No log_k, Inverse modeling only
|
||||
Plagioclase
|
||||
Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = \
|
||||
0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4
|
||||
log_k 0.0 # No log_k, inverse modeling only
|
||||
END
|
||||
436
ex16.out
Normal file
436
ex16.out
Normal file
@ -0,0 +1,436 @@
|
||||
Input file: ../examples/ex16
|
||||
Output file: ex16.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 16.--Inverse modeling of Sierra springs
|
||||
SOLUTION_SPREAD
|
||||
units mmol/L
|
||||
Number pH Si Ca Mg Na K Alkalinity S(6) Cl
|
||||
1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014
|
||||
2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03
|
||||
INVERSE_MODELING 1
|
||||
solutions 1 2
|
||||
uncertainty 0.025
|
||||
range
|
||||
phases
|
||||
Halite
|
||||
Gypsum
|
||||
Kaolinite precip
|
||||
Ca-montmorillonite precip
|
||||
CO2(g)
|
||||
Calcite
|
||||
Chalcedony precip
|
||||
Biotite dissolve
|
||||
Plagioclase dissolve
|
||||
balances
|
||||
Ca 0.05 0.025
|
||||
PHASES
|
||||
Biotite
|
||||
KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4
|
||||
log_k 0.0 # No log_k, Inverse modeling only
|
||||
Plagioclase
|
||||
Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = 0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4
|
||||
log_k 0.0 # No log_k, inverse modeling only
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 16.--Inverse modeling of Sierra springs
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1.
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 6.200
|
||||
pe = 4.000
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 1.400e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90
|
||||
Iterations = 7
|
||||
Total H = 1.110139e+02
|
||||
Total O = 5.550924e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Anhydrite -4.84 -9.20 -4.36 CaSO4
|
||||
Aragonite -3.44 -11.78 -8.34 CaCO3
|
||||
Calcite -3.30 -11.78 -8.48 CaCO3
|
||||
Chalcedony -0.01 -3.56 -3.55 SiO2
|
||||
Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -1.87 -3.34 -1.47 CO2
|
||||
Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2
|
||||
Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O
|
||||
H2(g) -20.40 -23.55 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
Halite -10.33 -8.75 1.58 NaCl
|
||||
O2(g) -42.39 -45.28 -2.89 O2
|
||||
Quartz 0.42 -3.56 -3.98 SiO2
|
||||
Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O
|
||||
SiO2(a) -0.85 -3.56 -2.71 SiO2
|
||||
Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
Initial solution 2.
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 6.800
|
||||
pe = 4.000
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.400e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73
|
||||
Iterations = 6
|
||||
Total H = 1.110150e+02
|
||||
Total O = 5.551125e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Anhydrite -3.99 -8.35 -4.36 CaSO4
|
||||
Aragonite -1.92 -10.26 -8.34 CaCO3
|
||||
Calcite -1.78 -10.26 -8.48 CaCO3
|
||||
Chalcedony 0.16 -3.39 -3.55 SiO2
|
||||
Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -2.05 -3.52 -1.47 CO2
|
||||
Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2
|
||||
Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O
|
||||
H2(g) -21.60 -24.75 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
Halite -9.73 -8.14 1.58 NaCl
|
||||
O2(g) -39.99 -42.88 -2.89 O2
|
||||
Quartz 0.59 -3.39 -3.98 SiO2
|
||||
Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O
|
||||
SiO2(a) -0.68 -3.39 -2.71 SiO2
|
||||
Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
---------------------------------------------
|
||||
Beginning of inverse modeling 1 calculations.
|
||||
---------------------------------------------
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
Model contains minimum number of phases.
|
||||
===============================================================================
|
||||
|
||||
|
||||
Summary of inverse modeling:
|
||||
|
||||
Number of models found: 2
|
||||
Number of minimal models found: 2
|
||||
Number of infeasible sets of phases saved: 20
|
||||
Number of calls to cl1: 62
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-----------
|
||||
End of run.
|
||||
-----------
|
||||
|
||||
No memory leaks
|
||||
40
ex17
Normal file
40
ex17
Normal file
@ -0,0 +1,40 @@
|
||||
TITLE Example 17.--Inverse modeling of Black Sea water evaporation
|
||||
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
|
||||
SOLUTION 2 Composition during halite precipitation
|
||||
units mg/L
|
||||
density 1.271
|
||||
pH 5.0 # estimated
|
||||
Ca 0.0
|
||||
Mg 50500
|
||||
Na 55200
|
||||
K 15800
|
||||
S(6) 76200
|
||||
Cl 187900
|
||||
Br 2670
|
||||
C 1 CO2(g) -3.5
|
||||
INVERSE_MODELING
|
||||
-solution 1 2
|
||||
-uncertainties .025
|
||||
-range
|
||||
-balances
|
||||
Br
|
||||
K
|
||||
Mg
|
||||
-phases
|
||||
H2O(g) pre
|
||||
Calcite pre
|
||||
CO2(g) pre
|
||||
Gypsum pre
|
||||
Halite pre
|
||||
END
|
||||
350
ex17.out
Normal file
350
ex17.out
Normal file
@ -0,0 +1,350 @@
|
||||
Input file: ../examples/ex17
|
||||
Output file: ex17.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 17.--Inverse modeling of Black Sea water evaporation
|
||||
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
|
||||
SOLUTION 2 Composition during halite precipitation
|
||||
units mg/L
|
||||
density 1.271
|
||||
pH 5.0 # estimated
|
||||
Ca 0.0
|
||||
Mg 50500
|
||||
Na 55200
|
||||
K 15800
|
||||
S(6) 76200
|
||||
Cl 187900
|
||||
Br 2670
|
||||
C 1 CO2(g) -3.5
|
||||
INVERSE_MODELING
|
||||
solutions 1 2
|
||||
uncertainties .025
|
||||
range
|
||||
balances
|
||||
Br
|
||||
K
|
||||
Mg
|
||||
phases
|
||||
H2O(g) pre
|
||||
Calcite pre
|
||||
CO2(g) pre
|
||||
Gypsum pre
|
||||
Halite pre
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 17.--Inverse modeling of Black Sea water evaporation
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1. Black Sea water
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.000
|
||||
pe = 4.000
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
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
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
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
|
||||
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
|
||||
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
|
||||
|
||||
Initial solution 2. Composition during halite precipitation
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 5.000
|
||||
pe = 4.000
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
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
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
CH4(g) -49.53 -52.39 -2.86 CH4
|
||||
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
|
||||
|
||||
---------------------------------------------
|
||||
Beginning of inverse modeling 1 calculations.
|
||||
---------------------------------------------
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
Model contains minimum number of phases.
|
||||
===============================================================================
|
||||
|
||||
|
||||
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
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-----------
|
||||
End of run.
|
||||
-----------
|
||||
|
||||
No memory leaks
|
||||
69
ex18
Normal file
69
ex18
Normal file
@ -0,0 +1,69 @@
|
||||
TITLE Example 18.--Inverse modeling of Madison aquifer
|
||||
SOLUTION 1 Recharge number 3
|
||||
units mmol/kgw
|
||||
temp 9.9
|
||||
pe 0.
|
||||
pH 7.55
|
||||
Ca 1.2
|
||||
Mg 1.01
|
||||
Na 0.02
|
||||
K 0.02
|
||||
Fe(2) 0.001
|
||||
Cl 0.02
|
||||
S(6) 0.16
|
||||
S(-2) 0
|
||||
C(4) 4.30
|
||||
-i 13C -7.0 1.4
|
||||
-i 34S 9.7 0.9
|
||||
SOLUTION 2 Mysse
|
||||
units mmol/kgw
|
||||
temp 63.
|
||||
pH 6.61
|
||||
pe 0.
|
||||
redox S(6)/S(-2)
|
||||
Ca 11.28
|
||||
Mg 4.54
|
||||
Na 31.89
|
||||
K 2.54
|
||||
Fe(2) 0.0004
|
||||
Cl 17.85
|
||||
S(6) 19.86
|
||||
S(-2) 0.26
|
||||
C(4) 6.87
|
||||
-i 13C -2.3 0.2
|
||||
-i 34S(6) 16.3 1.5
|
||||
-i 34S(-2) -22.1 7
|
||||
INVERSE_MODELING 1
|
||||
-solutions 1 2
|
||||
-uncertainty 0.05
|
||||
-range
|
||||
-isotopes
|
||||
13C
|
||||
34S
|
||||
-balances
|
||||
Fe(2) 1.0
|
||||
ph 0.1
|
||||
-phases
|
||||
Dolomite dis 13C 3.0 2
|
||||
Calcite pre 13C -1.5 1
|
||||
Anhydrite dis 34S 13.5 2
|
||||
CH2O dis 13C -25.0 5
|
||||
Goethite
|
||||
Pyrite pre 34S -22. 2
|
||||
CaX2 pre
|
||||
Ca.75Mg.25X2 pre
|
||||
MgX2 pre
|
||||
NaX
|
||||
Halite
|
||||
Sylvite
|
||||
PHASES
|
||||
Sylvite
|
||||
KCl = K+ + Cl-
|
||||
-log_k 0.0
|
||||
CH2O
|
||||
CH2O + H2O = CO2 + 4H+ + 4e-
|
||||
-log_k 0.0
|
||||
EXCHANGE_SPECIES
|
||||
0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2
|
||||
log_k 0.0
|
||||
END
|
||||
551
ex18.out
Normal file
551
ex18.out
Normal file
@ -0,0 +1,551 @@
|
||||
Input file: ../examples/ex18
|
||||
Output file: ex18.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 18.--Inverse modeling of Madison aquifer
|
||||
SOLUTION 1 Recharge number 3
|
||||
units mmol/kgw
|
||||
temp 9.9
|
||||
pe 0.
|
||||
pH 7.55
|
||||
Ca 1.2
|
||||
Mg 1.01
|
||||
Na 0.02
|
||||
K 0.02
|
||||
Fe(2) 0.001
|
||||
Cl 0.02
|
||||
S(6) 0.16
|
||||
S(-2) 0
|
||||
C(4) 4.30
|
||||
isotope 13C -7.0 1.4
|
||||
isotope 34S 9.7 0.9
|
||||
SOLUTION 2 Mysse
|
||||
units mmol/kgw
|
||||
temp 63.
|
||||
pH 6.61
|
||||
pe 0.
|
||||
redox S(6)/S(-2)
|
||||
Ca 11.28
|
||||
Mg 4.54
|
||||
Na 31.89
|
||||
K 2.54
|
||||
Fe(2) 0.0004
|
||||
Cl 17.85
|
||||
S(6) 19.86
|
||||
S(-2) 0.26
|
||||
C(4) 6.87
|
||||
isotope 13C -2.3 0.2
|
||||
isotope 34S(6) 16.3 1.5
|
||||
isotope 34S(-2) -22.1 7
|
||||
INVERSE_MODELING 1
|
||||
solutions 1 2
|
||||
uncertainty 0.05
|
||||
range
|
||||
isotopes
|
||||
13C
|
||||
34S
|
||||
balances
|
||||
Fe(2) 1.0
|
||||
ph 0.1
|
||||
phases
|
||||
Dolomite dis 13C 3.0 2
|
||||
Calcite pre 13C -1.5 1
|
||||
Anhydrite dis 34S 13.5 2
|
||||
CH2O dis 13C -25.0 5
|
||||
Goethite
|
||||
Pyrite pre 34S -22. 2
|
||||
CaX2 pre
|
||||
Ca.75Mg.25X2 pre
|
||||
MgX2 pre
|
||||
NaX
|
||||
Halite
|
||||
Sylvite
|
||||
PHASES
|
||||
Sylvite
|
||||
KCl = K+ + Cl-
|
||||
log_k 0.0
|
||||
CH2O
|
||||
CH2O + H2O = CO2 + 4H+ + 4e-
|
||||
log_k 0.0
|
||||
EXCHANGE_SPECIES
|
||||
0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2
|
||||
log_k 0.0
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 18.--Inverse modeling of Madison aquifer
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1. Recharge number 3
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.550
|
||||
pe = 0.000
|
||||
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
|
||||
Temperature (deg C) = 9.900
|
||||
Electrical balance (eq) = 1.061e-04
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24
|
||||
Iterations = 8
|
||||
Total H = 1.110164e+02
|
||||
Total O = 5.551946e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Anhydrite -2.76 -7.09 -4.34 CaSO4
|
||||
Aragonite -0.21 -8.46 -8.25 CaCO3
|
||||
Calcite -0.05 -8.46 -8.41 CaCO3
|
||||
CH2O -33.73 -33.73 0.00 CH2O
|
||||
CO2(g) -2.26 -3.53 -1.27 CO2
|
||||
Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2
|
||||
Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O
|
||||
H2(g) -15.10 -18.18 -3.08 H2
|
||||
H2O(g) -1.92 -0.00 1.92 H2O
|
||||
Halite -11.02 -9.47 1.55 NaCl
|
||||
Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O
|
||||
O2(g) -58.39 -61.15 -2.76 O2
|
||||
Siderite -0.86 -11.66 -10.79 FeCO3
|
||||
Sylvite -9.47 -9.47 0.00 KCl
|
||||
|
||||
Initial solution 2. Mysse
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 6.610
|
||||
pe = 0.000
|
||||
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
|
||||
Temperature (deg C) = 63.000
|
||||
Electrical balance (eq) = 3.242e-03
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.20
|
||||
Iterations = 8
|
||||
Total H = 1.110179e+02
|
||||
Total O = 5.560448e+01
|
||||
|
||||
---------------------------------Redox couples---------------------------------
|
||||
|
||||
Redox couple pe Eh (volts)
|
||||
|
||||
S(-2)/S(6) -3.6487 -0.2434
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Anhydrite -0.14 -4.85 -4.71 CaSO4
|
||||
Aragonite 0.18 -8.49 -8.67 CaCO3
|
||||
Calcite 0.30 -8.49 -8.79 CaCO3
|
||||
CH2O -14.59 -14.59 0.00 CH2O
|
||||
CO2(g) -0.94 -2.74 -1.80 CO2
|
||||
Dolomite 0.37 -17.50 -17.87 CaMg(CO3)2
|
||||
FeS(ppt) -1.02 -4.94 -3.92 FeS
|
||||
Gypsum -0.18 -4.85 -4.67 CaSO4:2H2O
|
||||
H2(g) -5.92 -9.22 -3.30 H2
|
||||
H2O(g) -0.64 -0.00 0.64 H2O
|
||||
H2S(g) -2.57 -3.95 -1.38 H2S
|
||||
Halite -5.13 -3.47 1.66 NaCl
|
||||
Mackinawite -0.29 -4.94 -4.65 FeS
|
||||
Melanterite -8.07 -9.92 -1.85 FeSO4:7H2O
|
||||
O2(g) -59.99 -63.07 -3.07 O2
|
||||
Pyrite 7.97 -9.57 -17.54 FeS2
|
||||
Siderite -2.47 -13.56 -11.10 FeCO3
|
||||
Sulfur -2.12 1.98 4.09 S
|
||||
Sylvite -4.59 -4.59 0.00 KCl
|
||||
|
||||
---------------------------------------------
|
||||
Beginning of inverse modeling 1 calculations.
|
||||
---------------------------------------------
|
||||
|
||||
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
|
||||
13C(-4) -7 + 0 = -7
|
||||
13C(4) -7 + 0 = -7
|
||||
34S(-2) 9.7 + 0 = 9.7
|
||||
34S(6) 9.7 + 0 = 9.7
|
||||
|
||||
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
|
||||
13C(-4) -2.3 + 0 = -2.3
|
||||
13C(4) -2.3 + 0 = -2.3
|
||||
34S(-2) -22.1 + 0 = -22.1
|
||||
34S(6) 16.3 + 0 = 16.3
|
||||
|
||||
Isotopic composition of phases:
|
||||
13C Dolomite 3 + 0 = 3
|
||||
13C Calcite -1.5 + 0 = -1.5
|
||||
34S Anhydrite 13.5 + -0.65116 = 12.8488
|
||||
13C CH2O -25 + 3.56577 = -21.4342
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
Redox mole transfers:
|
||||
Fe(3) 9.642e-04
|
||||
H(0) -1.190e-09
|
||||
S(-2) -2.190e-03
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
13C(-4) -7 + 0 = -7
|
||||
13C(4) -7 + 0 = -7
|
||||
34S(-2) 9.7 + 0 = 9.7
|
||||
34S(6) 9.7 + 0 = 9.7
|
||||
|
||||
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
|
||||
13C(-4) -2.3 + 0 = -2.3
|
||||
13C(4) -2.3 + 0 = -2.3
|
||||
34S(-2) -22.1 + 0 = -22.1
|
||||
34S(6) 16.3 + 0 = 16.3
|
||||
|
||||
Isotopic composition of phases:
|
||||
13C Dolomite 3 + 2 = 5
|
||||
13C Calcite -1.5 + -1 = -2.5
|
||||
34S Anhydrite 13.5 + -0.119926 = 13.3801
|
||||
13C CH2O -25 + 5 = -20
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
Redox mole transfers:
|
||||
Fe(3) 7.821e-04
|
||||
H(0) -1.190e-09
|
||||
S(-2) -1.825e-03
|
||||
|
||||
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
|
||||
|
||||
Model contains minimum number of phases.
|
||||
===============================================================================
|
||||
|
||||
|
||||
Summary of inverse modeling:
|
||||
|
||||
Number of models found: 2
|
||||
Number of minimal models found: 2
|
||||
Number of infeasible sets of phases saved: 28
|
||||
Number of calls to cl1: 80
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-----------
|
||||
End of run.
|
||||
-----------
|
||||
|
||||
No memory leaks
|
||||
15
ex2
Normal file
15
ex2
Normal file
@ -0,0 +1,15 @@
|
||||
TITLE Example 2.--Temperature dependence of solubility
|
||||
of gypsum and anhydrite
|
||||
SOLUTION 1 Pure water
|
||||
pH 7.0
|
||||
temp 25.0
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gypsum 0.0 1.0
|
||||
Anhydrite 0.0 1.0
|
||||
REACTION_TEMPERATURE 1
|
||||
25.0 75.0 in 51 steps
|
||||
SELECTED_OUTPUT
|
||||
-file ex2.sel
|
||||
-temperature
|
||||
-si anhydrite gypsum
|
||||
END
|
||||
53
ex2.sel
Normal file
53
ex2.sel
Normal file
@ -0,0 +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 10.685 25.000 -0.2197 0.0000
|
||||
1 react 1 -99 0 2 7.05329 10.6168 26.000 -0.2157 0.0000
|
||||
1 react 1 -99 0 3 7.03993 10.5484 27.000 -0.2115 -0.0000
|
||||
1 react 1 -99 0 4 7.02667 10.4802 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 10.3448 30.000 -0.1977 -0.0000
|
||||
1 react 1 -99 0 7 6.9876 10.2781 31.000 -0.1928 -0.0000
|
||||
1 react 1 -99 0 8 6.97482 10.214 32.000 -0.1877 0.0000
|
||||
1 react 1 -99 0 9 6.96217 10.1439 33.000 -0.1824 0.0000
|
||||
1 react 1 -99 0 10 6.94965 10.0781 34.000 -0.1769 0.0000
|
||||
1 react 1 -99 0 11 6.93726 10.0148 35.000 -0.1713 0.0000
|
||||
1 react 1 -99 0 12 6.925 9.94582 36.000 -0.1655 -0.0000
|
||||
1 react 1 -99 0 13 6.91288 9.88343 37.000 -0.1595 0.0000
|
||||
1 react 1 -99 0 14 6.90089 9.81977 38.000 -0.1533 -0.0000
|
||||
1 react 1 -99 0 15 6.88905 9.76993 39.000 -0.1470 -0.0000
|
||||
1 react 1 -99 0 16 6.87734 9.69695 40.000 -0.1406 0.0000
|
||||
1 react 1 -99 0 17 6.86578 9.62778 41.000 -0.1340 -0.0000
|
||||
1 react 1 -99 0 18 6.85435 9.56528 42.000 -0.1272 0.0000
|
||||
1 react 1 -99 0 19 6.84307 9.50207 43.000 -0.1203 0.0000
|
||||
1 react 1 -99 0 20 6.83193 9.44044 44.000 -0.1132 0.0000
|
||||
1 react 1 -99 0 21 6.82093 9.37893 45.000 -0.1060 -0.0000
|
||||
1 react 1 -99 0 22 6.81008 9.31719 46.000 -0.0986 0.0000
|
||||
1 react 1 -99 0 23 6.79936 9.25516 47.000 -0.0911 -0.0000
|
||||
1 react 1 -99 0 24 6.78879 9.2401 48.000 -0.0835 0.0000
|
||||
1 react 1 -99 0 25 6.77836 9.13288 49.000 -0.0757 0.0000
|
||||
1 react 1 -99 0 26 6.76807 9.07133 50.000 -0.0678 -0.0000
|
||||
1 react 1 -99 0 27 6.75793 9.02111 51.000 -0.0597 0.0000
|
||||
1 react 1 -99 0 28 6.74792 8.95192 52.000 -0.0515 -0.0000
|
||||
1 react 1 -99 0 29 6.73806 8.80187 53.000 -0.0432 0.0000
|
||||
1 react 1 -99 0 30 6.72833 8.83196 54.000 -0.0347 0.0000
|
||||
1 react 1 -99 0 31 6.71874 8.77441 55.000 -0.0261 -0.0000
|
||||
1 react 1 -99 0 32 6.7093 8.71399 56.000 -0.0174 -0.0000
|
||||
1 react 1 -99 0 33 6.69999 8.65611 57.000 -0.0085 0.0000
|
||||
1 react 1 -99 0 34 6.69076 8.59051 58.000 0.0000 -0.0004
|
||||
1 react 1 -99 0 35 6.68054 8.53369 59.000 0.0000 -0.0095
|
||||
1 react 1 -99 0 36 6.67043 8.47656 60.000 0.0000 -0.0187
|
||||
1 react 1 -99 0 37 6.66041 8.33594 61.000 0.0000 -0.0280
|
||||
1 react 1 -99 0 38 6.65049 8.36463 62.000 0.0000 -0.0375
|
||||
1 react 1 -99 0 39 6.64066 8.30919 63.000 0.0000 -0.0471
|
||||
1 react 1 -99 0 40 6.63093 8.25379 64.000 0.0000 -0.0567
|
||||
1 react 1 -99 0 41 6.62129 8.19905 65.000 0.0000 -0.0665
|
||||
1 react 1 -99 0 42 6.61175 8.14411 66.000 0.0000 -0.0764
|
||||
1 react 1 -99 0 43 6.6023 8.09226 67.000 0.0000 -0.0864
|
||||
1 react 1 -99 0 44 6.59294 8.03773 68.000 0.0000 -0.0966
|
||||
1 react 1 -99 0 45 6.58367 7.98372 69.000 0.0000 -0.1068
|
||||
1 react 1 -99 0 46 6.57449 7.93032 70.000 0.0000 -0.1171
|
||||
1 react 1 -99 0 47 6.5654 7.87759 71.000 0.0000 -0.1276
|
||||
1 react 1 -99 0 48 6.55641 7.82368 72.000 0.0000 -0.1381
|
||||
1 react 1 -99 0 49 6.5475 7.76945 73.000 0.0000 -0.1488
|
||||
1 react 1 -99 0 50 6.53867 7.62999 74.000 0.0000 -0.1595
|
||||
1 react 1 -99 0 51 6.52994 7.66763 75.000 0.0000 -0.1704
|
||||
42
ex3
Normal file
42
ex3
Normal file
@ -0,0 +1,42 @@
|
||||
TITLE Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.
|
||||
SOLUTION 1 Pure water
|
||||
pH 7.0
|
||||
temp 25.0
|
||||
EQUILIBRIUM_PHASES
|
||||
CO2(g) -2.0
|
||||
Calcite 0.0
|
||||
SAVE solution 1
|
||||
END
|
||||
TITLE Example 3, part B.--Definition of seawater.
|
||||
SOLUTION 2 Seawater
|
||||
units ppm
|
||||
pH 8.22
|
||||
pe 8.451
|
||||
density 1.023
|
||||
temp 25.0
|
||||
Ca 412.3
|
||||
Mg 1291.8
|
||||
Na 10768.0
|
||||
K 399.1
|
||||
Si 4.28
|
||||
Cl 19353.0
|
||||
Alkalinity 141.682 as HCO3
|
||||
S(6) 2712.0
|
||||
END
|
||||
TITLE Example 3, part C.--Mix 70% ground water, 30% seawater.
|
||||
MIX 1
|
||||
1 0.7
|
||||
2 0.3
|
||||
SAVE solution 3
|
||||
END
|
||||
TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite.
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Calcite 0.0
|
||||
Dolomite 0.0
|
||||
USE solution 3
|
||||
END
|
||||
TITLE Example 3, part E.--Equilibrate mixture with calcite only.
|
||||
EQUILIBRIUM_PHASES 2
|
||||
Calcite 0.0
|
||||
USE solution 3
|
||||
END
|
||||
789
ex3.out
Normal file
789
ex3.out
Normal file
@ -0,0 +1,789 @@
|
||||
Input file: ../examples/ex3
|
||||
Output file: ex3.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 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.
|
||||
SOLUTION 1 Pure water
|
||||
pH 7.0
|
||||
temp 25.0
|
||||
EQUILIBRIUM_PHASES
|
||||
CO2(g) -2.0
|
||||
Calcite 0.0
|
||||
SAVE solution 1
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1. Pure water
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
Pure water
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000
|
||||
pe = 4.000
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.082e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
|
||||
Iterations = 0
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550622e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
H2(g) -22.00 -25.15 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
O2(g) -39.19 -42.08 -2.89 O2
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using solution 1. Pure water
|
||||
Using pure phase assemblage 1.
|
||||
|
||||
-------------------------------Phase assemblage--------------------------------
|
||||
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log KT 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
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 3.622e-03 3.622e-03
|
||||
Ca 1.646e-03 1.646e-03
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.297 Charge balance
|
||||
pe = -0.981 Adjusted to redox equilibrium
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.082e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 16
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.551511e+01
|
||||
|
||||
----------------------------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) 2.514e-30
|
||||
CH4 2.514e-30 2.516e-30 -29.600 -29.599 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) 3.312e-16
|
||||
H2 1.656e-16 1.658e-16 -15.781 -15.780 0.000
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -60.820 -60.819 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -26.74 -29.60 -2.86 CH4
|
||||
CO2(g) -2.00 -3.47 -1.47 CO2
|
||||
H2(g) -12.63 -15.78 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
O2(g) -57.93 -60.82 -2.89 O2
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 3, part B.--Definition of seawater.
|
||||
SOLUTION 2 Seawater
|
||||
units ppm
|
||||
pH 8.22
|
||||
pe 8.451
|
||||
density 1.023
|
||||
temp 25.0
|
||||
Ca 412.3
|
||||
Mg 1291.8
|
||||
Na 10768.0
|
||||
K 399.1
|
||||
Si 4.28
|
||||
Cl 19353.0
|
||||
Alkalinity 141.682 as HCO3
|
||||
S(6) 2712.0
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 3, part B.--Definition of seawater.
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 2. Seawater
|
||||
|
||||
-----------------------------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
|
||||
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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.220
|
||||
pe = 8.451
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 7.967e-04
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
|
||||
Iterations = 7
|
||||
Total H = 1.110147e+02
|
||||
Total O = 5.563008e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Anhydrite -0.84 -5.20 -4.36 CaSO4
|
||||
Aragonite 0.61 -7.72 -8.34 CaCO3
|
||||
Calcite 0.76 -7.72 -8.48 CaCO3
|
||||
Chalcedony -0.51 -4.06 -3.55 SiO2
|
||||
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -3.38 -4.85 -1.47 CO2
|
||||
Dolomite 2.41 -14.68 -17.09 CaMg(CO3)2
|
||||
Gypsum -0.63 -5.21 -4.58 CaSO4:2H2O
|
||||
H2(g) -33.34 -36.49 -3.15 H2
|
||||
H2O(g) -1.52 -0.01 1.51 H2O
|
||||
Halite -2.50 -0.92 1.58 NaCl
|
||||
O2(g) -16.52 -19.41 -2.89 O2
|
||||
Quartz -0.08 -4.06 -3.98 SiO2
|
||||
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
|
||||
SiO2(a) -1.35 -4.06 -2.71 SiO2
|
||||
Talc 6.04 27.44 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 3.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 3, part C.--Mix 70% ground water, 30% seawater.
|
||||
MIX 1
|
||||
1 0.7
|
||||
2 0.3
|
||||
SAVE solution 3
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 3, part C.--Mix 70% ground water, 30% seawater.
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using mix 1.
|
||||
|
||||
Mixture 1.
|
||||
|
||||
7.000e-01 Solution 1 Solution after simulation 1.
|
||||
3.000e-01 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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.351 Charge balance
|
||||
pe = -1.716 Adjusted to redox equilibrium
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 2.390e-04
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
|
||||
Iterations = 13
|
||||
Total H = 1.110131e+02
|
||||
Total O = 5.554960e+01
|
||||
|
||||
----------------------------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) 3.957e-25
|
||||
CH4 3.957e-25 4.152e-25 -24.403 -24.382 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) 7.257e-15
|
||||
H2 3.628e-15 3.807e-15 -14.440 -14.419 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 -63.567 -63.546 0.021
|
||||
S(-2) 4.830e-22
|
||||
HS- 3.828e-22 2.694e-22 -21.417 -21.570 -0.153
|
||||
H2S 1.001e-22 1.051e-22 -21.999 -21.979 0.021
|
||||
S-2 2.482e-27 7.295e-28 -26.605 -27.137 -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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
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) -21.52 -24.38 -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
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
H2S(g) -20.98 -21.98 -1.00 H2S
|
||||
Halite -3.47 -1.89 1.58 NaCl
|
||||
O2(g) -60.65 -63.55 -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 -15.59 -10.71 4.88 S
|
||||
Talc -2.74 18.66 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 4.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite.
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Calcite 0.0
|
||||
Dolomite 0.0
|
||||
USE solution 3
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 3, part D.--Equilibrate mixture with calcite and dolomite.
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using solution 3. Solution after simulation 3.
|
||||
Using pure phase assemblage 1.
|
||||
|
||||
-------------------------------Phase assemblage--------------------------------
|
||||
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log KT 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
|
||||
|
||||
-----------------------------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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.056 Charge balance
|
||||
pe = -1.421 Adjusted to redox equilibrium
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 2.390e-04
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
|
||||
Iterations = 5
|
||||
Total H = 1.110131e+02
|
||||
Total O = 5.554912e+01
|
||||
|
||||
----------------------------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) 6.982e-25
|
||||
CH4 6.982e-25 7.326e-25 -24.156 -24.135 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) 7.247e-15
|
||||
H2 3.624e-15 3.802e-15 -14.441 -14.420 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 -63.566 -63.545 0.021
|
||||
S(-2) 1.160e-21
|
||||
HS- 7.654e-22 5.386e-22 -21.116 -21.269 -0.153
|
||||
H2S 3.944e-22 4.139e-22 -21.404 -21.383 0.021
|
||||
S-2 2.519e-27 7.403e-28 -26.599 -27.131 -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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
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) -21.28 -24.14 -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
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
H2S(g) -20.39 -21.38 -1.00 H2S
|
||||
Halite -3.47 -1.89 1.58 NaCl
|
||||
O2(g) -60.65 -63.55 -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 -10.11 4.88 S
|
||||
Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 5.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 3, part E.--Equilibrate mixture with calcite only.
|
||||
EQUILIBRIUM_PHASES 2
|
||||
Calcite 0.0
|
||||
USE solution 3
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 3, part E.--Equilibrate mixture with calcite only.
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using solution 3. Solution after simulation 3.
|
||||
Using pure phase assemblage 2.
|
||||
|
||||
-------------------------------Phase assemblage--------------------------------
|
||||
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05
|
||||
|
||||
-----------------------------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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.442 Charge balance
|
||||
pe = -1.808 Adjusted to redox equilibrium
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 2.390e-04
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
|
||||
Iterations = 3
|
||||
Total H = 1.110131e+02
|
||||
Total O = 5.554972e+01
|
||||
|
||||
----------------------------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) 3.290e-25
|
||||
CH4 3.290e-25 3.452e-25 -24.483 -24.462 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) 7.265e-15
|
||||
H2 3.633e-15 3.811e-15 -14.440 -14.419 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 -63.568 -63.547 0.021
|
||||
S(-2) 3.773e-22
|
||||
HS- 3.114e-22 2.191e-22 -21.507 -21.659 -0.153
|
||||
H2S 6.595e-23 6.920e-23 -22.181 -22.160 0.021
|
||||
S-2 2.494e-27 7.327e-28 -26.603 -27.135 -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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
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) -21.60 -24.46 -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
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
H2S(g) -21.16 -22.16 -1.00 H2S
|
||||
Halite -3.47 -1.89 1.58 NaCl
|
||||
O2(g) -60.65 -63.55 -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 -15.77 -10.89 4.88 S
|
||||
Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 6.
|
||||
------------------------------------
|
||||
|
||||
-----------
|
||||
End of run.
|
||||
-----------
|
||||
|
||||
No memory leaks
|
||||
24
ex4
Normal file
24
ex4
Normal file
@ -0,0 +1,24 @@
|
||||
TITLE Example 4a.--Rain water evaporation
|
||||
SOLUTION 1 Precipitation from Central Oklahoma
|
||||
units mg/L
|
||||
pH 4.5 # estimated
|
||||
temp 25.0
|
||||
Ca .384
|
||||
Mg .043
|
||||
Na .141
|
||||
K .036
|
||||
Cl .236
|
||||
C(4) .1 CO2(g) -3.5
|
||||
S(6) 1.3
|
||||
N(-3) .208
|
||||
N(5) .237
|
||||
REACTION 1
|
||||
H2O -1.0
|
||||
52.73 moles
|
||||
SAVE solution 2
|
||||
END
|
||||
TITLE Example 4b.--Factor of 20 more solution
|
||||
MIX
|
||||
2 20.
|
||||
SAVE solution 3
|
||||
END
|
||||
478
ex4.out
Normal file
478
ex4.out
Normal file
@ -0,0 +1,478 @@
|
||||
Input file: ../examples/ex4
|
||||
Output file: ex4.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 4a.--Rain water evaporation
|
||||
SOLUTION 1 Precipitation from Central Oklahoma
|
||||
units mg/L
|
||||
pH 4.5 # estimated
|
||||
temp 25.0
|
||||
Ca .384
|
||||
Mg .043
|
||||
Na .141
|
||||
K .036
|
||||
Cl .236
|
||||
C(4) .1 CO2(g) -3.5
|
||||
S(6) 1.3
|
||||
N(-3) .208
|
||||
N(5) .237
|
||||
REACTION 1
|
||||
H2O -1.0
|
||||
52.73 moles
|
||||
SAVE solution 2
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 4a.--Rain water evaporation
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1. Precipitation from Central Oklahoma
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 4.500
|
||||
pe = 4.000
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 2.581e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29
|
||||
Iterations = 3
|
||||
Total H = 1.110125e+02
|
||||
Total O = 5.550634e+01
|
||||
|
||||
---------------------------------Redox couples---------------------------------
|
||||
|
||||
Redox couple pe Eh (volts)
|
||||
|
||||
N(-3)/N(5) 9.2667 0.5482
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Anhydrite -5.57 -9.93 -4.36 CaSO4
|
||||
Aragonite -9.35 -17.69 -8.34 CaCO3
|
||||
Calcite -9.21 -17.69 -8.48 CaCO3
|
||||
CO2(g) -3.50 -4.97 -1.47 CO2
|
||||
Dolomite -19.02 -36.11 -17.09 CaMg(CO3)2
|
||||
Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O
|
||||
H2(g) -17.00 -20.15 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
Halite -11.98 -10.40 1.58 NaCl
|
||||
NH3(g) -11.35 -9.58 1.77 NH3
|
||||
O2(g) -49.19 -52.08 -2.89 O2
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using solution 1. Precipitation from Central Oklahoma
|
||||
Using reaction 1.
|
||||
|
||||
Reaction 1. Irreversible reaction defined in simulation 1.
|
||||
|
||||
5.273e+01 moles of the following reaction have been added:
|
||||
|
||||
Relative
|
||||
Reactant moles
|
||||
|
||||
H2O -1.00
|
||||
|
||||
Relative
|
||||
Element moles
|
||||
H -2.00
|
||||
O -1.00
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 3.148 Charge balance
|
||||
pe = 16.530 Adjusted to redox equilibrium
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 2.581e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31
|
||||
Iterations = 31
|
||||
Total H = 5.552525e+00
|
||||
Total O = 2.776344e+00
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Anhydrite -3.13 -7.49 -4.36 CaSO4
|
||||
Aragonite -9.52 -17.85 -8.34 CaCO3
|
||||
Calcite -9.37 -17.85 -8.48 CaCO3
|
||||
CH4(g) -133.83 -136.69 -2.86 CH4
|
||||
CO2(g) -2.19 -3.66 -1.47 CO2
|
||||
Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2
|
||||
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
|
||||
H2(g) -39.36 -42.51 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
H2S(g) -125.81 -126.81 -1.00 H2S
|
||||
Halite -9.41 -7.83 1.58 NaCl
|
||||
N2(g) -0.36 -3.62 -3.26 N2
|
||||
NH3(g) -56.32 -54.55 1.77 NH3
|
||||
O2(g) -4.48 -7.37 -2.89 O2
|
||||
Sulfur -92.34 -87.45 4.88 S
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 4b.--Factor of 20 more solution
|
||||
MIX
|
||||
2 20.
|
||||
SAVE solution 3
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 4b.--Factor of 20 more solution
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using mix 1.
|
||||
|
||||
Mixture 1.
|
||||
|
||||
2.000e+01 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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 3.148 Charge balance
|
||||
pe = 16.530 Adjusted to redox equilibrium
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 5.162e-04
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31
|
||||
Iterations = 0
|
||||
Total H = 1.110505e+02
|
||||
Total O = 5.552687e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Anhydrite -3.13 -7.49 -4.36 CaSO4
|
||||
Aragonite -9.52 -17.85 -8.34 CaCO3
|
||||
Calcite -9.37 -17.85 -8.48 CaCO3
|
||||
CH4(g) -133.83 -136.69 -2.86 CH4
|
||||
CO2(g) -2.19 -3.66 -1.47 CO2
|
||||
Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2
|
||||
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
|
||||
H2(g) -39.36 -42.51 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
H2S(g) -125.81 -126.81 -1.00 H2S
|
||||
Halite -9.41 -7.83 1.58 NaCl
|
||||
N2(g) -0.36 -3.62 -3.26 N2
|
||||
NH3(g) -56.32 -54.55 1.77 NH3
|
||||
O2(g) -4.48 -7.37 -2.89 O2
|
||||
Sulfur -92.34 -87.45 4.88 S
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 3.
|
||||
------------------------------------
|
||||
|
||||
-----------
|
||||
End of run.
|
||||
-----------
|
||||
|
||||
No memory leaks
|
||||
20
ex5
Normal file
20
ex5
Normal file
@ -0,0 +1,20 @@
|
||||
TITLE Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite.
|
||||
SOLUTION 1 PURE WATER
|
||||
pH 7.0
|
||||
temp 25.0
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Pyrite 0.0
|
||||
Goethite 0.0
|
||||
Calcite 0.0
|
||||
CO2(g) -3.5
|
||||
Gypsum 0.0 0.0
|
||||
REACTION 1
|
||||
O2 1.0
|
||||
NaCl 0.5
|
||||
0.0 0.001 0.005 0.01 0.05
|
||||
SELECTED_OUTPUT
|
||||
-file ex5.sel
|
||||
-total Cl
|
||||
-si Gypsum
|
||||
-equilibrium_phases pyrite goethite calcite CO2(g) gypsum
|
||||
END
|
||||
942
ex5.out
Normal file
942
ex5.out
Normal file
@ -0,0 +1,942 @@
|
||||
Input file: ../examples/ex5
|
||||
Output file: ex5.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 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite.
|
||||
SOLUTION 1 PURE WATER
|
||||
pH 7.0
|
||||
temp 25.0
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Pyrite 0.0
|
||||
Goethite 0.0
|
||||
Calcite 0.0
|
||||
CO2(g) -3.5
|
||||
Gypsum 0.0 0.0
|
||||
REACTION 1
|
||||
O2 1.0
|
||||
NaCl 0.5
|
||||
0.0 0.001 0.005 0.01 0.05
|
||||
SELECTED_OUTPUT
|
||||
file ex5.sel
|
||||
totals Cl
|
||||
si Gypsum
|
||||
equilibrium_phases pyrite goethite calcite CO2(g) gypsum
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite.
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1. PURE WATER
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
Pure water
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000
|
||||
pe = 4.000
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.082e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
|
||||
Iterations = 0
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550622e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
H2(g) -22.00 -25.15 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
O2(g) -39.19 -42.08 -2.89 O2
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using solution 1. PURE WATER
|
||||
Using pure phase assemblage 1.
|
||||
Using reaction 1.
|
||||
|
||||
Reaction 1. Irreversible reaction defined in simulation 1.
|
||||
|
||||
0.000e+00 moles of the following reaction have been added:
|
||||
|
||||
Relative
|
||||
Reactant moles
|
||||
|
||||
O2 1.00
|
||||
NaCl 0.50
|
||||
|
||||
Relative
|
||||
Element moles
|
||||
Cl 0.50
|
||||
Na 0.50
|
||||
O 2.00
|
||||
|
||||
-------------------------------Phase assemblage--------------------------------
|
||||
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log KT 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
|
||||
|
||||
-----------------------------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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.279 Charge balance
|
||||
pe = -4.943 Adjusted to redox equilibrium
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.082e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 14
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550867e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Anhydrite -6.35 -10.71 -4.36 CaSO4
|
||||
Aragonite -0.14 -8.48 -8.34 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
|
||||
FeS(ppt) -4.32 -8.23 -3.92 FeS
|
||||
Goethite -0.00 -1.00 -1.00 FeOOH
|
||||
Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O
|
||||
H2(g) -6.67 -9.82 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
H2S(g) -8.98 -9.98 -1.00 H2S
|
||||
Hematite 2.01 -2.00 -4.01 Fe2O3
|
||||
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
|
||||
Siderite -2.07 -12.96 -10.89 FeCO3
|
||||
Sulfur -8.19 -3.30 4.88 S
|
||||
|
||||
Reaction step 2.
|
||||
|
||||
Using solution 1. PURE WATER
|
||||
Using pure phase assemblage 1.
|
||||
Using reaction 1.
|
||||
|
||||
Reaction 1. Irreversible reaction defined in simulation 1.
|
||||
|
||||
1.000e-03 moles of the following reaction have been added:
|
||||
|
||||
Relative
|
||||
Reactant moles
|
||||
|
||||
O2 1.00
|
||||
NaCl 0.50
|
||||
|
||||
Relative
|
||||
Element moles
|
||||
Cl 0.50
|
||||
Na 0.50
|
||||
O 2.00
|
||||
|
||||
-------------------------------Phase assemblage--------------------------------
|
||||
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log KT 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
|
||||
|
||||
-----------------------------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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.171 Charge balance
|
||||
pe = -4.287 Adjusted to redox equilibrium
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.082e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 24
|
||||
Total H = 1.110122e+02
|
||||
Total O = 5.551018e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Anhydrite -2.24 -6.60 -4.36 CaSO4
|
||||
Aragonite -0.14 -8.48 -8.34 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
|
||||
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
|
||||
H2S(g) -9.25 -10.25 -1.00 H2S
|
||||
Halite -8.24 -6.66 1.58 NaCl
|
||||
Hematite 2.01 -2.00 -4.01 Fe2O3
|
||||
Mackinawite -4.41 -9.06 -4.65 FeS
|
||||
Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O
|
||||
O2(g) -67.65 -70.54 -2.89 O2
|
||||
Pyrite -0.00 -18.48 -18.48 FeS2
|
||||
Siderite -2.62 -13.51 -10.89 FeCO3
|
||||
Sulfur -7.36 -2.48 4.88 S
|
||||
|
||||
Reaction step 3.
|
||||
|
||||
Using solution 1. PURE WATER
|
||||
Using pure phase assemblage 1.
|
||||
Using reaction 1.
|
||||
|
||||
Reaction 1. Irreversible reaction defined in simulation 1.
|
||||
|
||||
5.000e-03 moles of the following reaction have been added:
|
||||
|
||||
Relative
|
||||
Reactant moles
|
||||
|
||||
O2 1.00
|
||||
NaCl 0.50
|
||||
|
||||
Relative
|
||||
Element moles
|
||||
Cl 0.50
|
||||
Na 0.50
|
||||
O 2.00
|
||||
|
||||
-------------------------------Phase assemblage--------------------------------
|
||||
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log KT 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
|
||||
|
||||
-----------------------------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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.982 Charge balance
|
||||
pe = -3.970 Adjusted to redox equilibrium
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.082e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 26
|
||||
Total H = 1.110111e+02
|
||||
Total O = 5.551757e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Anhydrite -1.28 -5.64 -4.36 CaSO4
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -9.81 -12.67 -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) -5.33 -9.25 -3.92 FeS
|
||||
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
|
||||
H2S(g) -9.32 -10.31 -1.00 H2S
|
||||
Halite -6.89 -5.30 1.58 NaCl
|
||||
Hematite 2.01 -2.00 -4.01 Fe2O3
|
||||
Mackinawite -4.60 -9.25 -4.65 FeS
|
||||
Melanterite -8.60 -10.80 -2.21 FeSO4:7H2O
|
||||
O2(g) -67.14 -70.03 -2.89 O2
|
||||
Pyrite 0.00 -18.48 -18.48 FeS2
|
||||
Siderite -2.75 -13.64 -10.89 FeCO3
|
||||
Sulfur -7.17 -2.29 4.88 S
|
||||
|
||||
Reaction step 4.
|
||||
|
||||
Using solution 1. PURE WATER
|
||||
Using pure phase assemblage 1.
|
||||
Using reaction 1.
|
||||
|
||||
Reaction 1. Irreversible reaction defined in simulation 1.
|
||||
|
||||
1.000e-02 moles of the following reaction have been added:
|
||||
|
||||
Relative
|
||||
Reactant moles
|
||||
|
||||
O2 1.00
|
||||
NaCl 0.50
|
||||
|
||||
Relative
|
||||
Element moles
|
||||
Cl 0.50
|
||||
Na 0.50
|
||||
O 2.00
|
||||
|
||||
-------------------------------Phase assemblage--------------------------------
|
||||
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log KT 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
|
||||
|
||||
-----------------------------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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.884 Charge balance
|
||||
pe = -3.817 Adjusted to redox equilibrium
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.082e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 25
|
||||
Total H = 1.110098e+02
|
||||
Total O = 5.552735e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Anhydrite -0.87 -5.23 -4.36 CaSO4
|
||||
Aragonite -0.14 -8.48 -8.34 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
|
||||
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
|
||||
H2S(g) -9.34 -10.34 -1.00 H2S
|
||||
Halite -6.32 -4.73 1.58 NaCl
|
||||
Hematite 2.01 -2.00 -4.01 Fe2O3
|
||||
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
|
||||
Siderite -2.81 -13.70 -10.89 FeCO3
|
||||
Sulfur -7.09 -2.21 4.88 S
|
||||
|
||||
Reaction step 5.
|
||||
|
||||
Using solution 1. PURE WATER
|
||||
Using pure phase assemblage 1.
|
||||
Using reaction 1.
|
||||
|
||||
Reaction 1. Irreversible reaction defined in simulation 1.
|
||||
|
||||
5.000e-02 moles of the following reaction have been added:
|
||||
|
||||
Relative
|
||||
Reactant moles
|
||||
|
||||
O2 1.00
|
||||
NaCl 0.50
|
||||
|
||||
Relative
|
||||
Element moles
|
||||
Cl 0.50
|
||||
Na 0.50
|
||||
O 2.00
|
||||
|
||||
-------------------------------Phase assemblage--------------------------------
|
||||
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log KT 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
|
||||
|
||||
-----------------------------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
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.719 Charge balance
|
||||
pe = -3.565 Adjusted to redox equilibrium
|
||||
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
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -4.778e-11
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 25
|
||||
Total H = 1.109631e+02
|
||||
Total O = 5.555309e+01
|
||||
|
||||
----------------------------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
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Anhydrite -0.22 -4.58 -4.36 CaSO4
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Calcite -0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -10.95 -13.81 -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 -9.46 -3.92 FeS
|
||||
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
|
||||
Halite -5.00 -3.42 1.58 NaCl
|
||||
Hematite 2.01 -2.00 -4.01 Fe2O3
|
||||
Mackinawite -4.81 -9.46 -4.65 FeS
|
||||
Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O
|
||||
O2(g) -66.57 -69.47 -2.89 O2
|
||||
Pyrite -0.00 -18.48 -18.48 FeS2
|
||||
Siderite -2.89 -13.78 -10.89 FeCO3
|
||||
Sulfur -6.96 -2.08 4.88 S
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-----------
|
||||
End of run.
|
||||
-----------
|
||||
|
||||
No memory leaks
|
||||
7
ex5.sel
Normal file
7
ex5.sel
Normal file
@ -0,0 +1,7 @@
|
||||
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
|
||||
169
ex6
Normal file
169
ex6
Normal file
@ -0,0 +1,169 @@
|
||||
TITLE Example 6A.--React to phase boundaries.
|
||||
SOLUTION 1 PURE WATER
|
||||
pH 7.0 charge
|
||||
temp 25.0
|
||||
PHASES
|
||||
Gibbsite
|
||||
Al(OH)3 + 3 H+ = Al+3 + 3 H2O
|
||||
log_k 8.049
|
||||
delta_h -22.792 kcal
|
||||
Kaolinite
|
||||
Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
|
||||
log_k 5.708
|
||||
delta_h -35.306 kcal
|
||||
K-mica
|
||||
KAl3Si3O10(OH)2 + 10 H+ = 3 Al+3 + 3 H4SiO4 + K+
|
||||
log_k 12.970
|
||||
delta_h -59.377 kcal
|
||||
K-feldspar
|
||||
KAlSi3O8 + 4 H2O + 4 H+ = Al+3 + 3 H4SiO4 + K+
|
||||
log_k 0.875
|
||||
delta_h -12.467 kcal
|
||||
SELECTED_OUTPUT
|
||||
-file ex6A-B.sel
|
||||
-activities K+ H+ H4SiO4
|
||||
-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
|
||||
reach gibbsite saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 KAlSi3O8 10.0
|
||||
Kaolinite 0.0 0.0
|
||||
K-mica 0.0 0.0
|
||||
K-feldspar 0.0 0.0
|
||||
END
|
||||
TITLE Example 6A2.--Find amount of K-feldspar dissolved to
|
||||
reach kaolinite saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 0.0
|
||||
Kaolinite 0.0 KAlSi3O8 10.0
|
||||
K-mica 0.0 0.0
|
||||
K-feldspar 0.0 0.0
|
||||
END
|
||||
TITLE Example 6A3.--Find amount of K-feldspar dissolved to
|
||||
reach K-mica saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 0.0
|
||||
Kaolinite 0.0 0.0
|
||||
K-mica 0.0 KAlSi3O8 10.0
|
||||
K-feldspar 0.0 0.0
|
||||
END
|
||||
TITLE Example 6A4.--Find amount of K-feldspar dissolved to
|
||||
reach K-feldspar saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 0.0
|
||||
Kaolinite 0.0 0.0
|
||||
K-mica 0.0 0.0
|
||||
K-feldspar 0.0 KAlSi3O8 10.0
|
||||
END
|
||||
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,
|
||||
but no kaolinite
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Kaolinite 0.0 KAlSi3O8 10.0
|
||||
K-mica 0.0 1.0
|
||||
END
|
||||
TITLE Example 6B.--Path between phase boundaries.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Kaolinite 0.0 0.0
|
||||
Gibbsite 0.0 0.0
|
||||
K-mica 0.0 0.0
|
||||
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
|
||||
8.0 16.0 32.0 64.0 100 200 umol
|
||||
END
|
||||
TITLE Example 6C.--kinetic calculation
|
||||
SOLUTION 1
|
||||
-units mol/kgw
|
||||
Al 1.e-13
|
||||
K 1.e-13
|
||||
Si 3.e-13
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 0.0
|
||||
Kaolinite 0.0 0.0
|
||||
K-mica 0.0 0.0
|
||||
KINETICS 1
|
||||
K-feldspar
|
||||
# k0 * A/V = 1e-16 mol/cm2/s * (10% fsp, 0.1mm cubes) 136/cm = 136.e-13 mol/dm3/s
|
||||
-parms 1.36e-11
|
||||
-m0 2.16
|
||||
-m 1.94
|
||||
-step_divide 1e-6
|
||||
-steps 1e2 1e3 1e4 1e5 1e6 1e7 1e8
|
||||
INCREMENTAL_REACTIONS true
|
||||
RATES
|
||||
K-feldspar
|
||||
-start
|
||||
10 REM store the initial amount of K-feldspar
|
||||
20 IF EXISTS(1) = 0 THEN PUT(M, 1)
|
||||
30 REM calculate moles of reaction
|
||||
40 SR_kfld = SR("K-feldspar")
|
||||
50 moles = PARM(1) * (M/M0)^0.67 * (1 - SR_kfld) * TIME
|
||||
60 REM The following is for printout of phase transitions
|
||||
80 REM Start Gibbsite
|
||||
90 if ABS(SI("Gibbsite")) > 1e-3 THEN GOTO 150
|
||||
100 i = 2
|
||||
110 GOSUB 1500
|
||||
150 REM Start Gibbsite -> Kaolinite
|
||||
160 if ABS(SI("Kaolinite")) > 1e-3 THEN GOTO 200
|
||||
170 i = 3
|
||||
180 GOSUB 1500
|
||||
200 REM End Gibbsite -> Kaolinite
|
||||
210 if ABS(SI("Kaolinite")) > 1e-3 OR EQUI("Gibbsite") > 0 THEN GOTO 250
|
||||
220 i = 4
|
||||
230 GOSUB 1500
|
||||
250 REM Start Kaolinite -> K-mica
|
||||
260 if ABS(SI("K-mica")) > 1e-3 THEN GOTO 300
|
||||
270 i = 5
|
||||
280 GOSUB 1500
|
||||
300 REM End Kaolinite -> K-mica
|
||||
310 if ABS(SI("K-mica")) > 1e-3 OR EQUI("Kaolinite") > 0 THEN GOTO 350
|
||||
320 i = 6
|
||||
330 GOSUB 1500
|
||||
350 REM Start K-mica -> K-feldspar
|
||||
360 if ABS(SI("K-feldspar")) > 1e-3 THEN GOTO 1000
|
||||
370 i = 7
|
||||
380 GOSUB 1500
|
||||
1000 SAVE moles
|
||||
1010 END
|
||||
1500 REM subroutine to store data
|
||||
1510 if GET(i) >= M THEN RETURN
|
||||
1520 PUT(M, i)
|
||||
1530 PUT(TOTAL_TIME, i, 1)
|
||||
1540 PUT(LA("K+")-LA("H+"), i, 2)
|
||||
1550 PUT(LA("H4SiO4"), i, 3)
|
||||
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"
|
||||
20 PRINT " Transition Time K-feldspar LA(K/H) LA(H4SiO4)"
|
||||
30 PRINT " reacted"
|
||||
40 PRINT " (moles)"
|
||||
50 FOR i = 2 TO 7
|
||||
60 READ s$
|
||||
70 IF EXISTS(i) THEN PRINT s$, GET(i,1), GET(1) - GET(i), GET(i,2), GET(i,3)
|
||||
80 NEXT i
|
||||
SELECTED_OUTPUT
|
||||
-file ex6C.sel
|
||||
-reset false
|
||||
USER_PUNCH
|
||||
-head pH+log[K] log[H4SiO4]
|
||||
10 PUNCH LA("K+")-LA("H+") LA("H4SiO4")
|
||||
END
|
||||
22
ex6A-B.sel
Normal file
22
ex6A-B.sel
Normal file
@ -0,0 +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 10.3913 -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 9.18486 -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 8.28843 -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 8.00825 -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 9.04332 -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 -3.25853 -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 -1.25583 -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 11.4644 -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 -1.23087 -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 -1.59139 -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 -2.00498 -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 9.81121 -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 9.60406 -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 -2.76934 -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 8.98547 -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 -3.37711 -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 8.47416 -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 8.39655 -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 -3.51497 -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 8.43756 -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
|
||||
9
ex6C.sel
Normal file
9
ex6C.sel
Normal file
@ -0,0 +1,9 @@
|
||||
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
|
||||
42
ex7
Normal file
42
ex7
Normal file
@ -0,0 +1,42 @@
|
||||
TITLE Example 7.--Organic decomposition with fixed-pressure and
|
||||
fixed-volume gas phases
|
||||
SOLUTION 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Calcite
|
||||
CO2(g) -1.5
|
||||
SAVE solution 1
|
||||
SELECTED_OUTPUT
|
||||
-reset false
|
||||
-file ex7.sel
|
||||
-simulation true
|
||||
-state true
|
||||
-reaction true
|
||||
-si CO2(g) CH4(g) N2(g) NH3(g)
|
||||
-gas CO2(g) CH4(g) N2(g) NH3(g)
|
||||
END
|
||||
# Simulation 2: Decomposition of organic matter, CH2O(NH3).07,
|
||||
# at fixed pressure of 1.1 atm
|
||||
USE solution 1
|
||||
GAS_PHASE 1 Fixed-pressure gas phase
|
||||
-fixed_pressure
|
||||
-pressure 1.1
|
||||
CO2(g) 0.0
|
||||
CH4(g) 0.0
|
||||
N2(g) 0.0
|
||||
NH3(g) 0.0
|
||||
REACTION 1
|
||||
CH2O(NH3)0.07 1.0
|
||||
1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol
|
||||
END
|
||||
# Simulation 3: Decomposition of organic matter, CH2O(NH3).07,
|
||||
# at fixed volume of 22.5 L
|
||||
USE solution 1
|
||||
USE reaction 1
|
||||
GAS_PHASE 1 Fixed volume gas phase
|
||||
-fixed_volume
|
||||
-volume 22.5
|
||||
CO2(g) 0.0
|
||||
CH4(g) 0.0
|
||||
N2(g) 0.0
|
||||
NH3(g) 0.0
|
||||
END
|
||||
27
ex7.sel
Normal file
27
ex7.sel
Normal file
@ -0,0 +1,27 @@
|
||||
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 -26.2035 -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
|
||||
183
ex8
Normal file
183
ex8
Normal file
@ -0,0 +1,183 @@
|
||||
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
|
||||
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
|
||||
#
|
||||
# Model definitions
|
||||
#
|
||||
PHASES
|
||||
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
|
||||
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
|
||||
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
|
||||
27
ex8.sel
Normal file
27
ex8.sel
Normal file
@ -0,0 +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 13.6659 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 13.0946 8.4566e-05 1.0266e-05 4.9051e-06
|
||||
23 react 2 -99 0 1 7 12.8088 7.4581e-05 2.0039e-05 4.9534e-06
|
||||
24 react 2 -99 0 1 7.25 12.523 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 11.9517 3.5918e-05 5.7508e-05 4.9871e-06
|
||||
27 react 2 -99 0 1 8 11.6658 2.5127e-05 6.7404e-05 4.9897e-06
|
||||
127
ex9
Normal file
127
ex9
Normal file
@ -0,0 +1,127 @@
|
||||
TITLE Example 9.--Kinetically controlled oxidation of ferrous
|
||||
iron. Decoupled valence states of iron.
|
||||
SOLUTION_MASTER_SPECIES
|
||||
Fe_di Fe_di+2 0.0 Fe_di 55.847
|
||||
Fe_tri Fe_tri+3 0.0 Fe_tri 55.847
|
||||
SOLUTION_SPECIES
|
||||
Fe_di+2 = Fe_di+2
|
||||
log_k 0.0
|
||||
Fe_tri+3 = Fe_tri+3
|
||||
log_k 0.0
|
||||
#
|
||||
# Fe+2 species
|
||||
#
|
||||
Fe_di+2 + H2O = Fe_diOH+ + H+
|
||||
log_k -9.5
|
||||
delta_h 13.20 kcal
|
||||
#
|
||||
#... and also other Fe+2 species
|
||||
#
|
||||
Fe_di+2 + Cl- = Fe_diCl+
|
||||
log_k 0.14
|
||||
Fe_di+2 + CO3-2 = Fe_diCO3
|
||||
log_k 4.38
|
||||
Fe_di+2 + HCO3- = Fe_diHCO3+
|
||||
log_k 2.0
|
||||
Fe_di+2 + SO4-2 = Fe_diSO4
|
||||
log_k 2.25
|
||||
delta_h 3.230 kcal
|
||||
Fe_di+2 + HSO4- = Fe_diHSO4+
|
||||
log_k 1.08
|
||||
Fe_di+2 + 2HS- = Fe_di(HS)2
|
||||
log_k 8.95
|
||||
Fe_di+2 + 3HS- = Fe_di(HS)3-
|
||||
log_k 10.987
|
||||
Fe_di+2 + HPO4-2 = Fe_diHPO4
|
||||
log_k 3.6
|
||||
Fe_di+2 + H2PO4- = Fe_diH2PO4+
|
||||
log_k 2.7
|
||||
Fe_di+2 + F- = Fe_diF+
|
||||
log_k 1.0
|
||||
#
|
||||
# Fe+3 species
|
||||
#
|
||||
Fe_tri+3 + H2O = Fe_triOH+2 + H+
|
||||
log_k -2.19
|
||||
delta_h 10.4 kcal
|
||||
#
|
||||
#... and also other Fe+3 species
|
||||
#
|
||||
Fe_tri+3 + 2 H2O = Fe_tri(OH)2+ + 2 H+
|
||||
log_k -5.67
|
||||
delta_h 17.1 kcal
|
||||
Fe_tri+3 + 3 H2O = Fe_tri(OH)3 + 3 H+
|
||||
log_k -12.56
|
||||
delta_h 24.8 kcal
|
||||
Fe_tri+3 + 4 H2O = Fe_tri(OH)4- + 4 H+
|
||||
log_k -21.6
|
||||
delta_h 31.9 kcal
|
||||
2 Fe_tri+3 + 2 H2O = Fe_tri2(OH)2+4 + 2 H+
|
||||
log_k -2.95
|
||||
delta_h 13.5 kcal
|
||||
3 Fe_tri+3 + 4 H2O = Fe_tri3(OH)4+5 + 4 H+
|
||||
log_k -6.3
|
||||
delta_h 14.3 kcal
|
||||
Fe_tri+3 + Cl- = Fe_triCl+2
|
||||
log_k 1.48
|
||||
delta_h 5.6 kcal
|
||||
Fe_tri+3 + 2 Cl- = Fe_triCl2+
|
||||
log_k 2.13
|
||||
Fe_tri+3 + 3 Cl- = Fe_triCl3
|
||||
log_k 1.13
|
||||
Fe_tri+3 + SO4-2 = Fe_triSO4+
|
||||
log_k 4.04
|
||||
delta_h 3.91 kcal
|
||||
Fe_tri+3 + HSO4- = Fe_triHSO4+2
|
||||
log_k 2.48
|
||||
Fe_tri+3 + 2 SO4-2 = Fe_tri(SO4)2-
|
||||
log_k 5.38
|
||||
delta_h 4.60 kcal
|
||||
Fe_tri+3 + HPO4-2 = Fe_triHPO4+
|
||||
log_k 5.43
|
||||
delta_h 5.76 kcal
|
||||
Fe_tri+3 + H2PO4- = Fe_triH2PO4+2
|
||||
log_k 5.43
|
||||
Fe_tri+3 + F- = Fe_triF+2
|
||||
log_k 6.2
|
||||
delta_h 2.7 kcal
|
||||
Fe_tri+3 + 2 F- = Fe_triF2+
|
||||
log_k 10.8
|
||||
delta_h 4.8 kcal
|
||||
Fe_tri+3 + 3 F- = Fe_triF3
|
||||
log_k 14.0
|
||||
delta_h 5.4 kcal
|
||||
PHASES
|
||||
Goethite
|
||||
Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O
|
||||
log_k -1.0
|
||||
END
|
||||
SOLUTION 1
|
||||
pH 7.0
|
||||
pe 10.0 O2(g) -0.67
|
||||
Fe_di 0.1
|
||||
Na 10.
|
||||
Cl 10. charge
|
||||
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
|
||||
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
|
||||
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")
|
||||
END
|
||||
13
ex9.sel
Normal file
13
ex9.sel
Normal file
@ -0,0 +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
|
||||
Loading…
x
Reference in New Issue
Block a user