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phreeqcpp results match phreeqc
Getting ready for 2.14.3. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@2285 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
93683e57ef
commit
560c45ad40
198
ex2.out
198
ex2.out
@ -2379,14 +2379,14 @@ Ca 1.602e-02
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CaSO4 5.890e-03 5.945e-03 -2.230 -2.226 0.004
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CaHSO4+ 1.240e-08 1.022e-08 -7.907 -7.990 -0.084
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CaOH+ 5.242e-09 4.323e-09 -8.280 -8.364 -0.084
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H(0) 8.168e-35
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H2 4.084e-35 4.122e-35 -34.389 -34.385 0.004
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O(0) 1.643e-15
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O2 8.217e-16 8.294e-16 -15.085 -15.081 0.004
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H(0) 8.158e-35
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H2 4.079e-35 4.117e-35 -34.389 -34.385 0.004
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O(0) 1.647e-15
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O2 8.236e-16 8.313e-16 -15.084 -15.080 0.004
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S(-2) 0.000e+00
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HS- 0.000e+00 0.000e+00 -103.700 -103.788 -0.088
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H2S 0.000e+00 0.000e+00 -103.862 -103.858 0.004
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S-2 0.000e+00 0.000e+00 -108.867 -109.192 -0.325
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HS- 0.000e+00 0.000e+00 -103.702 -103.790 -0.088
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H2S 0.000e+00 0.000e+00 -103.864 -103.860 0.004
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S-2 0.000e+00 0.000e+00 -108.869 -109.194 -0.325
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S(6) 1.602e-02
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SO4-2 1.013e-02 4.779e-03 -1.994 -2.321 -0.327
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CaSO4 5.890e-03 5.945e-03 -2.230 -2.226 0.004
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@ -2399,9 +2399,9 @@ S(6) 1.602e-02
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Anhydrite -0.03 -4.63 -4.60 CaSO4
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Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
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H2(g) -31.12 -34.38 -3.26 H2
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H2(g) -31.12 -34.39 -3.26 H2
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H2O(g) -0.83 0.00 0.83 H2O
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H2S(g) -102.56 -103.86 -1.29 H2S
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H2S(g) -102.57 -103.86 -1.29 H2S
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O2(g) -12.04 -15.08 -3.05 O2
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Sulfur -77.00 -72.74 4.26 S
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@ -2536,7 +2536,7 @@ Ca 1.597e-02
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H(0) 1.511e-34
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H2 7.556e-35 7.627e-35 -34.122 -34.118 0.004
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O(0) 1.637e-15
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O2 8.187e-16 8.264e-16 -15.087 -15.083 0.004
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O2 8.187e-16 8.263e-16 -15.087 -15.083 0.004
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S(-2) 0.000e+00
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HS- 0.000e+00 0.000e+00 -102.831 -102.919 -0.088
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H2S 0.000e+00 0.000e+00 -102.987 -102.983 0.004
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@ -2687,14 +2687,14 @@ Ca 1.588e-02
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CaSO4 5.884e-03 5.939e-03 -2.230 -2.226 0.004
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CaHSO4+ 1.456e-08 1.200e-08 -7.837 -7.921 -0.084
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CaOH+ 4.735e-09 3.902e-09 -8.325 -8.409 -0.084
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H(0) 2.865e-34
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H2 1.433e-34 1.446e-34 -33.844 -33.840 0.004
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O(0) 1.531e-15
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O2 7.656e-16 7.727e-16 -15.116 -15.112 0.004
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H(0) 2.871e-34
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H2 1.435e-34 1.449e-34 -33.843 -33.839 0.004
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O(0) 1.525e-15
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O2 7.626e-16 7.697e-16 -15.118 -15.114 0.004
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S(-2) 0.000e+00
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HS- 0.000e+00 0.000e+00 -101.918 -102.006 -0.088
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H2S 0.000e+00 0.000e+00 -102.068 -102.064 0.004
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S-2 0.000e+00 0.000e+00 -107.024 -107.349 -0.326
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HS- 0.000e+00 0.000e+00 -101.914 -102.003 -0.088
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H2S 0.000e+00 0.000e+00 -102.064 -102.060 0.004
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S-2 0.000e+00 0.000e+00 -107.020 -107.346 -0.326
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S(6) 1.588e-02
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SO4-2 9.999e-03 4.704e-03 -2.000 -2.328 -0.327
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CaSO4 5.884e-03 5.939e-03 -2.230 -2.226 0.004
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@ -2710,7 +2710,7 @@ S(6) 1.588e-02
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H2(g) -30.56 -33.84 -3.28 H2
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H2O(g) -0.74 0.00 0.74 H2O
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H2S(g) -100.73 -102.06 -1.33 H2S
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O2(g) -12.05 -15.11 -3.06 O2
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O2(g) -12.06 -15.11 -3.06 O2
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Sulfur -75.69 -71.50 4.19 S
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Reaction step 35.
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@ -2968,7 +2968,7 @@ Gypsum -0.04 -4.70 -4.66 1.000e+00 0 -1.000e+00
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----------------------------Description of solution----------------------------
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pH = 6.650 Charge balance
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pe = 8.275 Adjusted to redox equilibrium
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pe = 8.365 Adjusted to redox equilibrium
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Activity of water = 1.000
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Ionic strength = 3.717e-02
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Mass of water (kg) = 1.036e+00
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@ -2995,14 +2995,14 @@ Ca 1.468e-02
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CaSO4 5.386e-03 5.433e-03 -2.269 -2.265 0.004
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CaHSO4+ 1.572e-08 1.300e-08 -7.803 -7.886 -0.083
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CaOH+ 4.049e-09 3.349e-09 -8.393 -8.475 -0.083
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H(0) 1.428e-33
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H2 7.138e-34 7.199e-34 -33.146 -33.143 0.004
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O(0) 6.683e-16
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O2 3.342e-16 3.370e-16 -15.476 -15.472 0.004
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H(0) 9.433e-34
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H2 4.716e-34 4.757e-34 -33.326 -33.323 0.004
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O(0) 1.531e-15
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O2 7.653e-16 7.719e-16 -15.116 -15.112 0.004
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S(-2) 0.000e+00
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HS- 0.000e+00 0.000e+00 -99.535 -99.621 -0.086
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H2S 0.000e+00 0.000e+00 -99.665 -99.661 0.004
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S-2 0.000e+00 0.000e+00 -104.590 -104.909 -0.320
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HS- 0.000e+00 0.000e+00 -100.255 -100.341 -0.086
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H2S 0.000e+00 0.000e+00 -100.385 -100.381 0.004
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S-2 0.000e+00 0.000e+00 -105.309 -105.629 -0.320
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S(6) 1.468e-02
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SO4-2 9.291e-03 4.435e-03 -2.032 -2.353 -0.321
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CaSO4 5.386e-03 5.433e-03 -2.269 -2.265 0.004
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@ -3015,11 +3015,11 @@ S(6) 1.468e-02
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Anhydrite 0.00 -4.70 -4.70 CaSO4
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Gypsum -0.04 -4.70 -4.66 CaSO4:2H2O
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H2(g) -29.85 -33.14 -3.29 H2
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H2(g) -30.03 -33.32 -3.29 H2
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H2O(g) -0.66 0.00 0.66 H2O
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H2S(g) -98.29 -99.66 -1.37 H2S
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O2(g) -12.40 -15.47 -3.07 O2
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Sulfur -73.92 -69.81 4.11 S
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H2S(g) -99.01 -100.38 -1.37 H2S
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O2(g) -12.04 -15.11 -3.07 O2
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Sulfur -74.46 -70.35 4.11 S
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Reaction step 39.
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@ -3072,14 +3072,14 @@ Ca 1.438e-02
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CaSO4 5.262e-03 5.307e-03 -2.279 -2.275 0.004
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CaHSO4+ 1.600e-08 1.325e-08 -7.796 -7.878 -0.082
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CaOH+ 3.894e-09 3.223e-09 -8.410 -8.492 -0.082
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H(0) 1.265e-33
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H2 6.326e-34 6.380e-34 -33.199 -33.195 0.004
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O(0) 1.530e-15
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O2 7.649e-16 7.714e-16 -15.116 -15.113 0.004
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H(0) 1.266e-33
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H2 6.332e-34 6.385e-34 -33.198 -33.195 0.004
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O(0) 1.527e-15
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O2 7.636e-16 7.700e-16 -15.117 -15.113 0.004
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S(-2) 0.000e+00
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HS- 0.000e+00 0.000e+00 -99.845 -99.931 -0.086
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H2S 0.000e+00 0.000e+00 -99.970 -99.966 0.004
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S-2 0.000e+00 0.000e+00 -104.887 -105.205 -0.318
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HS- 0.000e+00 0.000e+00 -99.843 -99.929 -0.086
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H2S 0.000e+00 0.000e+00 -99.968 -99.965 0.004
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S-2 0.000e+00 0.000e+00 -104.886 -105.204 -0.318
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S(6) 1.438e-02
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SO4-2 9.115e-03 4.368e-03 -2.040 -2.360 -0.319
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CaSO4 5.262e-03 5.307e-03 -2.279 -2.275 0.004
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@ -3092,9 +3092,9 @@ S(6) 1.438e-02
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Anhydrite 0.00 -4.71 -4.71 CaSO4
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Gypsum -0.05 -4.71 -4.67 CaSO4:2H2O
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H2(g) -29.90 -33.20 -3.30 H2
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H2(g) -29.90 -33.19 -3.30 H2
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H2O(g) -0.64 0.00 0.64 H2O
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H2S(g) -98.59 -99.97 -1.38 H2S
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H2S(g) -98.59 -99.96 -1.38 H2S
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O2(g) -12.04 -15.11 -3.07 O2
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Sulfur -74.16 -70.07 4.09 S
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@ -3149,14 +3149,14 @@ Ca 1.408e-02
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CaSO4 5.138e-03 5.181e-03 -2.289 -2.286 0.004
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CaHSO4+ 1.628e-08 1.349e-08 -7.788 -7.870 -0.082
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CaOH+ 3.744e-09 3.102e-09 -8.427 -8.508 -0.082
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H(0) 1.694e-33
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H2 8.470e-34 8.540e-34 -33.072 -33.069 0.004
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O(0) 1.529e-15
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O2 7.647e-16 7.710e-16 -15.117 -15.113 0.004
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H(0) 1.692e-33
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H2 8.459e-34 8.529e-34 -33.073 -33.069 0.004
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O(0) 1.534e-15
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O2 7.668e-16 7.731e-16 -15.115 -15.112 0.004
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S(-2) 0.000e+00
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HS- 0.000e+00 0.000e+00 -99.438 -99.523 -0.085
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H2S 0.000e+00 0.000e+00 -99.558 -99.554 0.004
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S-2 0.000e+00 0.000e+00 -104.468 -104.785 -0.316
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HS- 0.000e+00 0.000e+00 -99.441 -99.526 -0.085
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H2S 0.000e+00 0.000e+00 -99.560 -99.557 0.004
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S-2 0.000e+00 0.000e+00 -104.471 -104.787 -0.316
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S(6) 1.408e-02
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SO4-2 8.941e-03 4.301e-03 -2.049 -2.366 -0.318
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CaSO4 5.138e-03 5.181e-03 -2.289 -2.286 0.004
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@ -3171,9 +3171,9 @@ S(6) 1.408e-02
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Gypsum -0.06 -4.73 -4.67 CaSO4:2H2O
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H2(g) -29.77 -33.07 -3.30 H2
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H2O(g) -0.62 0.00 0.62 H2O
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H2S(g) -98.17 -99.55 -1.38 H2S
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H2S(g) -98.17 -99.56 -1.38 H2S
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O2(g) -12.04 -15.11 -3.08 O2
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Sulfur -73.86 -69.78 4.08 S
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Sulfur -73.86 -69.79 4.08 S
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Reaction step 41.
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@ -3199,7 +3199,7 @@ Gypsum -0.07 -4.74 -4.67 1.000e+00 0 -1.000e+00
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----------------------------Description of solution----------------------------
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pH = 6.621 Charge balance
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pe = 8.209 Adjusted to redox equilibrium
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pe = 8.253 Adjusted to redox equilibrium
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Activity of water = 1.000
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Ionic strength = 3.507e-02
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Mass of water (kg) = 1.036e+00
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@ -3226,14 +3226,14 @@ Ca 1.378e-02
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CaSO4 5.015e-03 5.056e-03 -2.300 -2.296 0.004
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CaHSO4+ 1.656e-08 1.373e-08 -7.781 -7.862 -0.081
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CaOH+ 3.600e-09 2.986e-09 -8.444 -8.525 -0.081
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H(0) 2.163e-33
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H2 1.081e-33 1.090e-33 -32.966 -32.963 0.004
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O(0) 1.676e-15
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O2 8.380e-16 8.448e-16 -15.077 -15.073 0.004
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H(0) 1.765e-33
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H2 8.824e-34 8.895e-34 -33.054 -33.051 0.004
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O(0) 2.517e-15
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O2 1.258e-15 1.269e-15 -14.900 -14.897 0.004
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S(-2) 0.000e+00
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HS- 0.000e+00 0.000e+00 -99.114 -99.198 -0.085
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H2S 0.000e+00 0.000e+00 -99.228 -99.225 0.004
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S-2 0.000e+00 0.000e+00 -104.131 -104.446 -0.315
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HS- 0.000e+00 0.000e+00 -99.467 -99.552 -0.085
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H2S 0.000e+00 0.000e+00 -99.581 -99.578 0.004
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S-2 0.000e+00 0.000e+00 -104.485 -104.799 -0.315
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S(6) 1.378e-02
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SO4-2 8.767e-03 4.234e-03 -2.057 -2.373 -0.316
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CaSO4 5.015e-03 5.056e-03 -2.300 -2.296 0.004
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@ -3246,11 +3246,11 @@ S(6) 1.378e-02
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Anhydrite 0.00 -4.74 -4.74 CaSO4
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Gypsum -0.07 -4.74 -4.67 CaSO4:2H2O
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H2(g) -29.66 -32.96 -3.30 H2
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H2(g) -29.75 -33.05 -3.30 H2
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H2O(g) -0.60 0.00 0.60 H2O
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H2S(g) -97.83 -99.22 -1.39 H2S
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O2(g) -12.00 -15.07 -3.08 O2
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Sulfur -73.62 -69.56 4.06 S
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H2S(g) -98.18 -99.58 -1.39 H2S
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O2(g) -11.82 -14.90 -3.08 O2
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Sulfur -73.89 -69.83 4.06 S
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Reaction step 42.
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@ -3380,13 +3380,13 @@ Ca 1.319e-02
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CaSO4 4.771e-03 4.808e-03 -2.321 -2.318 0.003
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CaHSO4+ 1.709e-08 1.420e-08 -7.767 -7.848 -0.080
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CaOH+ 3.329e-09 2.766e-09 -8.478 -8.558 -0.080
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H(0) 3.980e-33
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H2 1.990e-33 2.005e-33 -32.701 -32.698 0.003
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O(0) 1.562e-15
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O2 7.811e-16 7.872e-16 -15.107 -15.104 0.003
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H(0) 3.978e-33
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H2 1.989e-33 2.005e-33 -32.701 -32.698 0.003
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O(0) 1.563e-15
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O2 7.816e-16 7.877e-16 -15.107 -15.104 0.003
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S(-2) 0.000e+00
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HS- 0.000e+00 0.000e+00 -98.252 -98.336 -0.084
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H2S 0.000e+00 0.000e+00 -98.356 -98.353 0.003
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HS- 0.000e+00 0.000e+00 -98.253 -98.337 -0.084
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H2S 0.000e+00 0.000e+00 -98.357 -98.353 0.003
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S-2 0.000e+00 0.000e+00 -103.246 -103.557 -0.311
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S(6) 1.319e-02
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SO4-2 8.422e-03 4.101e-03 -2.075 -2.387 -0.313
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@ -3507,7 +3507,7 @@ Gypsum -0.11 -4.80 -4.69 1.000e+00 0 -1.000e+00
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----------------------------Description of solution----------------------------
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pH = 6.584 Charge balance
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pe = 7.984 Adjusted to redox equilibrium
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pe = 7.983 Adjusted to redox equilibrium
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Activity of water = 1.000
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Ionic strength = 3.233e-02
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Mass of water (kg) = 1.036e+00
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@ -3534,14 +3534,14 @@ Ca 1.261e-02
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CaSO4 4.530e-03 4.564e-03 -2.344 -2.341 0.003
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CaHSO4+ 1.760e-08 1.466e-08 -7.754 -7.834 -0.080
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CaOH+ 3.078e-09 2.563e-09 -8.512 -8.591 -0.080
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H(0) 7.010e-33
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H2 3.505e-33 3.531e-33 -32.455 -32.452 0.003
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O(0) 1.568e-15
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O2 7.841e-16 7.900e-16 -15.106 -15.102 0.003
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H(0) 7.053e-33
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H2 3.527e-33 3.553e-33 -32.453 -32.449 0.003
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O(0) 1.549e-15
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O2 7.746e-16 7.804e-16 -15.111 -15.108 0.003
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S(-2) 0.000e+00
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HS- 0.000e+00 0.000e+00 -97.466 -97.548 -0.083
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H2S 0.000e+00 0.000e+00 -97.558 -97.555 0.003
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S-2 0.000e+00 0.000e+00 -102.434 -102.742 -0.308
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HS- 0.000e+00 0.000e+00 -97.455 -97.538 -0.083
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H2S 0.000e+00 0.000e+00 -97.547 -97.544 0.003
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S-2 0.000e+00 0.000e+00 -102.424 -102.732 -0.308
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S(6) 1.261e-02
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SO4-2 8.083e-03 3.968e-03 -2.092 -2.401 -0.309
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CaSO4 4.530e-03 4.564e-03 -2.344 -2.341 0.003
|
||||
@ -3554,11 +3554,11 @@ S(6) 1.261e-02
|
||||
|
||||
Anhydrite 0.00 -4.80 -4.80 CaSO4
|
||||
Gypsum -0.11 -4.80 -4.69 CaSO4:2H2O
|
||||
H2(g) -29.14 -32.45 -3.32 H2
|
||||
H2(g) -29.13 -32.45 -3.32 H2
|
||||
H2O(g) -0.52 0.00 0.52 H2O
|
||||
H2S(g) -96.13 -97.55 -1.43 H2S
|
||||
O2(g) -12.02 -15.10 -3.09 O2
|
||||
Sulfur -72.41 -68.42 3.99 S
|
||||
H2S(g) -96.12 -97.54 -1.43 H2S
|
||||
O2(g) -12.02 -15.11 -3.09 O2
|
||||
Sulfur -72.40 -68.41 3.99 S
|
||||
|
||||
Reaction step 46.
|
||||
|
||||
@ -3584,7 +3584,7 @@ Gypsum -0.12 -4.81 -4.69 1.000e+00 0 -1.000e+00
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 6.574 Charge balance
|
||||
pe = 7.930 Adjusted to redox equilibrium
|
||||
pe = 7.931 Adjusted to redox equilibrium
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 3.166e-02
|
||||
Mass of water (kg) = 1.036e+00
|
||||
@ -3611,14 +3611,14 @@ Ca 1.233e-02
|
||||
CaSO4 4.411e-03 4.444e-03 -2.355 -2.352 0.003
|
||||
CaHSO4+ 1.785e-08 1.488e-08 -7.748 -7.827 -0.079
|
||||
CaOH+ 2.959e-09 2.467e-09 -8.529 -8.608 -0.079
|
||||
H(0) 9.308e-33
|
||||
H2 4.654e-33 4.688e-33 -32.332 -32.329 0.003
|
||||
O(0) 1.562e-15
|
||||
O2 7.811e-16 7.868e-16 -15.107 -15.104 0.003
|
||||
H(0) 9.297e-33
|
||||
H2 4.649e-33 4.683e-33 -32.333 -32.330 0.003
|
||||
O(0) 1.566e-15
|
||||
O2 7.829e-16 7.886e-16 -15.106 -15.103 0.003
|
||||
S(-2) 0.000e+00
|
||||
HS- 0.000e+00 0.000e+00 -97.071 -97.153 -0.082
|
||||
H2S 0.000e+00 0.000e+00 -97.158 -97.154 0.003
|
||||
S-2 0.000e+00 0.000e+00 -102.028 -102.334 -0.306
|
||||
HS- 0.000e+00 0.000e+00 -97.073 -97.155 -0.082
|
||||
H2S 0.000e+00 0.000e+00 -97.160 -97.156 0.003
|
||||
S-2 0.000e+00 0.000e+00 -102.030 -102.336 -0.306
|
||||
S(6) 1.233e-02
|
||||
SO4-2 7.916e-03 3.902e-03 -2.102 -2.409 -0.307
|
||||
CaSO4 4.411e-03 4.444e-03 -2.355 -2.352 0.003
|
||||
@ -3633,9 +3633,9 @@ S(6) 1.233e-02
|
||||
Gypsum -0.12 -4.81 -4.69 CaSO4:2H2O
|
||||
H2(g) -29.01 -32.33 -3.32 H2
|
||||
H2O(g) -0.50 0.00 0.50 H2O
|
||||
H2S(g) -95.72 -97.15 -1.44 H2S
|
||||
O2(g) -12.02 -15.10 -3.09 O2
|
||||
Sulfur -72.11 -68.14 3.97 S
|
||||
H2S(g) -95.72 -97.16 -1.44 H2S
|
||||
O2(g) -12.01 -15.10 -3.09 O2
|
||||
Sulfur -72.11 -68.15 3.97 S
|
||||
|
||||
Reaction step 47.
|
||||
|
||||
@ -3688,14 +3688,14 @@ Ca 1.204e-02
|
||||
CaSO4 4.294e-03 4.325e-03 -2.367 -2.364 0.003
|
||||
CaHSO4+ 1.809e-08 1.510e-08 -7.742 -7.821 -0.079
|
||||
CaOH+ 2.846e-09 2.375e-09 -8.546 -8.624 -0.079
|
||||
H(0) 1.229e-32
|
||||
H2 6.144e-33 6.188e-33 -32.212 -32.208 0.003
|
||||
O(0) 1.569e-15
|
||||
O2 7.845e-16 7.901e-16 -15.105 -15.102 0.003
|
||||
H(0) 1.224e-32
|
||||
H2 6.122e-33 6.165e-33 -32.213 -32.210 0.003
|
||||
O(0) 1.580e-15
|
||||
O2 7.902e-16 7.959e-16 -15.102 -15.099 0.003
|
||||
S(-2) 0.000e+00
|
||||
HS- 0.000e+00 0.000e+00 -96.686 -96.767 -0.082
|
||||
H2S 0.000e+00 0.000e+00 -96.767 -96.764 0.003
|
||||
S-2 0.000e+00 0.000e+00 -101.631 -101.935 -0.304
|
||||
HS- 0.000e+00 0.000e+00 -96.692 -96.774 -0.082
|
||||
H2S 0.000e+00 0.000e+00 -96.773 -96.770 0.003
|
||||
S-2 0.000e+00 0.000e+00 -101.637 -101.941 -0.304
|
||||
S(6) 1.204e-02
|
||||
SO4-2 7.750e-03 3.837e-03 -2.111 -2.416 -0.305
|
||||
CaSO4 4.294e-03 4.325e-03 -2.367 -2.364 0.003
|
||||
@ -3710,7 +3710,7 @@ S(6) 1.204e-02
|
||||
Gypsum -0.13 -4.83 -4.70 CaSO4:2H2O
|
||||
H2(g) -28.89 -32.21 -3.32 H2
|
||||
H2O(g) -0.48 0.00 0.48 H2O
|
||||
H2S(g) -95.32 -96.76 -1.44 H2S
|
||||
H2S(g) -95.33 -96.77 -1.44 H2S
|
||||
O2(g) -12.01 -15.10 -3.09 O2
|
||||
Sulfur -71.83 -67.88 3.95 S
|
||||
|
||||
@ -3766,9 +3766,9 @@ Ca 1.176e-02
|
||||
CaHSO4+ 1.833e-08 1.531e-08 -7.737 -7.815 -0.078
|
||||
CaOH+ 2.736e-09 2.286e-09 -8.563 -8.641 -0.078
|
||||
H(0) 1.625e-32
|
||||
H2 8.126e-33 8.183e-33 -32.090 -32.087 0.003
|
||||
H2 8.124e-33 8.181e-33 -32.090 -32.087 0.003
|
||||
O(0) 1.565e-15
|
||||
O2 7.823e-16 7.878e-16 -15.107 -15.104 0.003
|
||||
O2 7.827e-16 7.882e-16 -15.106 -15.103 0.003
|
||||
S(-2) 0.000e+00
|
||||
HS- 0.000e+00 0.000e+00 -96.297 -96.378 -0.081
|
||||
H2S 0.000e+00 0.000e+00 -96.372 -96.369 0.003
|
||||
|
||||
22
ex2.sel
22
ex2.sel
@ -29,25 +29,25 @@
|
||||
1 react 1 -99 0 27 6.75793 9.01263 51.000 -0.0597 0.0000
|
||||
1 react 1 -99 0 28 6.74792 8.95183 52.000 -0.0515 0.0000
|
||||
1 react 1 -99 0 29 6.73806 8.89391 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 30 6.72833 8.83222 54.000 -0.0347 0.0000
|
||||
1 react 1 -99 0 31 6.71874 8.77285 55.000 -0.0261 0.0000
|
||||
1 react 1 -99 0 32 6.7093 8.71382 56.000 -0.0174 0.0000
|
||||
1 react 1 -99 0 33 6.69999 8.656 57.000 -0.0085 0.0000
|
||||
1 react 1 -99 0 34 6.69076 8.58995 58.000 0.0000 -0.0004
|
||||
1 react 1 -99 0 34 6.69076 8.58952 58.000 0.0000 -0.0004
|
||||
1 react 1 -99 0 35 6.68054 8.5328 59.000 0.0000 -0.0095
|
||||
1 react 1 -99 0 36 6.67043 8.47709 60.000 0.0000 -0.0187
|
||||
1 react 1 -99 0 37 6.66041 8.33652 61.000 0.0000 -0.0280
|
||||
1 react 1 -99 0 38 6.65049 8.27471 62.000 0.0000 -0.0375
|
||||
1 react 1 -99 0 39 6.64066 8.30907 63.000 0.0000 -0.0471
|
||||
1 react 1 -99 0 40 6.63093 8.25377 64.000 0.0000 -0.0567
|
||||
1 react 1 -99 0 41 6.62129 8.20873 65.000 0.0000 -0.0665
|
||||
1 react 1 -99 0 38 6.65049 8.36468 62.000 0.0000 -0.0375
|
||||
1 react 1 -99 0 39 6.64066 8.30887 63.000 0.0000 -0.0471
|
||||
1 react 1 -99 0 40 6.63093 8.25406 64.000 0.0000 -0.0567
|
||||
1 react 1 -99 0 41 6.62129 8.25287 65.000 0.0000 -0.0665
|
||||
1 react 1 -99 0 42 6.61175 8.1443 66.000 0.0000 -0.0764
|
||||
1 react 1 -99 0 43 6.6023 8.09201 67.000 0.0000 -0.0864
|
||||
1 react 1 -99 0 43 6.6023 8.09208 67.000 0.0000 -0.0864
|
||||
1 react 1 -99 0 44 6.59294 8.03821 68.000 0.0000 -0.0966
|
||||
1 react 1 -99 0 45 6.58367 7.98446 69.000 0.0000 -0.1068
|
||||
1 react 1 -99 0 46 6.57449 7.93047 70.000 0.0000 -0.1171
|
||||
1 react 1 -99 0 47 6.5654 7.87766 71.000 0.0000 -0.1276
|
||||
1 react 1 -99 0 48 6.55641 7.82434 72.000 0.0000 -0.1381
|
||||
1 react 1 -99 0 45 6.58367 7.98314 69.000 0.0000 -0.1068
|
||||
1 react 1 -99 0 46 6.57449 7.93073 70.000 0.0000 -0.1171
|
||||
1 react 1 -99 0 47 6.5654 7.87845 71.000 0.0000 -0.1276
|
||||
1 react 1 -99 0 48 6.55641 7.8244 72.000 0.0000 -0.1381
|
||||
1 react 1 -99 0 49 6.5475 7.7688 73.000 0.0000 -0.1488
|
||||
1 react 1 -99 0 50 6.53867 7.71746 74.000 0.0000 -0.1595
|
||||
1 react 1 -99 0 51 6.52994 7.66748 75.000 0.0000 -0.1704
|
||||
|
||||
54
ex6.out
54
ex6.out
@ -1427,7 +1427,7 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.178 Charge balance
|
||||
pe = 9.604 Adjusted to redox equilibrium
|
||||
pe = 9.605 Adjusted to redox equilibrium
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 2.007e-06
|
||||
Mass of water (kg) = 1.000e+00
|
||||
@ -1435,7 +1435,7 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -4.261e-18
|
||||
Electrical balance (eq) = -8.494e-17
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 11
|
||||
Total H = 1.110124e+02
|
||||
@ -1455,13 +1455,13 @@ Al 3.666e-07
|
||||
Al(OH)2+ 5.794e-11 5.784e-11 -10.237 -10.238 -0.001
|
||||
AlOH+2 4.931e-14 4.898e-14 -13.307 -13.310 -0.003
|
||||
Al+3 3.322e-17 3.273e-17 -16.479 -16.485 -0.006
|
||||
H(0) 3.862e-39
|
||||
H2 1.931e-39 1.931e-39 -38.714 -38.714 0.000
|
||||
H(0) 3.854e-39
|
||||
H2 1.927e-39 1.927e-39 -38.715 -38.715 0.000
|
||||
K 2.000e-06
|
||||
K+ 2.000e-06 1.997e-06 -5.699 -5.700 -0.001
|
||||
KOH 1.043e-12 1.043e-12 -11.982 -11.982 0.000
|
||||
O(0) 2.235e-15
|
||||
O2 1.118e-15 1.118e-15 -14.952 -14.952 0.000
|
||||
O(0) 2.245e-15
|
||||
O2 1.122e-15 1.122e-15 -14.950 -14.950 0.000
|
||||
Si 6.000e-06
|
||||
H4SiO4 5.869e-06 5.869e-06 -5.231 -5.231 0.000
|
||||
H3SiO4- 1.306e-07 1.304e-07 -6.884 -6.885 -0.001
|
||||
@ -1474,7 +1474,7 @@ Si 6.000e-06
|
||||
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
|
||||
Chalcedony -1.68 -5.23 -3.55 SiO2
|
||||
Gibbsite 0.00 8.05 8.05 Al(OH)3
|
||||
H2(g) -35.56 -38.71 -3.15 H2
|
||||
H2(g) -35.57 -38.72 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
K-feldspar -6.04 -5.17 0.88 KAlSi3O8
|
||||
K-mica -2.04 10.93 12.97 KAl3Si3O10(OH)2
|
||||
@ -1534,7 +1534,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 4.730e-16
|
||||
Electrical balance (eq) = 3.240e-16
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 12
|
||||
Total H = 1.110124e+02
|
||||
@ -1831,9 +1831,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.139e-14
|
||||
Electrical balance (eq) = 5.962e-14
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 14
|
||||
Iterations = 13
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550635e+01
|
||||
|
||||
@ -1930,7 +1930,7 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -3.760e-18
|
||||
Electrical balance (eq) = -3.035e-18
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 15
|
||||
Total H = 1.110124e+02
|
||||
@ -1950,13 +1950,13 @@ Al 1.812e-07
|
||||
Al(OH)2+ 2.313e-13 2.295e-13 -12.636 -12.639 -0.003
|
||||
AlOH+2 1.797e-17 1.744e-17 -16.745 -16.759 -0.013
|
||||
Al+3 1.118e-21 1.045e-21 -20.951 -20.981 -0.029
|
||||
H(0) 8.084e-39
|
||||
H2 4.042e-39 4.042e-39 -38.393 -38.393 0.000
|
||||
H(0) 8.082e-39
|
||||
H2 4.041e-39 4.041e-39 -38.394 -38.394 0.000
|
||||
K 4.273e-05
|
||||
K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003
|
||||
KOH 2.469e-10 2.469e-10 -9.607 -9.607 0.000
|
||||
O(0) 5.104e-16
|
||||
O2 2.552e-16 2.552e-16 -15.593 -15.593 0.000
|
||||
O(0) 5.106e-16
|
||||
O2 2.553e-16 2.553e-16 -15.593 -15.593 0.000
|
||||
Si 1.282e-04
|
||||
H4SiO4 1.026e-04 1.026e-04 -3.989 -3.989 0.000
|
||||
H3SiO4- 2.560e-05 2.540e-05 -4.592 -4.595 -0.003
|
||||
@ -2029,7 +2029,7 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 5.475e-17
|
||||
Electrical balance (eq) = 5.466e-17
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 16
|
||||
Total H = 1.110124e+02
|
||||
@ -2105,7 +2105,7 @@ Reaction 1. Irreversible reaction defined in simulation 8.
|
||||
Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00
|
||||
K-feldspar 0.00 0.87 0.88 0.000e+00 9.120e-06 9.120e-06
|
||||
K-feldspar 0.00 0.88 0.88 0.000e+00 9.120e-06 9.120e-06
|
||||
K-mica 0.00 12.97 12.97 0.000e+00 6.361e-05 6.361e-05
|
||||
Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
|
||||
|
||||
@ -2120,7 +2120,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 9.389 Charge balance
|
||||
pe = 8.825 Adjusted to redox equilibrium
|
||||
pe = 8.438 Adjusted to redox equilibrium
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.273e-04
|
||||
Mass of water (kg) = 1.000e+00
|
||||
@ -2128,9 +2128,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 8.598e-18
|
||||
Electrical balance (eq) = -1.238e-13
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 17
|
||||
Iterations = 16
|
||||
Total H = 1.110123e+02
|
||||
Total O = 5.550698e+01
|
||||
|
||||
@ -2148,13 +2148,13 @@ Al 5.990e-08
|
||||
Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006
|
||||
AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023
|
||||
Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050
|
||||
H(0) 5.276e-40
|
||||
H2 2.638e-40 2.638e-40 -39.579 -39.579 0.000
|
||||
H(0) 3.143e-39
|
||||
H2 1.572e-39 1.572e-39 -38.804 -38.804 0.000
|
||||
K 1.273e-04
|
||||
K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006
|
||||
KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000
|
||||
O(0) 1.198e-13
|
||||
O2 5.990e-14 5.991e-14 -13.223 -13.223 0.000
|
||||
O(0) 3.375e-15
|
||||
O2 1.687e-15 1.687e-15 -14.773 -14.773 0.000
|
||||
Si 3.818e-04
|
||||
H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000
|
||||
H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006
|
||||
@ -2167,12 +2167,12 @@ Si 3.818e-04
|
||||
Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
|
||||
Chalcedony 0.00 -3.55 -3.55 SiO2
|
||||
Gibbsite -2.00 6.05 8.05 Al(OH)3
|
||||
H2(g) -36.43 -39.58 -3.15 H2
|
||||
H2(g) -35.65 -38.80 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
K-feldspar 0.00 0.87 0.88 KAlSi3O8
|
||||
K-feldspar 0.00 0.88 0.88 KAlSi3O8
|
||||
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
|
||||
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
|
||||
O2(g) -10.33 -13.22 -2.89 O2
|
||||
O2(g) -11.88 -14.77 -2.89 O2
|
||||
Quartz 0.43 -3.55 -3.98 SiO2
|
||||
SiO2(a) -0.84 -3.55 -2.71 SiO2
|
||||
|
||||
|
||||
10
ex6A-B.sel
10
ex6A-B.sel
@ -12,11 +12,11 @@
|
||||
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 7 8.17803 9.60452 -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 8.47417 -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 8.39652 -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 8.82507 -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
|
||||
8 react 1 -99 0 11 9.07198 8.47418 -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 8.39656 -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 -3.51496 -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 8.43752 -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
|
||||
|
||||
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Reference in New Issue
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