diff --git a/ex1.out b/ex1.out index 6520e6e4..b5ef3ecc 100644 --- a/ex1.out +++ b/ex1.out @@ -184,7 +184,7 @@ Cl 5.657e-01 FeCl+ 7.392e-20 5.521e-20 -19.131 -19.258 -0.127 (0) FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) Fe(2) 6.492e-19 - Fe+2 4.892e-19 1.121e-19 -18.311 -18.950 -0.640 -20.66 + Fe+2 4.892e-19 1.121e-19 -18.311 -18.950 -0.640 -20.71 FeCl+ 7.392e-20 5.521e-20 -19.131 -19.258 -0.127 (0) FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 (0) FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0) @@ -284,7 +284,7 @@ U(6) 1.437e-08 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.93 -5.20 -4.27 CaSO4 + Anhydrite -0.93 -5.20 -4.28 CaSO4 Aragonite 0.61 -7.73 -8.34 CaCO3 Calcite 0.75 -7.73 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 diff --git a/ex10.out b/ex10.out index 474cedd9..6ff3632f 100644 --- a/ex10.out +++ b/ex10.out @@ -8416,7 +8416,7 @@ XSr: 9.5754e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 ------------------------------ -End of Run after 0.4 Seconds. ------------------------------ +------------------------------ +End of Run after 0.41 Seconds. +------------------------------ diff --git a/ex11.out b/ex11.out index 3f13012a..f785b439 100644 --- a/ex11.out +++ b/ex11.out @@ -212,6 +212,6 @@ Reading input data for simulation 3. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40. ------------------------------ -End of Run after 3.99 Seconds. +End of Run after 4.01 Seconds. ------------------------------ diff --git a/ex12.out b/ex12.out index bc6885ce..e4b2493f 100644 --- a/ex12.out +++ b/ex12.out @@ -53,6 +53,6 @@ Reading input data for simulation 1. 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. ------------------------------ -End of Run after 1.43 Seconds. +End of Run after 1.44 Seconds. ------------------------------ diff --git a/ex12a.out b/ex12a.out index ef3e9d31..877fdb88 100644 --- a/ex12a.out +++ b/ex12a.out @@ -167,6 +167,6 @@ WARNING: No dispersivities were read; disp = 0 assumed. 8.5000e+00 3.8231e-06 2.9867e-07 -2.2212e-09 -8.8983e-11 ------------------------------ -End of Run after 1.27 Seconds. +End of Run after 1.28 Seconds. ------------------------------ diff --git a/ex13b.out b/ex13b.out index 99e51e13..d77ba84b 100644 --- a/ex13b.out +++ b/ex13b.out @@ -456,7 +456,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 -end END ------------------------------ -End of Run after 0.2 Seconds. ------------------------------ +------------------------------ +End of Run after 0.19 Seconds. +------------------------------ diff --git a/ex14.out b/ex14.out index 2777d565..25513cc3 100644 --- a/ex14.out +++ b/ex14.out @@ -168,7 +168,7 @@ S(6) 4.725e-03 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.40 -4.68 -4.27 CaSO4 + Anhydrite -0.40 -4.68 -4.28 CaSO4 Aragonite -0.32 -8.66 -8.34 CaCO3 Calcite -0.18 -8.66 -8.48 CaCO3 CH4(g) -141.10 -143.95 -2.84 CH4 @@ -320,7 +320,7 @@ S(6) 4.725e-03 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.41 -4.68 -4.27 CaSO4 + Anhydrite -0.40 -4.68 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -141.27 -144.11 -2.84 CH4 @@ -519,7 +519,7 @@ S(6) 2.351e-04 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -3.22 -7.50 -4.27 CaSO4 + Anhydrite -3.22 -7.50 -4.28 CaSO4 Aragonite -7.91 -16.24 -8.34 CaCO3 Calcite -7.76 -16.24 -8.48 CaCO3 CH4(g) -142.71 -145.55 -2.84 CH4 @@ -645,7 +645,7 @@ S(6) 2.351e-04 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -2.56 -6.83 -4.27 CaSO4 + Anhydrite -2.56 -6.83 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -140.71 -143.55 -2.84 CH4 @@ -1039,13 +1039,13 @@ S(6) 2.351e-04 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -2.56 -6.84 -4.27 CaSO4 + Anhydrite -2.56 -6.84 -4.28 CaSO4 Aragonite -0.15 -8.48 -8.34 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3 CH4(g) -140.71 -143.55 -2.84 CH4 CO2(g) -1.50 -2.96 -1.46 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Gypsum -2.25 -6.84 -4.58 CaSO4:2H2O + Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -141.33 -149.32 -7.99 H2S diff --git a/ex15.out b/ex15.out index ef85c82b..f843078a 100644 --- a/ex15.out +++ b/ex15.out @@ -213,6 +213,6 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. shifts 110 END ------------------------------- -End of Run after 11.43 Seconds. +End of Run after 11.41 Seconds. ------------------------------- diff --git a/ex15a.out b/ex15a.out index 9bc60c33..fc9f65f3 100644 --- a/ex15a.out +++ b/ex15a.out @@ -190,6 +190,6 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. shifts 110 END ------------------------------- -End of Run after 11.44 Seconds. +End of Run after 11.46 Seconds. ------------------------------- diff --git a/ex15b.out b/ex15b.out index 84057f2b..64c47906 100644 --- a/ex15b.out +++ b/ex15b.out @@ -187,6 +187,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. shifts 110 END ------------------------------- -End of Run after 11.44 Seconds. +End of Run after 11.52 Seconds. ------------------------------- diff --git a/ex16.out b/ex16.out index a2b5b8e3..91bcfd70 100644 --- a/ex16.out +++ b/ex16.out @@ -156,7 +156,7 @@ Si 2.730e-04 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -4.93 -9.20 -4.27 CaSO4 + Anhydrite -4.93 -9.20 -4.28 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 @@ -275,7 +275,7 @@ Si 4.100e-04 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -4.08 -8.35 -4.27 CaSO4 + Anhydrite -4.07 -8.35 -4.28 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 @@ -442,6 +442,6 @@ Reading input data for simulation 2. ------------------------------------ ------------------------------ -End of Run after 0.03 Seconds. +End of Run after 0.04 Seconds. ------------------------------ diff --git a/ex17.out b/ex17.out index 9452315f..11e48124 100644 --- a/ex17.out +++ b/ex17.out @@ -91,8 +91,8 @@ Initial solution 1. Black Sea water pH = 8.000 pe = 4.000 Specific Conductance (uS/cm, 25 oC) = 31377 - Density (g/cm3) = 1.01094 - Volume (L) = 1.00889 + Density (g/cm3) = 1.01092 + Volume (L) = 1.00890 Activity of water = 0.990 Ionic strength = 3.752e-01 Mass of water (kg) = 1.000e+00 @@ -120,8 +120,8 @@ Initial solution 1. Black Sea water Br 4.401e-04 Br- 4.401e-04 3.006e-04 -3.356 -3.522 -0.166 25.36 C(4) 8.425e-04 - HCO3- 8.017e-04 4.931e-04 -3.096 -3.307 -0.211 25.95 - CO3-2 1.603e-05 2.258e-06 -4.795 -5.646 -0.851 -1.27 + HCO3- 8.017e-04 4.931e-04 -3.096 -3.307 -0.211 25.91 + CO3-2 1.603e-05 2.258e-06 -4.795 -5.646 -0.851 -1.35 MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09 CO2 1.033e-05 1.093e-05 -4.986 -4.961 0.024 29.09 Ca 5.841e-03 @@ -135,9 +135,9 @@ Mg 2.807e-02 MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09 MgOH+ 1.246e-06 1.158e-06 -5.904 -5.936 -0.032 (0) Na 2.544e-01 - Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.79 + Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.124e-03 -1.816 -2.673 -0.857 17.27 + SO4-2 1.527e-02 2.124e-03 -1.816 -2.673 -0.857 17.32 HSO4- 2.958e-09 2.023e-09 -8.529 -8.694 -0.165 40.79 ------------------------------Saturation indices------------------------------- @@ -207,8 +207,8 @@ Initial solution 2. Composition during halite precipitation pH = 5.000 pe = 4.000 Specific Conductance (uS/cm, 25 oC) = 599384 - Density (g/cm3) = 1.26987 - Volume (L) = 1.17915 + Density (g/cm3) = 1.27224 + Volume (L) = 1.17695 Activity of water = 0.680 Ionic strength = 1.111e+01 Mass of water (kg) = 1.000e+00 @@ -236,10 +236,10 @@ Initial solution 2. Composition during halite precipitation Br 3.785e-02 Br- 3.785e-02 4.959e-02 -1.422 -1.305 0.117 27.92 C(4) 7.178e-06 - HCO3- 4.537e-06 3.388e-07 -5.343 -6.470 -1.127 47.51 + HCO3- 4.537e-06 3.388e-07 -5.343 -6.470 -1.127 46.24 CO2 2.568e-06 1.093e-05 -5.590 -4.961 0.629 29.09 MgCO3 6.745e-08 6.745e-08 -7.171 -7.171 0.000 -17.09 - CO3-2 5.816e-09 1.551e-12 -8.235 -11.809 -3.574 14.84 + CO3-2 5.816e-09 1.551e-12 -8.235 -11.809 -3.574 14.97 Cl 6.004e+00 Cl- 6.004e+00 4.520e+00 0.778 0.655 -0.123 20.71 K 4.578e-01 @@ -249,9 +249,9 @@ Mg 2.354e+00 MgOH+ 6.305e-06 5.420e-06 -5.200 -5.266 -0.066 (0) MgCO3 6.745e-08 6.745e-08 -7.171 -7.171 0.000 -17.09 Na 2.720e+00 - Na+ 2.720e+00 8.690e+00 0.435 0.939 0.504 2.74 + Na+ 2.720e+00 8.690e+00 0.435 0.939 0.504 2.22 S(6) 8.986e-01 - SO4-2 8.986e-01 2.278e-03 -0.046 -2.643 -2.596 31.36 + SO4-2 8.986e-01 2.278e-03 -0.046 -2.643 -2.596 30.60 HSO4- 2.684e-06 2.170e-06 -5.571 -5.664 -0.092 42.44 ------------------------------Saturation indices------------------------------- @@ -360,6 +360,6 @@ Reading input data for simulation 2. ------------------------------------ ------------------------------ -End of Run after 0.03 Seconds. +End of Run after 0.04 Seconds. ------------------------------ diff --git a/ex17b.out b/ex17b.out index dcebcbce..762ca968 100644 --- a/ex17b.out +++ b/ex17b.out @@ -93,8 +93,8 @@ Initial solution 1. Black Sea water pH = 8.000 pe = 4.000 Specific Conductance (uS/cm, 25 oC) = 31377 - Density (g/cm3) = 1.01094 - Volume (L) = 1.00889 + Density (g/cm3) = 1.01092 + Volume (L) = 1.00890 Activity of water = 0.990 Ionic strength = 3.752e-01 Mass of water (kg) = 1.000e+00 @@ -122,8 +122,8 @@ Initial solution 1. Black Sea water Br 4.401e-04 Br- 4.401e-04 3.006e-04 -3.356 -3.522 -0.166 25.36 C(4) 8.425e-04 - HCO3- 8.017e-04 4.931e-04 -3.096 -3.307 -0.211 25.95 - CO3-2 1.603e-05 2.258e-06 -4.795 -5.646 -0.851 -1.27 + HCO3- 8.017e-04 4.931e-04 -3.096 -3.307 -0.211 25.91 + CO3-2 1.603e-05 2.258e-06 -4.795 -5.646 -0.851 -1.35 MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09 CO2 1.033e-05 1.093e-05 -4.986 -4.961 0.024 29.09 Ca 5.841e-03 @@ -137,9 +137,9 @@ Mg 2.807e-02 MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09 MgOH+ 1.246e-06 1.158e-06 -5.904 -5.936 -0.032 (0) Na 2.544e-01 - Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.79 + Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.124e-03 -1.816 -2.673 -0.857 17.27 + SO4-2 1.527e-02 2.124e-03 -1.816 -2.673 -0.857 17.32 HSO4- 2.958e-09 2.023e-09 -8.529 -8.694 -0.165 40.79 ------------------------------Saturation indices------------------------------- @@ -250,8 +250,8 @@ Polyhalite -9.67 -23.42 -13.74 0.000e+00 0 0.000e+00 pH = 8.000 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 31377 - Density (g/cm3) = 1.01094 - Volume (L) = 1.00889 + Density (g/cm3) = 1.01092 + Volume (L) = 1.00890 Activity of water = 0.990 Ionic strength = 3.752e-01 Mass of water (kg) = 1.000e+00 @@ -279,8 +279,8 @@ Polyhalite -9.67 -23.42 -13.74 0.000e+00 0 0.000e+00 Br 4.401e-04 Br- 4.401e-04 3.006e-04 -3.356 -3.522 -0.166 25.36 C(4) 8.425e-04 - HCO3- 8.017e-04 4.931e-04 -3.096 -3.307 -0.211 25.95 - CO3-2 1.603e-05 2.258e-06 -4.795 -5.646 -0.851 -1.27 + HCO3- 8.017e-04 4.931e-04 -3.096 -3.307 -0.211 25.91 + CO3-2 1.603e-05 2.258e-06 -4.795 -5.646 -0.851 -1.35 MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09 CO2 1.033e-05 1.093e-05 -4.986 -4.961 0.024 29.09 Ca 5.841e-03 @@ -294,9 +294,9 @@ Mg 2.807e-02 MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09 MgOH+ 1.246e-06 1.158e-06 -5.904 -5.936 -0.032 (0) Na 2.544e-01 - Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.79 + Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.124e-03 -1.816 -2.673 -0.857 17.27 + SO4-2 1.527e-02 2.124e-03 -1.816 -2.673 -0.857 17.32 HSO4- 2.958e-09 2.023e-09 -8.529 -8.694 -0.165 40.79 ------------------------------Saturation indices------------------------------- @@ -403,8 +403,8 @@ Polyhalite -7.19 -20.94 -13.74 0.000e+00 0 0.000e+00 pH = 7.844 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 70390 - Density (g/cm3) = 1.03532 - Volume (L) = 0.35861 + Density (g/cm3) = 1.03527 + Volume (L) = 0.35862 Activity of water = 0.972 Ionic strength = 1.065e+00 Mass of water (kg) = 3.514e-01 @@ -432,8 +432,8 @@ Polyhalite -7.19 -20.94 -13.74 0.000e+00 0 0.000e+00 Br 1.252e-03 Br- 1.252e-03 7.919e-04 -2.902 -3.101 -0.199 25.75 C(4) 7.164e-04 - HCO3- 6.690e-04 3.379e-04 -3.175 -3.471 -0.297 27.57 - CO3-2 1.911e-05 1.080e-06 -4.719 -5.967 -1.248 0.69 + HCO3- 6.690e-04 3.379e-04 -3.175 -3.471 -0.297 27.45 + CO3-2 1.911e-05 1.080e-06 -4.719 -5.967 -1.248 0.62 MgCO3 1.898e-05 1.898e-05 -4.722 -4.722 0.000 -17.09 CO2 9.322e-06 1.093e-05 -5.030 -4.961 0.069 29.09 Ca 1.576e-02 @@ -447,9 +447,9 @@ Mg 7.987e-02 MgCO3 1.898e-05 1.898e-05 -4.722 -4.722 0.000 -17.09 MgOH+ 2.214e-06 2.185e-06 -5.655 -5.660 -0.006 (0) Na 7.238e-01 - Na+ 7.238e-01 5.136e-01 -0.140 -0.289 -0.149 -0.35 + Na+ 7.238e-01 5.136e-01 -0.140 -0.289 -0.149 -0.27 S(6) 4.345e-02 - SO4-2 4.345e-02 2.733e-03 -1.362 -2.563 -1.201 19.51 + SO4-2 4.345e-02 2.733e-03 -1.362 -2.563 -1.201 19.41 HSO4- 6.105e-09 3.730e-09 -8.214 -8.428 -0.214 41.13 ------------------------------Saturation indices------------------------------- @@ -556,8 +556,8 @@ Polyhalite -6.63 -20.37 -13.74 0.000e+00 0 0.000e+00 pH = 7.789 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 82775 - Density (g/cm3) = 1.04470 - Volume (L) = 0.28640 + Density (g/cm3) = 1.04463 + Volume (L) = 0.28642 Activity of water = 0.965 Ionic strength = 1.339e+00 Mass of water (kg) = 2.794e-01 @@ -585,9 +585,9 @@ Polyhalite -6.63 -20.37 -13.74 0.000e+00 0 0.000e+00 Br 1.575e-03 Br- 1.575e-03 9.886e-04 -2.803 -3.005 -0.202 25.87 C(4) 6.624e-04 - HCO3- 6.149e-04 2.957e-04 -3.211 -3.529 -0.318 28.17 + HCO3- 6.149e-04 2.957e-04 -3.211 -3.529 -0.318 28.02 MgCO3 1.952e-05 1.952e-05 -4.710 -4.710 0.000 -17.09 - CO3-2 1.897e-05 8.336e-07 -4.722 -6.079 -1.357 1.31 + CO3-2 1.897e-05 8.336e-07 -4.722 -6.079 -1.357 1.25 CO2 8.949e-06 1.093e-05 -5.048 -4.961 0.087 29.09 Ca 1.971e-02 Ca+2 1.971e-02 4.708e-03 -1.705 -2.327 -0.622 -16.27 @@ -600,9 +600,9 @@ Mg 1.005e-01 MgCO3 1.952e-05 1.952e-05 -4.710 -4.710 0.000 -17.09 MgOH+ 2.584e-06 2.548e-06 -5.588 -5.594 -0.006 (0) Na 9.105e-01 - Na+ 9.105e-01 6.546e-01 -0.041 -0.184 -0.143 -0.22 + Na+ 9.105e-01 6.546e-01 -0.041 -0.184 -0.143 -0.14 S(6) 5.466e-02 - SO4-2 5.466e-02 2.781e-03 -1.262 -2.556 -1.293 20.17 + SO4-2 5.466e-02 2.781e-03 -1.262 -2.556 -1.293 20.03 HSO4- 7.235e-09 4.304e-09 -8.141 -8.366 -0.226 41.22 ------------------------------Saturation indices------------------------------- @@ -709,8 +709,8 @@ Polyhalite -5.86 -19.61 -13.74 0.000e+00 0 0.000e+00 pH = 7.707 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 102793 - Density (g/cm3) = 1.06022 - Volume (L) = 0.21423 + Density (g/cm3) = 1.06015 + Volume (L) = 0.21424 Activity of water = 0.952 Ionic strength = 1.805e+00 Mass of water (kg) = 2.073e-01 @@ -738,9 +738,9 @@ Polyhalite -5.86 -19.61 -13.74 0.000e+00 0 0.000e+00 Br 2.123e-03 Br- 2.123e-03 1.332e-03 -2.673 -2.875 -0.202 26.05 C(4) 5.846e-04 - HCO3- 5.376e-04 2.413e-04 -3.270 -3.617 -0.348 29.17 + HCO3- 5.376e-04 2.413e-04 -3.270 -3.617 -0.348 28.97 MgCO3 2.035e-05 2.035e-05 -4.691 -4.691 0.000 -17.09 - CO3-2 1.835e-05 5.627e-07 -4.736 -6.250 -1.513 2.27 + CO3-2 1.835e-05 5.627e-07 -4.736 -6.250 -1.513 2.21 CO2 8.352e-06 1.093e-05 -5.078 -4.961 0.117 29.09 Ca 2.640e-02 Ca+2 2.640e-02 6.975e-03 -1.578 -2.156 -0.578 -16.03 @@ -753,9 +753,9 @@ Mg 1.354e-01 MgCO3 2.035e-05 2.035e-05 -4.691 -4.691 0.000 -17.09 MgOH+ 3.318e-06 3.211e-06 -5.479 -5.493 -0.014 (0) Na 1.227e+00 - Na+ 1.227e+00 9.131e-01 0.089 -0.039 -0.128 -0.00 + Na+ 1.227e+00 9.131e-01 0.089 -0.039 -0.128 0.06 S(6) 7.366e-02 - SO4-2 7.366e-02 2.773e-03 -1.133 -2.557 -1.424 21.15 + SO4-2 7.366e-02 2.773e-03 -1.133 -2.557 -1.424 20.94 HSO4- 9.045e-09 5.188e-09 -8.044 -8.285 -0.241 41.36 ------------------------------Saturation indices------------------------------- @@ -862,7 +862,7 @@ Polyhalite -4.84 -18.59 -13.74 0.000e+00 0 0.000e+00 pH = 7.589 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 148680 - Density (g/cm3) = 1.09023 + Density (g/cm3) = 1.09021 Volume (L) = 0.14205 Activity of water = 0.923 Ionic strength = 2.743e+00 @@ -891,9 +891,9 @@ Polyhalite -4.84 -18.59 -13.74 0.000e+00 0 0.000e+00 Br 3.255e-03 Br- 3.255e-03 2.104e-03 -2.487 -2.677 -0.190 26.34 C(4) 5.008e-04 - HCO3- 4.495e-04 1.783e-04 -3.347 -3.749 -0.401 31.12 + HCO3- 4.495e-04 1.783e-04 -3.347 -3.749 -0.401 30.81 MgCO3 2.572e-05 2.572e-05 -4.590 -4.590 0.000 -17.09 - CO3-2 1.830e-05 3.169e-07 -4.737 -6.499 -1.762 3.95 + CO3-2 1.830e-05 3.169e-07 -4.737 -6.499 -1.762 3.92 CO2 7.267e-06 1.093e-05 -5.139 -4.961 0.177 29.09 Ca 3.438e-02 Ca+2 3.438e-02 1.238e-02 -1.464 -1.907 -0.443 -15.60 @@ -906,9 +906,9 @@ Mg 2.076e-01 MgCO3 2.572e-05 2.572e-05 -4.590 -4.590 0.000 -17.09 MgOH+ 5.848e-06 5.324e-06 -5.233 -5.274 -0.041 (0) Na 1.881e+00 - Na+ 1.881e+00 1.552e+00 0.274 0.191 -0.084 0.37 + Na+ 1.881e+00 1.552e+00 0.274 0.191 -0.084 0.40 S(6) 1.071e-01 - SO4-2 1.071e-01 2.492e-03 -0.970 -2.603 -1.633 22.77 + SO4-2 1.071e-01 2.492e-03 -0.970 -2.603 -1.633 22.47 HSO4- 1.129e-08 6.116e-09 -7.947 -8.214 -0.266 41.57 ------------------------------Saturation indices------------------------------- @@ -1015,7 +1015,7 @@ Polyhalite -4.62 -18.36 -13.74 0.000e+00 0 0.000e+00 pH = 7.567 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 174494 - Density (g/cm3) = 1.10238 + Density (g/cm3) = 1.10239 Volume (L) = 0.12397 Activity of water = 0.909 Ionic strength = 3.137e+00 @@ -1044,9 +1044,9 @@ Polyhalite -4.62 -18.36 -13.74 0.000e+00 0 0.000e+00 Br 3.756e-03 Br- 3.756e-03 2.477e-03 -2.425 -2.606 -0.181 26.45 C(4) 5.041e-04 - HCO3- 4.452e-04 1.671e-04 -3.351 -3.777 -0.426 31.93 + HCO3- 4.452e-04 1.671e-04 -3.351 -3.777 -0.426 31.57 MgCO3 3.217e-05 3.217e-05 -4.493 -4.493 0.000 -17.09 - CO3-2 1.989e-05 2.822e-07 -4.701 -6.549 -1.848 4.61 + CO3-2 1.989e-05 2.822e-07 -4.701 -6.549 -1.848 4.58 CO2 6.853e-06 1.093e-05 -5.164 -4.961 0.203 29.09 Ca 3.268e-02 Ca+2 3.268e-02 1.390e-02 -1.486 -1.857 -0.371 -15.43 @@ -1059,9 +1059,9 @@ Mg 2.396e-01 MgCO3 3.217e-05 3.217e-05 -4.493 -4.493 0.000 -17.09 MgOH+ 7.904e-06 7.006e-06 -5.102 -5.155 -0.052 (0) Na 2.171e+00 - Na+ 2.171e+00 1.891e+00 0.337 0.277 -0.060 0.51 + Na+ 2.171e+00 1.891e+00 0.337 0.277 -0.060 0.52 S(6) 1.166e-01 - SO4-2 1.166e-01 2.285e-03 -0.933 -2.641 -1.708 23.37 + SO4-2 1.166e-01 2.285e-03 -0.933 -2.641 -1.708 23.04 HSO4- 1.112e-08 5.900e-09 -7.954 -8.229 -0.275 41.65 ------------------------------Saturation indices------------------------------- @@ -1168,8 +1168,8 @@ Polyhalite -4.33 -18.08 -13.74 0.000e+00 0 0.000e+00 pH = 7.538 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 219501 - Density (g/cm3) = 1.11842 - Volume (L) = 0.10590 + Density (g/cm3) = 1.11852 + Volume (L) = 0.10589 Activity of water = 0.890 Ionic strength = 3.673e+00 Mass of water (kg) = 9.912e-02 @@ -1197,9 +1197,9 @@ Polyhalite -4.33 -18.08 -13.74 0.000e+00 0 0.000e+00 Br 4.440e-03 Br- 4.440e-03 3.023e-03 -2.353 -2.520 -0.167 26.59 C(4) 5.122e-04 - HCO3- 4.407e-04 1.531e-04 -3.356 -3.815 -0.459 33.01 + HCO3- 4.407e-04 1.531e-04 -3.356 -3.815 -0.459 32.59 MgCO3 4.340e-05 4.340e-05 -4.363 -4.363 0.000 -17.09 - CO3-2 2.178e-05 2.421e-07 -4.662 -6.616 -1.954 5.44 + CO3-2 2.178e-05 2.421e-07 -4.662 -6.616 -1.954 5.43 CO2 6.329e-06 1.093e-05 -5.199 -4.961 0.237 29.09 Ca 2.985e-02 Ca+2 2.985e-02 1.621e-02 -1.525 -1.790 -0.265 -15.20 @@ -1212,9 +1212,9 @@ Mg 2.832e-01 MgCO3 4.340e-05 4.340e-05 -4.363 -4.363 0.000 -17.09 MgOH+ 1.185e-05 1.010e-05 -4.926 -4.996 -0.070 (0) Na 2.566e+00 - Na+ 2.566e+00 2.425e+00 0.409 0.385 -0.025 0.70 + Na+ 2.566e+00 2.425e+00 0.409 0.385 -0.025 0.68 S(6) 1.291e-01 - SO4-2 1.291e-01 2.045e-03 -0.889 -2.689 -1.800 24.12 + SO4-2 1.291e-01 2.045e-03 -0.889 -2.689 -1.800 23.74 HSO4- 1.093e-08 5.642e-09 -7.962 -8.249 -0.287 41.74 ------------------------------Saturation indices------------------------------- @@ -1321,8 +1321,8 @@ Polyhalite -3.94 -17.68 -13.74 0.000e+00 0 0.000e+00 pH = 7.499 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 286526 - Density (g/cm3) = 1.14061 - Volume (L) = 0.08785 + Density (g/cm3) = 1.14090 + Volume (L) = 0.08783 Activity of water = 0.861 Ionic strength = 4.446e+00 Mass of water (kg) = 8.107e-02 @@ -1350,7 +1350,7 @@ Polyhalite -3.94 -17.68 -13.74 0.000e+00 0 0.000e+00 Br 5.429e-03 Br- 5.429e-03 3.896e-03 -2.265 -2.409 -0.144 26.77 C(4) 5.348e-04 - HCO3- 4.384e-04 1.353e-04 -3.358 -3.869 -0.511 34.56 + HCO3- 4.384e-04 1.353e-04 -3.358 -3.869 -0.511 34.06 MgCO3 6.664e-05 6.664e-05 -4.176 -4.176 0.000 -17.09 CO3-2 2.405e-05 1.956e-07 -4.619 -6.709 -2.090 6.59 CO2 5.644e-06 1.093e-05 -5.248 -4.961 0.287 29.09 @@ -1365,9 +1365,9 @@ Mg 3.463e-01 MgCO3 6.664e-05 6.664e-05 -4.176 -4.176 0.000 -17.09 MgOH+ 2.114e-05 1.696e-05 -4.675 -4.771 -0.096 (0) Na 3.138e+00 - Na+ 3.138e+00 3.371e+00 0.497 0.528 0.031 0.95 + Na+ 3.138e+00 3.371e+00 0.497 0.528 0.031 0.88 S(6) 1.466e-01 - SO4-2 1.466e-01 1.766e-03 -0.834 -2.753 -1.919 25.11 + SO4-2 1.466e-01 1.766e-03 -0.834 -2.753 -1.919 24.68 HSO4- 1.072e-08 5.331e-09 -7.970 -8.273 -0.303 41.85 ------------------------------Saturation indices------------------------------- @@ -1474,8 +1474,8 @@ Polyhalite -3.34 -17.08 -13.74 0.000e+00 0 0.000e+00 pH = 7.443 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 361202 - Density (g/cm3) = 1.17344 - Volume (L) = 0.06986 + Density (g/cm3) = 1.17415 + Volume (L) = 0.06982 Activity of water = 0.812 Ionic strength = 5.662e+00 Mass of water (kg) = 6.302e-02 @@ -1503,9 +1503,9 @@ Polyhalite -3.34 -17.08 -13.74 0.000e+00 0 0.000e+00 Br 6.984e-03 Br- 6.984e-03 5.509e-03 -2.156 -2.259 -0.103 27.02 C(4) 6.101e-04 - HCO3- 4.476e-04 1.120e-04 -3.349 -3.951 -0.602 36.96 + HCO3- 4.476e-04 1.120e-04 -3.349 -3.951 -0.602 36.32 MgCO3 1.312e-04 1.312e-04 -3.882 -3.882 0.000 -17.09 - CO3-2 2.658e-05 1.420e-07 -4.575 -6.848 -2.272 8.27 + CO3-2 2.658e-05 1.420e-07 -4.575 -6.848 -2.272 8.30 CO2 4.716e-06 1.093e-05 -5.326 -4.961 0.365 29.09 Ca 1.826e-02 Ca+2 1.826e-02 2.763e-02 -1.739 -1.559 0.180 -14.41 @@ -1518,9 +1518,9 @@ Mg 4.454e-01 MgCO3 1.312e-04 1.312e-04 -3.882 -3.882 0.000 -17.09 MgOH+ 5.200e-05 3.806e-05 -4.284 -4.420 -0.136 (0) Na 4.036e+00 - Na+ 4.036e+00 5.423e+00 0.606 0.734 0.128 1.32 + Na+ 4.036e+00 5.423e+00 0.606 0.734 0.128 1.18 S(6) 1.743e-01 - SO4-2 1.743e-01 1.444e-03 -0.759 -2.841 -2.082 26.50 + SO4-2 1.743e-01 1.444e-03 -0.759 -2.841 -2.082 25.99 HSO4- 1.061e-08 4.964e-09 -7.974 -8.304 -0.330 42.00 ------------------------------Saturation indices------------------------------- @@ -1627,8 +1627,8 @@ Polyhalite -2.39 -16.13 -13.74 0.000e+00 0 0.000e+00 pH = 7.386 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 467675 - Density (g/cm3) = 1.21414 - Volume (L) = 0.05142 + Density (g/cm3) = 1.21570 + Volume (L) = 0.05135 Activity of water = 0.741 Ionic strength = 7.348e+00 Mass of water (kg) = 4.498e-02 @@ -1656,9 +1656,9 @@ Polyhalite -2.39 -16.13 -13.74 0.000e+00 0 0.000e+00 Br 9.785e-03 Br- 9.785e-03 8.941e-03 -2.009 -2.049 -0.039 27.34 C(4) 9.189e-04 - HCO3- 5.085e-04 8.977e-05 -3.294 -4.047 -0.753 40.26 + HCO3- 5.085e-04 8.977e-05 -3.294 -4.047 -0.753 39.43 MgCO3 3.749e-04 3.749e-04 -3.426 -3.426 0.000 -17.09 - CO3-2 3.187e-05 1.000e-07 -4.497 -7.000 -2.503 10.44 + CO3-2 3.187e-05 1.000e-07 -4.497 -7.000 -2.503 10.50 CO2 3.702e-06 1.093e-05 -5.432 -4.961 0.470 29.09 Ca 1.041e-02 Ca+2 1.041e-02 3.923e-02 -1.982 -1.406 0.576 -13.76 @@ -1671,9 +1671,9 @@ Mg 6.241e-01 MgCO3 3.749e-04 3.749e-04 -3.426 -3.426 0.000 -17.09 MgOH+ 1.876e-04 1.238e-04 -3.727 -3.907 -0.181 (0) Na 5.132e+00 - Na+ 5.132e+00 9.641e+00 0.710 0.984 0.274 1.79 + Na+ 5.132e+00 9.641e+00 0.710 0.984 0.274 1.54 S(6) 2.289e-01 - SO4-2 2.289e-01 1.221e-03 -0.640 -2.913 -2.273 28.20 + SO4-2 2.289e-01 1.221e-03 -0.640 -2.913 -2.273 27.60 HSO4- 1.093e-08 4.778e-09 -7.961 -8.321 -0.359 42.17 ------------------------------Saturation indices------------------------------- @@ -1780,8 +1780,8 @@ Polyhalite -1.50 -15.24 -13.74 0.000e+00 0 0.000e+00 pH = 7.401 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 485346 - Density (g/cm3) = 1.22143 - Volume (L) = 0.03091 + Density (g/cm3) = 1.22309 + Volume (L) = 0.03086 Activity of water = 0.731 Ionic strength = 8.005e+00 Mass of water (kg) = 2.703e-02 @@ -1810,8 +1810,8 @@ Br 1.628e-02 Br- 1.628e-02 1.610e-02 -1.788 -1.793 -0.005 27.45 C(4) 1.492e-03 MgCO3 8.259e-04 8.259e-04 -3.083 -3.083 0.000 -17.09 - HCO3- 5.979e-04 9.160e-05 -3.223 -4.038 -0.815 41.53 - CO3-2 6.517e-05 1.056e-07 -4.186 -6.976 -2.791 11.25 + HCO3- 5.979e-04 9.160e-05 -3.223 -4.038 -0.815 40.62 + CO3-2 6.517e-05 1.056e-07 -4.186 -6.976 -2.791 11.32 CO2 3.523e-06 1.093e-05 -5.453 -4.961 0.492 29.09 Ca 8.381e-03 Ca+2 8.381e-03 3.718e-02 -2.077 -1.430 0.647 -13.51 @@ -1824,9 +1824,9 @@ Mg 1.038e+00 MgCO3 8.259e-04 8.259e-04 -3.083 -3.083 0.000 -17.09 MgOH+ 3.764e-04 2.637e-04 -3.424 -3.579 -0.155 (0) Na 4.431e+00 - Na+ 4.431e+00 9.351e+00 0.647 0.971 0.324 1.97 + Na+ 4.431e+00 9.351e+00 0.647 0.971 0.324 1.67 S(6) 2.948e-01 - SO4-2 2.948e-01 1.323e-03 -0.530 -2.879 -2.348 28.80 + SO4-2 2.948e-01 1.323e-03 -0.530 -2.879 -2.348 28.17 HSO4- 9.623e-09 5.007e-09 -8.017 -8.300 -0.284 42.23 ------------------------------Saturation indices------------------------------- @@ -1908,7 +1908,7 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.288e-06 Calcite 0.00 -8.41 -8.41 3.955e-04 3.925e-04 -3.000e-06 Carnallite -2.94 1.39 4.33 0.000e+00 0 0.000e+00 Epsomite -0.87 -2.75 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.25 -5.25 2.083e-03 2.596e-03 5.130e-04 +Glauberite -0.00 -5.25 -5.25 2.083e-03 2.596e-03 5.130e-04 Gypsum 0.00 -4.58 -4.58 3.136e-03 2.681e-03 -4.547e-04 Halite 0.00 1.57 1.57 1.304e-01 1.570e-01 2.654e-02 Hexahydrite -0.97 -2.61 -1.63 0.000e+00 0 0.000e+00 @@ -1933,8 +1933,8 @@ Polyhalite -1.16 -14.90 -13.74 0.000e+00 0 0.000e+00 pH = 7.403 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 496096 - Density (g/cm3) = 1.22532 - Volume (L) = 0.02578 + Density (g/cm3) = 1.22701 + Volume (L) = 0.02575 Activity of water = 0.725 Ionic strength = 8.343e+00 Mass of water (kg) = 2.254e-02 @@ -1963,8 +1963,8 @@ Br 1.952e-02 Br- 1.952e-02 2.007e-02 -1.709 -1.698 0.012 27.50 C(4) 1.865e-03 MgCO3 1.127e-03 1.127e-03 -2.948 -2.948 0.000 -17.09 - HCO3- 6.448e-04 9.143e-05 -3.191 -4.039 -0.848 42.18 - CO3-2 9.014e-05 1.060e-07 -4.045 -6.975 -2.930 11.65 + HCO3- 6.448e-04 9.143e-05 -3.191 -4.039 -0.848 41.23 + CO3-2 9.014e-05 1.060e-07 -4.045 -6.975 -2.930 11.73 CO2 3.430e-06 1.093e-05 -5.465 -4.961 0.503 29.09 Ca 7.595e-03 Ca+2 7.595e-03 3.703e-02 -2.119 -1.431 0.688 -13.38 @@ -1977,9 +1977,9 @@ Mg 1.245e+00 MgCO3 1.127e-03 1.127e-03 -2.948 -2.948 0.000 -17.09 MgOH+ 4.919e-04 3.578e-04 -3.308 -3.446 -0.138 (0) Na 4.091e+00 - Na+ 4.091e+00 9.191e+00 0.612 0.963 0.352 2.06 + Na+ 4.091e+00 9.191e+00 0.612 0.963 0.352 1.73 S(6) 3.282e-01 - SO4-2 3.282e-01 1.349e-03 -0.484 -2.870 -2.386 29.10 + SO4-2 3.282e-01 1.349e-03 -0.484 -2.870 -2.386 28.45 HSO4- 8.964e-09 5.075e-09 -8.047 -8.295 -0.247 42.25 ------------------------------Saturation indices------------------------------- @@ -2000,7 +2000,7 @@ S(6) 3.282e-01 Epsomite -0.87 -2.75 -1.88 MgSO4:7H2O Gaylussite -4.73 -14.15 -9.42 CaNa2(CO3)2:5H2O Glaserite -3.04 -6.84 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.64 -0.14 1.50 H2O Halite 0.00 1.57 1.57 NaCl @@ -2086,8 +2086,8 @@ Polyhalite -0.70 -14.45 -13.74 0.000e+00 0 0.000e+00 pH = 7.407 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 515479 - Density (g/cm3) = 1.23194 - Volume (L) = 0.02067 + Density (g/cm3) = 1.23366 + Volume (L) = 0.02064 Activity of water = 0.716 Ionic strength = 8.880e+00 Mass of water (kg) = 1.805e-02 @@ -2116,8 +2116,8 @@ Br 2.438e-02 Br- 2.438e-02 2.655e-02 -1.613 -1.576 0.037 27.59 C(4) 2.608e-03 MgCO3 1.731e-03 1.731e-03 -2.762 -2.762 0.000 -17.09 - HCO3- 7.295e-04 9.102e-05 -3.137 -4.041 -0.904 43.23 - CO3-2 1.445e-04 1.064e-07 -3.840 -6.973 -3.133 12.30 + HCO3- 7.295e-04 9.102e-05 -3.137 -4.041 -0.904 42.22 + CO3-2 1.445e-04 1.064e-07 -3.840 -6.973 -3.133 12.38 CO2 3.277e-06 1.093e-05 -5.485 -4.961 0.523 29.09 Ca 6.484e-03 Ca+2 6.484e-03 3.688e-02 -2.188 -1.433 0.755 -13.18 @@ -2130,9 +2130,9 @@ Mg 1.555e+00 MgCO3 1.731e-03 1.731e-03 -2.762 -2.762 0.000 -17.09 MgOH+ 7.037e-04 5.446e-04 -3.153 -3.264 -0.111 (0) Na 3.602e+00 - Na+ 3.602e+00 8.936e+00 0.557 0.951 0.395 2.20 + Na+ 3.602e+00 8.936e+00 0.557 0.951 0.395 1.83 S(6) 3.869e-01 - SO4-2 3.869e-01 1.390e-03 -0.412 -2.857 -2.445 29.57 + SO4-2 3.869e-01 1.390e-03 -0.412 -2.857 -2.445 28.90 HSO4- 8.109e-09 5.186e-09 -8.091 -8.285 -0.194 42.29 ------------------------------Saturation indices------------------------------- @@ -2214,7 +2214,7 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.369e-06 Calcite 0.00 -8.41 -8.41 3.859e-04 3.759e-04 -1.002e-05 Carnallite -2.34 1.99 4.33 0.000e+00 0 0.000e+00 Epsomite -0.56 -2.44 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.24 -5.25 2.950e-03 2.985e-03 3.518e-05 +Glauberite 0.00 -5.25 -5.25 2.950e-03 2.985e-03 3.518e-05 Gypsum 0.00 -4.58 -4.58 2.388e-03 2.400e-03 1.153e-05 Halite 0.00 1.57 1.57 1.834e-01 2.021e-01 1.862e-02 Hexahydrite -0.65 -2.29 -1.63 0.000e+00 0 0.000e+00 @@ -2239,8 +2239,8 @@ Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00 pH = 7.411 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 539689 - Density (g/cm3) = 1.24024 - Volume (L) = 0.01709 + Density (g/cm3) = 1.24200 + Volume (L) = 0.01706 Activity of water = 0.704 Ionic strength = 9.502e+00 Mass of water (kg) = 1.488e-02 @@ -2269,8 +2269,8 @@ Br 2.958e-02 Br- 2.958e-02 3.427e-02 -1.529 -1.465 0.064 27.69 C(4) 3.745e-03 MgCO3 2.662e-03 2.662e-03 -2.575 -2.575 0.000 -17.09 - HCO3- 8.456e-04 9.033e-05 -3.073 -4.044 -0.971 44.43 - CO3-2 2.346e-04 1.065e-07 -3.630 -6.973 -3.343 13.02 + HCO3- 8.456e-04 9.033e-05 -3.073 -4.044 -0.971 43.35 + CO3-2 2.346e-04 1.065e-07 -3.630 -6.973 -3.343 13.12 CO2 3.095e-06 1.093e-05 -5.509 -4.961 0.548 29.09 Ca 5.400e-03 Ca+2 5.400e-03 3.684e-02 -2.268 -1.434 0.834 -12.94 @@ -2283,9 +2283,9 @@ Mg 1.887e+00 MgCO3 2.662e-03 2.662e-03 -2.575 -2.575 0.000 -17.09 MgOH+ 9.965e-04 8.304e-04 -3.002 -3.081 -0.079 (0) Na 3.114e+00 - Na+ 3.114e+00 8.644e+00 0.493 0.937 0.443 2.35 + Na+ 3.114e+00 8.644e+00 0.493 0.937 0.443 1.94 S(6) 4.638e-01 - SO4-2 4.638e-01 1.438e-03 -0.334 -2.842 -2.509 30.09 + SO4-2 4.638e-01 1.438e-03 -0.334 -2.842 -2.509 29.40 HSO4- 7.348e-09 5.317e-09 -8.134 -8.274 -0.140 42.34 ------------------------------Saturation indices------------------------------- @@ -2306,7 +2306,7 @@ S(6) 4.638e-01 Epsomite -0.56 -2.44 -1.88 MgSO4:7H2O Gaylussite -4.85 -14.27 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.34 -6.15 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.66 -0.15 1.50 H2O Halite 0.00 1.57 1.57 NaCl @@ -2367,7 +2367,7 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.807e-07 Calcite 0.00 -8.41 -8.41 3.759e-04 3.713e-04 -4.635e-06 Carnallite -2.24 2.09 4.33 0.000e+00 0 0.000e+00 Epsomite -0.51 -2.39 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.25 -5.25 2.985e-03 2.933e-03 -5.213e-05 +Glauberite -0.00 -5.25 -5.25 2.985e-03 2.933e-03 -5.213e-05 Gypsum 0.00 -4.58 -4.58 2.400e-03 2.467e-03 6.681e-05 Halite 0.00 1.57 1.57 2.021e-01 2.074e-01 5.291e-03 Hexahydrite -0.60 -2.23 -1.63 0.000e+00 0 0.000e+00 @@ -2392,8 +2392,8 @@ Polyhalite -0.11 -13.85 -13.74 0.000e+00 0 0.000e+00 pH = 7.412 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 549090 - Density (g/cm3) = 1.24366 - Volume (L) = 0.01607 + Density (g/cm3) = 1.24544 + Volume (L) = 0.01605 Activity of water = 0.700 Ionic strength = 9.745e+00 Mass of water (kg) = 1.397e-02 @@ -2422,8 +2422,8 @@ Br 3.149e-02 Br- 3.149e-02 3.734e-02 -1.502 -1.428 0.074 27.72 C(4) 4.284e-03 MgCO3 3.106e-03 3.106e-03 -2.508 -2.508 0.000 -17.09 - HCO3- 8.971e-04 9.000e-05 -3.047 -4.046 -0.999 44.88 - CO3-2 2.789e-04 1.065e-07 -3.555 -6.973 -3.418 13.30 + HCO3- 8.971e-04 9.000e-05 -3.047 -4.046 -0.999 43.77 + CO3-2 2.789e-04 1.065e-07 -3.555 -6.973 -3.418 13.40 CO2 3.023e-06 1.093e-05 -5.520 -4.961 0.558 29.09 Ca 5.031e-03 Ca+2 5.031e-03 3.686e-02 -2.298 -1.433 0.865 -12.86 @@ -2436,9 +2436,9 @@ Mg 2.009e+00 MgCO3 3.106e-03 3.106e-03 -2.508 -2.508 0.000 -17.09 MgOH+ 1.126e-03 9.659e-04 -2.949 -3.015 -0.067 (0) Na 2.944e+00 - Na+ 2.944e+00 8.532e+00 0.469 0.931 0.462 2.41 + Na+ 2.944e+00 8.532e+00 0.469 0.931 0.462 1.98 S(6) 4.965e-01 - SO4-2 4.965e-01 1.456e-03 -0.304 -2.837 -2.533 30.28 + SO4-2 4.965e-01 1.456e-03 -0.304 -2.837 -2.533 29.58 HSO4- 7.104e-09 5.369e-09 -8.148 -8.270 -0.122 42.35 ------------------------------Saturation indices------------------------------- @@ -2459,7 +2459,7 @@ S(6) 4.965e-01 Epsomite -0.51 -2.39 -1.88 MgSO4:7H2O Gaylussite -4.87 -14.29 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.23 -6.04 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.66 -0.16 1.50 H2O Halite 0.00 1.57 1.57 NaCl @@ -2516,7 +2516,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.04 -4.26 -4.22 0.000e+00 0 0.000e+00 Bischofite -2.51 1.95 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.685e-07 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.686e-07 Calcite 0.00 -8.41 -8.41 3.713e-04 3.664e-04 -4.913e-06 Carnallite -2.16 2.17 4.33 0.000e+00 0 0.000e+00 Epsomite -0.45 -2.33 -1.88 0.000e+00 0 0.000e+00 @@ -2545,8 +2545,8 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 1.531e-04 1.531e-04 pH = 7.413 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 557786 - Density (g/cm3) = 1.24693 - Volume (L) = 0.01505 + Density (g/cm3) = 1.24875 + Volume (L) = 0.01502 Activity of water = 0.695 Ionic strength = 9.989e+00 Mass of water (kg) = 1.307e-02 @@ -2555,8 +2555,8 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 1.531e-04 1.531e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.253e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.18 - Iterations = 24 - Gamma iterations = 5 + Iterations = 8 + Gamma iterations = 3 Osmotic coefficient = 1.68679 Density of water = 0.99704 Total H = 1.450637e+00 @@ -2568,30 +2568,30 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 1.531e-04 1.531e-04 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.881e-06 1.819e-07 -5.540 -6.740 -1.200 9.74 + OH- 2.881e-06 1.819e-07 -5.540 -6.740 -1.200 9.73 H+ 2.523e-09 3.866e-08 -8.598 -7.413 1.185 0.00 H2O 5.551e+01 6.949e-01 1.744 -0.158 0.000 18.07 Br 3.368e-02 Br- 3.368e-02 4.086e-02 -1.473 -1.389 0.084 27.76 C(4) 4.922e-03 MgCO3 3.630e-03 3.630e-03 -2.440 -2.440 0.000 -17.09 - HCO3- 9.538e-04 8.949e-05 -3.021 -4.048 -1.028 45.37 - CO3-2 3.349e-04 1.060e-07 -3.475 -6.975 -3.500 13.59 + HCO3- 9.538e-04 8.949e-05 -3.021 -4.048 -1.028 44.21 + CO3-2 3.349e-04 1.060e-07 -3.475 -6.975 -3.500 13.68 CO2 2.949e-06 1.093e-05 -5.530 -4.961 0.569 29.09 Ca 4.674e-03 - Ca+2 4.674e-03 3.703e-02 -2.330 -1.431 0.899 -12.76 + Ca+2 4.674e-03 3.703e-02 -2.330 -1.431 0.899 -12.77 Cl 6.138e+00 Cl- 6.138e+00 4.404e+00 0.788 0.644 -0.144 20.59 K 3.561e-01 - K+ 3.561e-01 3.802e-01 -0.448 -0.420 0.028 13.86 + K+ 3.561e-01 3.802e-01 -0.448 -0.420 0.028 13.85 Mg 2.136e+00 Mg+2 2.132e+00 4.043e+01 0.329 1.607 1.278 -16.06 MgCO3 3.630e-03 3.630e-03 -2.440 -2.440 0.000 -17.09 MgOH+ 1.270e-03 1.128e-03 -2.896 -2.948 -0.051 (0) Na 2.778e+00 - Na+ 2.778e+00 8.436e+00 0.444 0.926 0.482 2.47 + Na+ 2.778e+00 8.436e+00 0.444 0.926 0.482 2.03 S(6) 5.312e-01 - SO4-2 5.312e-01 1.469e-03 -0.275 -2.833 -2.558 30.49 + SO4-2 5.312e-01 1.469e-03 -0.275 -2.833 -2.558 29.77 HSO4- 6.841e-09 5.412e-09 -8.165 -8.267 -0.102 42.37 ------------------------------Saturation indices------------------------------- @@ -2698,8 +2698,8 @@ Polyhalite 0.00 -13.74 -13.74 1.531e-04 5.434e-04 3.903e-04 pH = 7.412 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 563765 - Density (g/cm3) = 1.24961 - Volume (L) = 0.01400 + Density (g/cm3) = 1.25142 + Volume (L) = 0.01398 Activity of water = 0.691 Ionic strength = 1.021e+01 Mass of water (kg) = 1.215e-02 @@ -2728,8 +2728,8 @@ Br 3.621e-02 Br- 3.621e-02 4.484e-02 -1.441 -1.348 0.093 27.79 C(4) 5.631e-03 MgCO3 4.212e-03 4.212e-03 -2.376 -2.376 0.000 -17.09 - HCO3- 1.011e-03 8.874e-05 -2.995 -4.052 -1.056 45.77 - CO3-2 4.053e-04 1.048e-07 -3.392 -6.979 -3.587 13.83 + HCO3- 1.011e-03 8.874e-05 -2.995 -4.052 -1.056 44.61 + CO3-2 4.053e-04 1.048e-07 -3.392 -6.979 -3.587 13.94 CO2 2.881e-06 1.093e-05 -5.540 -4.961 0.579 29.09 Ca 4.353e-03 Ca+2 4.353e-03 3.743e-02 -2.361 -1.427 0.934 -12.68 @@ -2742,9 +2742,9 @@ Mg 2.265e+00 MgCO3 4.212e-03 4.212e-03 -2.376 -2.376 0.000 -17.09 MgOH+ 1.416e-03 1.312e-03 -2.849 -2.882 -0.033 (0) Na 2.627e+00 - Na+ 2.627e+00 8.378e+00 0.419 0.923 0.504 2.53 + Na+ 2.627e+00 8.378e+00 0.419 0.923 0.504 2.07 S(6) 5.641e-01 - SO4-2 5.641e-01 1.471e-03 -0.249 -2.832 -2.584 30.65 + SO4-2 5.641e-01 1.471e-03 -0.249 -2.832 -2.584 29.93 HSO4- 6.549e-09 5.432e-09 -8.184 -8.265 -0.081 42.38 ------------------------------Saturation indices------------------------------- @@ -2851,8 +2851,8 @@ Polyhalite 0.00 -13.74 -13.74 5.434e-04 9.115e-04 3.681e-04 pH = 7.411 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 571889 - Density (g/cm3) = 1.25310 - Volume (L) = 0.01295 + Density (g/cm3) = 1.25491 + Volume (L) = 0.01293 Activity of water = 0.685 Ionic strength = 1.048e+01 Mass of water (kg) = 1.124e-02 @@ -2881,8 +2881,8 @@ Br 3.915e-02 Br- 3.915e-02 4.968e-02 -1.407 -1.304 0.103 27.83 C(4) 6.609e-03 MgCO3 5.015e-03 5.015e-03 -2.300 -2.300 0.000 -17.09 - HCO3- 1.086e-03 8.781e-05 -2.964 -4.056 -1.092 46.29 - CO3-2 5.052e-04 1.035e-07 -3.297 -6.985 -3.689 14.13 + HCO3- 1.086e-03 8.781e-05 -2.964 -4.056 -1.092 45.10 + CO3-2 5.052e-04 1.035e-07 -3.297 -6.985 -3.689 14.25 CO2 2.797e-06 1.093e-05 -5.553 -4.961 0.592 29.09 Ca 3.992e-03 Ca+2 3.992e-03 3.793e-02 -2.399 -1.421 0.978 -12.58 @@ -2895,9 +2895,9 @@ Mg 2.416e+00 MgCO3 5.015e-03 5.015e-03 -2.300 -2.300 0.000 -17.09 MgOH+ 1.607e-03 1.566e-03 -2.794 -2.805 -0.011 (0) Na 2.453e+00 - Na+ 2.453e+00 8.303e+00 0.390 0.919 0.529 2.59 + Na+ 2.453e+00 8.303e+00 0.390 0.919 0.529 2.11 S(6) 6.065e-01 - SO4-2 6.065e-01 1.475e-03 -0.217 -2.831 -2.614 30.87 + SO4-2 6.065e-01 1.475e-03 -0.217 -2.831 -2.614 30.14 HSO4- 6.237e-09 5.460e-09 -8.205 -8.263 -0.058 42.40 ------------------------------Saturation indices------------------------------- @@ -2979,7 +2979,7 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.301e-07 Calcite 0.00 -8.41 -8.41 3.555e-04 3.505e-04 -5.049e-06 Carnallite -2.09 2.24 4.33 0.000e+00 0 0.000e+00 Epsomite -0.30 -2.18 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.24 -5.25 1.189e-03 7.559e-04 -4.335e-04 +Glauberite 0.00 -5.25 -5.25 1.189e-03 7.559e-04 -4.335e-04 Gypsum 0.00 -4.58 -4.58 2.428e-03 2.454e-03 2.616e-05 Halite 0.00 1.57 1.57 2.244e-01 2.279e-01 3.455e-03 Hexahydrite -0.38 -2.02 -1.63 0.000e+00 0 0.000e+00 @@ -3004,8 +3004,8 @@ Polyhalite 0.00 -13.74 -13.74 9.115e-04 1.120e-03 2.086e-04 pH = 7.410 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 578198 - Density (g/cm3) = 1.25572 - Volume (L) = 0.01232 + Density (g/cm3) = 1.25755 + Volume (L) = 0.01231 Activity of water = 0.681 Ionic strength = 1.068e+01 Mass of water (kg) = 1.069e-02 @@ -3034,8 +3034,8 @@ Br 4.116e-02 Br- 4.116e-02 5.313e-02 -1.385 -1.275 0.111 27.86 C(4) 7.390e-03 MgCO3 5.657e-03 5.657e-03 -2.247 -2.247 0.000 -17.09 - HCO3- 1.144e-03 8.714e-05 -2.942 -4.060 -1.118 46.67 - CO3-2 5.865e-04 1.025e-07 -3.232 -6.989 -3.758 14.35 + HCO3- 1.144e-03 8.714e-05 -2.942 -4.060 -1.118 45.45 + CO3-2 5.865e-04 1.025e-07 -3.232 -6.989 -3.758 14.47 CO2 2.736e-06 1.093e-05 -5.563 -4.961 0.601 29.09 Ca 3.753e-03 Ca+2 3.753e-03 3.829e-02 -2.426 -1.417 1.009 -12.51 @@ -3048,9 +3048,9 @@ Mg 2.521e+00 MgCO3 5.657e-03 5.657e-03 -2.247 -2.247 0.000 -17.09 MgOH+ 1.754e-03 1.770e-03 -2.756 -2.752 0.004 (0) Na 2.337e+00 - Na+ 2.337e+00 8.247e+00 0.369 0.916 0.548 2.64 + Na+ 2.337e+00 8.247e+00 0.369 0.916 0.548 2.15 S(6) 6.383e-01 - SO4-2 6.383e-01 1.478e-03 -0.195 -2.830 -2.635 31.02 + SO4-2 6.383e-01 1.478e-03 -0.195 -2.830 -2.635 30.28 HSO4- 6.040e-09 5.482e-09 -8.219 -8.261 -0.042 42.41 ------------------------------Saturation indices------------------------------- @@ -3071,7 +3071,7 @@ S(6) 6.383e-01 Epsomite -0.30 -2.18 -1.88 MgSO4:7H2O Gaylussite -4.98 -14.40 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.55 -6.35 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.67 -0.17 1.50 H2O Halite 0.00 1.57 1.57 NaCl @@ -3157,8 +3157,8 @@ Polyhalite 0.00 -13.74 -13.74 1.120e-03 1.318e-03 1.981e-04 pH = 7.409 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 585961 - Density (g/cm3) = 1.25888 - Volume (L) = 0.01170 + Density (g/cm3) = 1.26072 + Volume (L) = 0.01168 Activity of water = 0.677 Ionic strength = 1.091e+01 Mass of water (kg) = 1.014e-02 @@ -3187,8 +3187,8 @@ Br 4.340e-02 Br- 4.340e-02 5.710e-02 -1.363 -1.243 0.119 27.89 C(4) 8.382e-03 MgCO3 6.472e-03 6.472e-03 -2.189 -2.189 0.000 -17.09 - HCO3- 1.216e-03 8.636e-05 -2.915 -4.064 -1.149 47.10 - CO3-2 6.910e-04 1.014e-07 -3.160 -6.994 -3.834 14.61 + HCO3- 1.216e-03 8.636e-05 -2.915 -4.064 -1.149 45.86 + CO3-2 6.910e-04 1.014e-07 -3.160 -6.994 -3.834 14.73 CO2 2.666e-06 1.093e-05 -5.574 -4.961 0.613 29.09 Ca 3.498e-03 Ca+2 3.498e-03 3.872e-02 -2.456 -1.412 1.044 -12.42 @@ -3201,9 +3201,9 @@ Mg 2.638e+00 MgCO3 6.472e-03 6.472e-03 -2.189 -2.189 0.000 -17.09 MgOH+ 1.932e-03 2.029e-03 -2.714 -2.693 0.021 (0) Na 2.211e+00 - Na+ 2.211e+00 8.180e+00 0.345 0.913 0.568 2.69 + Na+ 2.211e+00 8.180e+00 0.345 0.913 0.568 2.18 S(6) 6.763e-01 - SO4-2 6.763e-01 1.482e-03 -0.170 -2.829 -2.659 31.20 + SO4-2 6.763e-01 1.482e-03 -0.170 -2.829 -2.659 30.45 HSO4- 5.836e-09 5.507e-09 -8.234 -8.259 -0.025 42.42 ------------------------------Saturation indices------------------------------- @@ -3310,8 +3310,8 @@ Polyhalite -0.00 -13.74 -13.74 1.318e-03 1.492e-03 1.736e-04 pH = 7.403 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 595557 - Density (g/cm3) = 1.26219 - Volume (L) = 0.01108 + Density (g/cm3) = 1.26402 + Volume (L) = 0.01106 Activity of water = 0.671 Ionic strength = 1.116e+01 Mass of water (kg) = 9.596e-03 @@ -3320,8 +3320,8 @@ Polyhalite -0.00 -13.74 -13.74 1.318e-03 1.492e-03 1.736e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.253e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.53 - Iterations = 8 - Gamma iterations = 3 + Iterations = 22 + Gamma iterations = 5 Osmotic coefficient = 1.86224 Density of water = 0.99704 Total H = 1.065313e+00 @@ -3340,8 +3340,8 @@ Br 4.586e-02 Br- 4.586e-02 6.163e-02 -1.339 -1.210 0.128 27.93 C(4) 9.554e-03 MgCO3 7.444e-03 7.444e-03 -2.128 -2.128 0.000 -17.09 - HCO3- 1.291e-03 8.458e-05 -2.889 -4.073 -1.184 47.58 - CO3-2 8.160e-04 9.805e-08 -3.088 -7.009 -3.920 14.89 + HCO3- 1.291e-03 8.458e-05 -2.889 -4.073 -1.184 46.32 + CO3-2 8.160e-04 9.805e-08 -3.088 -7.009 -3.920 15.02 CO2 2.594e-06 1.093e-05 -5.586 -4.961 0.625 29.09 Ca 3.258e-03 Ca+2 3.258e-03 4.003e-02 -2.487 -1.398 1.089 -12.33 @@ -3354,9 +3354,9 @@ Mg 2.770e+00 MgCO3 7.444e-03 7.444e-03 -2.128 -2.128 0.000 -17.09 MgOH+ 2.143e-03 2.362e-03 -2.669 -2.627 0.042 (0) Na 2.064e+00 - Na+ 2.064e+00 8.082e+00 0.315 0.908 0.593 2.75 + Na+ 2.064e+00 8.082e+00 0.315 0.908 0.593 2.23 S(6) 7.101e-01 - SO4-2 7.101e-01 1.458e-03 -0.149 -2.836 -2.688 31.39 + SO4-2 7.101e-01 1.458e-03 -0.149 -2.836 -2.688 30.63 HSO4- 5.563e-09 5.487e-09 -8.255 -8.261 -0.006 42.44 ------------------------------Saturation indices------------------------------- @@ -3469,8 +3469,8 @@ Polyhalite 0.00 -13.74 -13.74 1.492e-03 1.618e-03 1.263e-04 pH = 7.389 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 606232 - Density (g/cm3) = 1.26464 - Volume (L) = 0.01051 + Density (g/cm3) = 1.26644 + Volume (L) = 0.01050 Activity of water = 0.664 Ionic strength = 1.138e+01 Mass of water (kg) = 9.107e-03 @@ -3479,8 +3479,8 @@ Polyhalite 0.00 -13.74 -13.74 1.492e-03 1.618e-03 1.263e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.253e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.59 - Iterations = 14 - Gamma iterations = 14 + Iterations = 16 + Gamma iterations = 16 Osmotic coefficient = 1.90718 Density of water = 0.99704 Total H = 1.010988e+00 @@ -3499,8 +3499,8 @@ Br 4.833e-02 Br- 4.833e-02 6.625e-02 -1.316 -1.179 0.137 27.96 C(4) 1.066e-02 MgCO3 8.384e-03 8.384e-03 -2.077 -2.077 0.000 -17.09 - HCO3- 1.343e-03 8.091e-05 -2.872 -4.092 -1.220 48.01 - CO3-2 9.336e-04 9.065e-08 -3.030 -7.043 -4.013 15.14 + HCO3- 1.343e-03 8.091e-05 -2.872 -4.092 -1.220 46.72 + CO3-2 9.336e-04 9.065e-08 -3.030 -7.043 -4.013 15.27 CO2 2.538e-06 1.093e-05 -5.596 -4.961 0.634 29.09 Ca 3.091e-03 Ca+2 3.091e-03 4.329e-02 -2.510 -1.364 1.146 -12.25 @@ -3513,9 +3513,9 @@ Mg 2.905e+00 MgCO3 8.384e-03 8.384e-03 -2.077 -2.077 0.000 -17.09 MgOH+ 2.360e-03 2.753e-03 -2.627 -2.560 0.067 (0) Na 1.900e+00 - Na+ 1.900e+00 7.937e+00 0.279 0.900 0.621 2.81 + Na+ 1.900e+00 7.937e+00 0.279 0.900 0.621 2.26 S(6) 7.195e-01 - SO4-2 7.195e-01 1.376e-03 -0.143 -2.861 -2.718 31.56 + SO4-2 7.195e-01 1.376e-03 -0.143 -2.861 -2.718 30.79 HSO4- 5.182e-09 5.358e-09 -8.286 -8.271 0.015 42.45 ------------------------------Saturation indices------------------------------- @@ -3622,8 +3622,8 @@ Polyhalite 0.00 -13.74 -13.74 1.618e-03 1.729e-03 1.111e-04 pH = 7.377 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 620656 - Density (g/cm3) = 1.26805 - Volume (L) = 0.00993 + Density (g/cm3) = 1.26980 + Volume (L) = 0.00991 Activity of water = 0.655 Ionic strength = 1.166e+01 Mass of water (kg) = 8.596e-03 @@ -3652,8 +3652,8 @@ Br 5.120e-02 Br- 5.120e-02 7.192e-02 -1.291 -1.143 0.148 28.00 C(4) 1.253e-02 MgCO3 9.970e-03 9.970e-03 -2.001 -2.001 0.000 -17.09 - HCO3- 1.436e-03 7.781e-05 -2.843 -4.109 -1.266 48.55 - CO3-2 1.121e-03 8.497e-08 -2.951 -7.071 -4.120 15.45 + HCO3- 1.436e-03 7.781e-05 -2.843 -4.109 -1.266 47.22 + CO3-2 1.121e-03 8.497e-08 -2.951 -7.071 -4.120 15.58 CO2 2.466e-06 1.093e-05 -5.608 -4.961 0.647 29.09 Ca 2.810e-03 Ca+2 2.810e-03 4.619e-02 -2.551 -1.335 1.216 -12.15 @@ -3666,9 +3666,9 @@ Mg 3.064e+00 MgCO3 9.970e-03 9.970e-03 -2.001 -2.001 0.000 -17.09 MgOH+ 2.690e-03 3.359e-03 -2.570 -2.474 0.096 (0) Na 1.717e+00 - Na+ 1.717e+00 7.756e+00 0.235 0.890 0.655 2.87 + Na+ 1.717e+00 7.756e+00 0.235 0.890 0.655 2.31 S(6) 7.346e-01 - SO4-2 7.346e-01 1.290e-03 -0.134 -2.889 -2.755 31.77 + SO4-2 7.346e-01 1.290e-03 -0.134 -2.889 -2.755 30.99 HSO4- 4.723e-09 5.153e-09 -8.326 -8.288 0.038 42.46 ------------------------------Saturation indices------------------------------- @@ -3728,6 +3728,6 @@ Reading input data for simulation 2. ------------------------------------ ------------------------------ -End of Run after 0.34 Seconds. +End of Run after 0.35 Seconds. ------------------------------ diff --git a/ex18.out b/ex18.out index d70812bf..96c69d29 100644 --- a/ex18.out +++ b/ex18.out @@ -163,7 +163,7 @@ Cl 2.000e-05 Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40 FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) Fe(2) 1.000e-06 - Fe+2 7.296e-07 5.297e-07 -6.137 -6.276 -0.139 -23.19 + Fe+2 7.296e-07 5.297e-07 -6.137 -6.276 -0.139 -23.20 FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0) FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 (0) @@ -212,7 +212,7 @@ S(6) 1.600e-04 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 -2.49 -7.09 -4.60 CaSO4:2H2O + Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O H2(g) -15.13 -18.18 -3.05 H2 H2O(g) -1.91 -0.00 1.91 H2O Halite -11.03 -9.47 1.56 NaCl @@ -297,7 +297,7 @@ Cl 1.785e-02 FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0) Fe(2) 4.000e-07 Fe(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0) - Fe+2 6.004e-08 2.465e-08 -7.222 -7.608 -0.387 -19.91 + Fe+2 6.004e-08 2.465e-08 -7.222 -7.608 -0.387 -19.93 FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 (0) FeHCO3+ 1.176e-08 9.225e-09 -7.930 -8.035 -0.105 (0) Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0) @@ -347,14 +347,14 @@ S(6) 1.986e-02 Phase SI** log IAP log K(336 K, 1 atm) - Anhydrite -0.08 -4.82 -4.74 CaSO4 + Anhydrite -0.07 -4.82 -4.75 CaSO4 Aragonite 0.20 -8.47 -8.67 CaCO3 Calcite 0.32 -8.47 -8.79 CaCO3 CH2O -14.59 -14.59 0.00 CH2O CO2(g) -0.95 -2.74 -1.79 CO2 Dolomite 0.38 -17.49 -17.87 CaMg(CO3)2 FeS(ppt) -1.03 -4.94 -3.92 FeS - Gypsum -0.16 -4.82 -4.66 CaSO4:2H2O + Gypsum -0.15 -4.82 -4.67 CaSO4:2H2O H2(g) -6.08 -9.22 -3.14 H2 H2O(g) -0.65 -0.00 0.65 H2O H2S(g) -2.62 -10.55 -7.94 H2S @@ -559,6 +559,6 @@ Reading input data for simulation 2. ------------------------------------ ------------------------------ -End of Run after 0.07 Seconds. +End of Run after 0.08 Seconds. ------------------------------ diff --git a/ex19.out b/ex19.out index f5aa68b4..fa1d2877 100644 --- a/ex19.out +++ b/ex19.out @@ -69,6 +69,6 @@ Reading input data for simulation 1. PRINT reset false ------------------------------ -End of Run after 0.02 Seconds. +End of Run after 0.03 Seconds. ------------------------------ diff --git a/ex19b.out b/ex19b.out index 0b5932f4..6d880804 100644 --- a/ex19b.out +++ b/ex19b.out @@ -23,6 +23,6 @@ Reading input data for simulation 1. PRINT reset false ------------------------------ -End of Run after 0.12 Seconds. +End of Run after 0.13 Seconds. ------------------------------ diff --git a/ex2.out b/ex2.out index da6c52ce..ca9e66c3 100644 --- a/ex2.out +++ b/ex2.out @@ -123,25 +123,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.31 -4.58 -4.27 1.000e+00 0 -1.000e+00 +Anhydrite -0.30 -4.58 -4.28 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.855e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.505e-02 1.451e-02 - S 1.505e-02 1.451e-02 + Ca 1.508e-02 1.455e-02 + S 1.508e-02 1.455e-02 ----------------------------Description of solution---------------------------- pH = 7.066 Charge balance pe = 10.744 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 2157 + Specific Conductance (uS/cm, 25 oC) = 2161 Density (g/cm3) = 0.99908 Volume (L) = 0.96829 Activity of water = 1.000 - Ionic strength = 4.174e-02 + Ionic strength = 4.183e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 @@ -150,41 +150,41 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.855e-01 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.070705e+02 - Total O = 5.359328e+01 + Total H = 1.070706e+02 + Total O = 5.359351e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.431e-07 1.178e-07 -6.845 -6.929 -0.084 -3.90 - H+ 9.975e-08 8.589e-08 -7.001 -7.066 -0.065 0.00 + OH- 1.431e-07 1.178e-07 -6.844 -6.929 -0.084 -3.90 + H+ 9.974e-08 8.587e-08 -7.001 -7.066 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 -Ca 1.505e-02 - Ca+2 1.043e-02 5.167e-03 -1.982 -2.287 -0.305 -17.66 - CaSO4 4.611e-03 4.656e-03 -2.336 -2.332 0.004 7.50 - CaOH+ 1.200e-08 9.980e-09 -7.921 -8.001 -0.080 (0) - CaHSO4+ 3.161e-09 2.629e-09 -8.500 -8.580 -0.080 (0) -H(0) 3.361e-39 - H2 1.680e-39 1.697e-39 -38.775 -38.770 0.004 28.61 -O(0) 2.866e-15 - O2 1.433e-15 1.447e-15 -14.844 -14.840 0.004 30.40 +Ca 1.508e-02 + Ca+2 1.046e-02 5.176e-03 -1.981 -2.286 -0.305 -17.66 + CaSO4 4.627e-03 4.672e-03 -2.335 -2.331 0.004 7.50 + CaOH+ 1.203e-08 1.000e-08 -7.920 -8.000 -0.080 (0) + CaHSO4+ 3.172e-09 2.637e-09 -8.499 -8.579 -0.080 (0) +H(0) 3.355e-39 + H2 1.678e-39 1.694e-39 -38.775 -38.771 0.004 28.61 +O(0) 2.875e-15 + O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -118.108 -118.192 -0.084 20.77 - H2S 0.000e+00 0.000e+00 -118.321 -118.317 0.004 37.16 - S-2 0.000e+00 0.000e+00 -123.732 -124.044 -0.312 (0) -S(6) 1.505e-02 - SO4-2 1.043e-02 5.067e-03 -1.982 -2.295 -0.314 15.16 - CaSO4 4.611e-03 4.656e-03 -2.336 -2.332 0.004 7.50 - HSO4- 5.088e-08 4.231e-08 -7.293 -7.374 -0.080 40.44 - CaHSO4+ 3.161e-09 2.629e-09 -8.500 -8.580 -0.080 (0) + HS- 0.000e+00 0.000e+00 -118.110 -118.194 -0.084 20.77 + H2S 0.000e+00 0.000e+00 -118.323 -118.319 0.004 37.16 + S-2 0.000e+00 0.000e+00 -123.734 -124.046 -0.312 (0) +S(6) 1.508e-02 + SO4-2 1.046e-02 5.075e-03 -1.981 -2.295 -0.314 15.16 + CaSO4 4.627e-03 4.672e-03 -2.335 -2.331 0.004 7.50 + HSO4- 5.096e-08 4.237e-08 -7.293 -7.373 -0.080 40.44 + CaHSO4+ 3.172e-09 2.637e-09 -8.499 -8.579 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.31 -4.58 -4.27 CaSO4 + Anhydrite -0.30 -4.58 -4.28 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.67 -38.77 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O @@ -206,25 +206,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.30 -4.58 -4.28 1.000e+00 0 -1.000e+00 +Anhydrite -0.29 -4.58 -4.29 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.509e-02 1.456e-02 - S 1.509e-02 1.456e-02 + Ca 1.513e-02 1.459e-02 + S 1.513e-02 1.459e-02 ----------------------------Description of solution---------------------------- pH = 7.052 Charge balance - pe = 10.675 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 26 oC) = 2208 + pe = 10.676 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 26 oC) = 2212 Density (g/cm3) = 0.99882 Volume (L) = 0.96855 Activity of water = 1.000 - Ionic strength = 4.180e-02 + Ionic strength = 4.188e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 @@ -233,47 +233,47 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.070707e+02 - Total O = 5.359357e+01 + Total H = 1.070708e+02 + Total O = 5.359376e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.496e-07 1.231e-07 -6.825 -6.910 -0.085 -3.86 - H+ 1.030e-07 8.863e-08 -6.987 -7.052 -0.065 0.00 + OH- 1.497e-07 1.232e-07 -6.825 -6.910 -0.085 -3.86 + H+ 1.030e-07 8.862e-08 -6.987 -7.052 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 -Ca 1.509e-02 - Ca+2 1.045e-02 5.167e-03 -1.981 -2.287 -0.306 -17.65 - CaSO4 4.645e-03 4.690e-03 -2.333 -2.329 0.004 7.54 - CaOH+ 1.163e-08 9.671e-09 -7.934 -8.015 -0.080 (0) - CaHSO4+ 3.335e-09 2.772e-09 -8.477 -8.557 -0.080 (0) -H(0) 4.863e-39 - H2 2.431e-39 2.455e-39 -38.614 -38.610 0.004 28.60 -O(0) 2.871e-15 - O2 1.436e-15 1.449e-15 -14.843 -14.839 0.004 30.48 +Ca 1.513e-02 + Ca+2 1.047e-02 5.174e-03 -1.980 -2.286 -0.306 -17.65 + CaSO4 4.658e-03 4.703e-03 -2.332 -2.328 0.004 7.54 + CaOH+ 1.166e-08 9.686e-09 -7.933 -8.014 -0.080 (0) + CaHSO4+ 3.344e-09 2.779e-09 -8.476 -8.556 -0.080 (0) +H(0) 4.847e-39 + H2 2.423e-39 2.447e-39 -38.616 -38.611 0.004 28.60 +O(0) 2.890e-15 + O2 1.445e-15 1.459e-15 -14.840 -14.836 0.004 30.48 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -117.582 -117.667 -0.085 20.81 - H2S 0.000e+00 0.000e+00 -117.795 -117.791 0.004 37.17 - S-2 0.000e+00 0.000e+00 -123.190 -123.503 -0.313 (0) -S(6) 1.509e-02 - SO4-2 1.045e-02 5.066e-03 -1.981 -2.295 -0.314 15.29 - CaSO4 4.645e-03 4.690e-03 -2.333 -2.329 0.004 7.54 - HSO4- 5.369e-08 4.462e-08 -7.270 -7.350 -0.080 40.50 - CaHSO4+ 3.335e-09 2.772e-09 -8.477 -8.557 -0.080 (0) + HS- 0.000e+00 0.000e+00 -117.588 -117.672 -0.085 20.81 + H2S 0.000e+00 0.000e+00 -117.800 -117.796 0.004 37.17 + S-2 0.000e+00 0.000e+00 -123.195 -123.508 -0.313 (0) +S(6) 1.513e-02 + SO4-2 1.047e-02 5.073e-03 -1.980 -2.295 -0.315 15.29 + CaSO4 4.658e-03 4.703e-03 -2.332 -2.328 0.004 7.54 + HSO4- 5.376e-08 4.468e-08 -7.270 -7.350 -0.080 40.50 + CaHSO4+ 3.344e-09 2.779e-09 -8.476 -8.556 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(299 K, 1 atm) - Anhydrite -0.30 -4.58 -4.28 CaSO4 + Anhydrite -0.29 -4.58 -4.29 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.51 -38.61 -3.10 H2 H2O(g) -1.48 -0.00 1.48 H2O H2S(g) -116.73 -124.72 -7.99 H2S O2(g) -11.94 -14.84 -2.90 O2 - Sulfur -87.19 -82.33 4.86 S + Sulfur -87.20 -82.34 4.86 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -289,25 +289,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.29 -4.58 -4.30 1.000e+00 0 -1.000e+00 +Anhydrite -0.28 -4.58 -4.30 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.514e-02 1.460e-02 - S 1.514e-02 1.460e-02 + Ca 1.517e-02 1.463e-02 + S 1.517e-02 1.463e-02 ----------------------------Description of solution---------------------------- pH = 7.039 Charge balance - pe = 10.607 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 27 oC) = 2259 - Density (g/cm3) = 0.99855 + pe = 10.608 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 27 oC) = 2262 + Density (g/cm3) = 0.99856 Volume (L) = 0.96882 Activity of water = 1.000 - Ionic strength = 4.185e-02 + Ionic strength = 4.191e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 @@ -315,48 +315,48 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 Temperature (deg C) = 27.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070708e+02 - Total O = 5.359383e+01 + Iterations = 17 + Total H = 1.070709e+02 + Total O = 5.359398e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.564e-07 1.287e-07 -6.806 -6.891 -0.085 -3.83 - H+ 1.063e-07 9.144e-08 -6.974 -7.039 -0.065 0.00 + OH- 1.564e-07 1.287e-07 -6.806 -6.890 -0.085 -3.83 + H+ 1.063e-07 9.143e-08 -6.974 -7.039 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08 -Ca 1.514e-02 - Ca+2 1.046e-02 5.166e-03 -1.980 -2.287 -0.306 -17.64 - CaSO4 4.677e-03 4.722e-03 -2.330 -2.326 0.004 7.57 - CaOH+ 1.128e-08 9.371e-09 -7.948 -8.028 -0.080 (0) - CaHSO4+ 3.517e-09 2.922e-09 -8.454 -8.534 -0.080 (0) -H(0) 7.027e-39 - H2 3.514e-39 3.548e-39 -38.454 -38.450 0.004 28.60 -O(0) 2.869e-15 - O2 1.435e-15 1.448e-15 -14.843 -14.839 0.004 30.55 +Ca 1.517e-02 + Ca+2 1.048e-02 5.172e-03 -1.980 -2.286 -0.307 -17.64 + CaSO4 4.688e-03 4.733e-03 -2.329 -2.325 0.004 7.57 + CaOH+ 1.130e-08 9.384e-09 -7.947 -8.028 -0.081 (0) + CaHSO4+ 3.525e-09 2.929e-09 -8.453 -8.533 -0.081 (0) +H(0) 7.003e-39 + H2 3.502e-39 3.536e-39 -38.456 -38.452 0.004 28.60 +O(0) 2.889e-15 + O2 1.444e-15 1.458e-15 -14.840 -14.836 0.004 30.55 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -117.058 -117.143 -0.085 20.85 - H2S 0.000e+00 0.000e+00 -117.270 -117.266 0.004 37.17 - S-2 0.000e+00 0.000e+00 -122.650 -122.963 -0.313 (0) -S(6) 1.514e-02 - SO4-2 1.046e-02 5.065e-03 -1.980 -2.295 -0.315 15.42 - CaSO4 4.677e-03 4.722e-03 -2.330 -2.326 0.004 7.57 - HSO4- 5.663e-08 4.705e-08 -7.247 -7.327 -0.080 40.57 - CaHSO4+ 3.517e-09 2.922e-09 -8.454 -8.534 -0.080 (0) + HS- 0.000e+00 0.000e+00 -117.064 -117.149 -0.085 20.85 + H2S 0.000e+00 0.000e+00 -117.276 -117.271 0.004 37.17 + S-2 0.000e+00 0.000e+00 -122.655 -122.969 -0.314 (0) +S(6) 1.517e-02 + SO4-2 1.048e-02 5.070e-03 -1.980 -2.295 -0.315 15.42 + CaSO4 4.688e-03 4.733e-03 -2.329 -2.325 0.004 7.57 + HSO4- 5.670e-08 4.710e-08 -7.246 -7.327 -0.081 40.57 + CaHSO4+ 3.525e-09 2.929e-09 -8.453 -8.533 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(300 K, 1 atm) - Anhydrite -0.29 -4.58 -4.30 CaSO4 + Anhydrite -0.28 -4.58 -4.30 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.34 -38.45 -3.11 H2 + H2(g) -35.35 -38.45 -3.11 H2 H2O(g) -1.45 -0.00 1.45 H2O - H2S(g) -116.19 -124.18 -7.99 H2S + H2S(g) -116.20 -124.19 -7.99 H2S O2(g) -11.93 -14.84 -2.91 O2 - Sulfur -86.81 -81.97 4.84 S + Sulfur -86.81 -81.98 4.84 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -372,25 +372,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.28 -4.58 -4.31 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 +Anhydrite -0.27 -4.58 -4.31 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.518e-02 1.464e-02 - S 1.518e-02 1.464e-02 + Ca 1.520e-02 1.466e-02 + S 1.520e-02 1.466e-02 ----------------------------Description of solution---------------------------- pH = 7.025 Charge balance pe = 10.539 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 28 oC) = 2311 + Specific Conductance (uS/cm, 28 oC) = 2313 Density (g/cm3) = 0.99828 Volume (L) = 0.96910 Activity of water = 1.000 - Ionic strength = 4.189e-02 + Ionic strength = 4.194e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 @@ -398,9 +398,9 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 Temperature (deg C) = 28.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.070710e+02 - Total O = 5.359407e+01 + Iterations = 24 + Total H = 1.070711e+02 + Total O = 5.359419e+01 ----------------------------Distribution of species---------------------------- @@ -408,32 +408,32 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.634e-07 1.344e-07 -6.787 -6.872 -0.085 -3.79 - H+ 1.096e-07 9.432e-08 -6.960 -7.025 -0.065 0.00 + H+ 1.096e-07 9.431e-08 -6.960 -7.025 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08 -Ca 1.518e-02 - Ca+2 1.047e-02 5.164e-03 -1.980 -2.287 -0.307 -17.63 - CaSO4 4.708e-03 4.754e-03 -2.327 -2.323 0.004 7.61 - CaOH+ 1.094e-08 9.082e-09 -7.961 -8.042 -0.081 (0) - CaHSO4+ 3.708e-09 3.080e-09 -8.431 -8.511 -0.081 (0) -H(0) 1.012e-38 - H2 5.062e-39 5.111e-39 -38.296 -38.292 0.004 28.60 -O(0) 2.871e-15 - O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 30.63 +Ca 1.520e-02 + Ca+2 1.049e-02 5.168e-03 -1.979 -2.287 -0.307 -17.62 + CaSO4 4.716e-03 4.762e-03 -2.326 -2.322 0.004 7.61 + CaOH+ 1.095e-08 9.091e-09 -7.961 -8.041 -0.081 (0) + CaHSO4+ 3.715e-09 3.085e-09 -8.430 -8.511 -0.081 (0) +H(0) 1.013e-38 + H2 5.065e-39 5.114e-39 -38.295 -38.291 0.004 28.60 +O(0) 2.867e-15 + O2 1.434e-15 1.447e-15 -14.844 -14.839 0.004 30.63 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.539 -116.624 -0.085 20.89 - H2S 0.000e+00 0.000e+00 -116.750 -116.746 0.004 37.18 - S-2 0.000e+00 0.000e+00 -122.114 -122.428 -0.314 (0) -S(6) 1.518e-02 - SO4-2 1.047e-02 5.063e-03 -1.980 -2.296 -0.316 15.53 - CaSO4 4.708e-03 4.754e-03 -2.327 -2.323 0.004 7.61 - HSO4- 5.973e-08 4.961e-08 -7.224 -7.304 -0.081 40.63 - CaHSO4+ 3.708e-09 3.080e-09 -8.431 -8.511 -0.081 (0) + HS- 0.000e+00 0.000e+00 -116.538 -116.623 -0.085 20.89 + H2S 0.000e+00 0.000e+00 -116.749 -116.744 0.004 37.18 + S-2 0.000e+00 0.000e+00 -122.113 -122.427 -0.314 (0) +S(6) 1.520e-02 + SO4-2 1.049e-02 5.067e-03 -1.979 -2.295 -0.316 15.53 + CaSO4 4.716e-03 4.762e-03 -2.326 -2.322 0.004 7.61 + HSO4- 5.978e-08 4.964e-08 -7.223 -7.304 -0.081 40.63 + CaHSO4+ 3.715e-09 3.085e-09 -8.430 -8.511 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(301 K, 1 atm) - Anhydrite -0.28 -4.58 -4.31 CaSO4 + Anhydrite -0.27 -4.58 -4.31 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.18 -38.29 -3.11 H2 H2O(g) -1.43 -0.00 1.43 H2O @@ -455,25 +455,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.27 -4.58 -4.32 1.000e+00 0 -1.000e+00 +Anhydrite -0.26 -4.58 -4.32 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.522e-02 1.468e-02 - S 1.522e-02 1.468e-02 + Ca 1.524e-02 1.469e-02 + S 1.524e-02 1.469e-02 ----------------------------Description of solution---------------------------- pH = 7.012 Charge balance pe = 10.472 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 29 oC) = 2362 + Specific Conductance (uS/cm, 29 oC) = 2364 Density (g/cm3) = 0.99799 Volume (L) = 0.96938 Activity of water = 1.000 - Ionic strength = 4.193e-02 + Ionic strength = 4.197e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 @@ -481,48 +481,48 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 Temperature (deg C) = 29.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 20 Total H = 1.070712e+02 - Total O = 5.359429e+01 + Total O = 5.359438e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.706e-07 1.403e-07 -6.768 -6.853 -0.085 -3.76 - H+ 1.131e-07 9.726e-08 -6.947 -7.012 -0.065 0.00 + OH- 1.707e-07 1.403e-07 -6.768 -6.853 -0.085 -3.76 + H+ 1.131e-07 9.725e-08 -6.947 -7.012 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09 -Ca 1.522e-02 - Ca+2 1.048e-02 5.161e-03 -1.980 -2.287 -0.308 -17.61 - CaSO4 4.738e-03 4.783e-03 -2.324 -2.320 0.004 7.64 - CaOH+ 1.060e-08 8.803e-09 -7.975 -8.055 -0.081 (0) - CaHSO4+ 3.908e-09 3.244e-09 -8.408 -8.489 -0.081 (0) -H(0) 1.448e-38 - H2 7.240e-39 7.311e-39 -38.140 -38.136 0.004 28.60 -O(0) 2.900e-15 - O2 1.450e-15 1.464e-15 -14.839 -14.834 0.004 30.70 +Ca 1.524e-02 + Ca+2 1.049e-02 5.164e-03 -1.979 -2.287 -0.308 -17.61 + CaSO4 4.744e-03 4.790e-03 -2.324 -2.320 0.004 7.64 + CaOH+ 1.061e-08 8.809e-09 -7.974 -8.055 -0.081 (0) + CaHSO4+ 3.913e-09 3.248e-09 -8.408 -8.488 -0.081 (0) +H(0) 1.453e-38 + H2 7.267e-39 7.337e-39 -38.139 -38.134 0.004 28.60 +O(0) 2.879e-15 + O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 30.70 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.032 -116.117 -0.085 20.93 - H2S 0.000e+00 0.000e+00 -116.241 -116.237 0.004 37.18 - S-2 0.000e+00 0.000e+00 -121.591 -121.905 -0.315 (0) -S(6) 1.522e-02 - SO4-2 1.048e-02 5.060e-03 -1.980 -2.296 -0.316 15.64 - CaSO4 4.738e-03 4.783e-03 -2.324 -2.320 0.004 7.64 - HSO4- 6.298e-08 5.228e-08 -7.201 -7.282 -0.081 40.69 - CaHSO4+ 3.908e-09 3.244e-09 -8.408 -8.489 -0.081 (0) + HS- 0.000e+00 0.000e+00 -116.025 -116.110 -0.085 20.93 + H2S 0.000e+00 0.000e+00 -116.235 -116.231 0.004 37.18 + S-2 0.000e+00 0.000e+00 -121.584 -121.899 -0.315 (0) +S(6) 1.524e-02 + SO4-2 1.049e-02 5.063e-03 -1.979 -2.296 -0.316 15.64 + CaSO4 4.744e-03 4.790e-03 -2.324 -2.320 0.004 7.64 + HSO4- 6.302e-08 5.231e-08 -7.201 -7.281 -0.081 40.69 + CaHSO4+ 3.913e-09 3.248e-09 -8.408 -8.488 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(302 K, 1 atm) - Anhydrite -0.27 -4.58 -4.32 CaSO4 + Anhydrite -0.26 -4.58 -4.32 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.03 -38.14 -3.11 H2 + H2(g) -35.02 -38.13 -3.11 H2 H2O(g) -1.40 -0.00 1.40 H2O - H2S(g) -115.15 -123.13 -7.98 H2S - O2(g) -11.91 -14.83 -2.92 O2 - Sulfur -86.06 -81.27 4.79 S + H2S(g) -115.14 -123.12 -7.98 H2S + O2(g) -11.92 -14.84 -2.92 O2 + Sulfur -86.05 -81.26 4.79 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -545,18 +545,18 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 Elements Molality Moles - Ca 1.526e-02 1.471e-02 - S 1.526e-02 1.471e-02 + Ca 1.527e-02 1.472e-02 + S 1.527e-02 1.472e-02 ----------------------------Description of solution---------------------------- pH = 6.999 Charge balance - pe = 10.404 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 30 oC) = 2414 + pe = 10.405 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 30 oC) = 2415 Density (g/cm3) = 0.99770 Volume (L) = 0.96968 Activity of water = 1.000 - Ionic strength = 4.196e-02 + Ionic strength = 4.198e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 @@ -566,34 +566,34 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070713e+02 - Total O = 5.359450e+01 + Total O = 5.359456e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.781e-07 1.463e-07 -6.749 -6.835 -0.085 -3.73 + OH- 1.781e-07 1.464e-07 -6.749 -6.835 -0.085 -3.73 H+ 1.166e-07 1.003e-07 -6.933 -6.999 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09 -Ca 1.526e-02 - Ca+2 1.049e-02 5.158e-03 -1.979 -2.288 -0.308 -17.61 - CaSO4 4.766e-03 4.812e-03 -2.322 -2.318 0.004 7.68 - CaOH+ 1.028e-08 8.533e-09 -7.988 -8.069 -0.081 (0) - CaHSO4+ 4.117e-09 3.416e-09 -8.385 -8.466 -0.081 (0) -H(0) 2.085e-38 - H2 1.043e-38 1.053e-38 -37.982 -37.978 0.004 28.60 -O(0) 2.876e-15 - O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 30.77 +Ca 1.527e-02 + Ca+2 1.050e-02 5.160e-03 -1.979 -2.287 -0.308 -17.61 + CaSO4 4.770e-03 4.816e-03 -2.322 -2.317 0.004 7.68 + CaOH+ 1.029e-08 8.537e-09 -7.988 -8.069 -0.081 (0) + CaHSO4+ 4.120e-09 3.419e-09 -8.385 -8.466 -0.081 (0) +H(0) 2.082e-38 + H2 1.041e-38 1.051e-38 -37.983 -37.978 0.004 28.60 +O(0) 2.885e-15 + O2 1.442e-15 1.456e-15 -14.841 -14.837 0.004 30.77 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -115.512 -115.597 -0.085 20.97 - H2S 0.000e+00 0.000e+00 -115.720 -115.716 0.004 37.18 - S-2 0.000e+00 0.000e+00 -121.054 -121.370 -0.315 (0) -S(6) 1.526e-02 - SO4-2 1.049e-02 5.056e-03 -1.979 -2.296 -0.317 15.75 - CaSO4 4.766e-03 4.812e-03 -2.322 -2.318 0.004 7.68 - HSO4- 6.639e-08 5.509e-08 -7.178 -7.259 -0.081 40.74 - CaHSO4+ 4.117e-09 3.416e-09 -8.385 -8.466 -0.081 (0) + HS- 0.000e+00 0.000e+00 -115.514 -115.599 -0.085 20.97 + H2S 0.000e+00 0.000e+00 -115.723 -115.719 0.004 37.18 + S-2 0.000e+00 0.000e+00 -121.057 -121.372 -0.315 (0) +S(6) 1.527e-02 + SO4-2 1.050e-02 5.059e-03 -1.979 -2.296 -0.317 15.75 + CaSO4 4.770e-03 4.816e-03 -2.322 -2.317 0.004 7.68 + HSO4- 6.642e-08 5.511e-08 -7.178 -7.259 -0.081 40.74 + CaHSO4+ 4.120e-09 3.419e-09 -8.385 -8.466 -0.081 (0) ------------------------------Saturation indices------------------------------- @@ -603,7 +603,7 @@ S(6) 1.526e-02 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -34.87 -37.98 -3.11 H2 H2O(g) -1.38 -0.00 1.38 H2O - H2S(g) -114.61 -122.60 -7.98 H2S + H2S(g) -114.62 -122.60 -7.98 H2S O2(g) -11.91 -14.84 -2.93 O2 Sulfur -85.68 -80.91 4.77 S @@ -621,7 +621,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.24 -4.58 -4.34 1.000e+00 0 -1.000e+00 +Anhydrite -0.24 -4.58 -4.35 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ @@ -635,11 +635,11 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 pH = 6.986 Charge balance pe = 10.338 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 31 oC) = 2465 + Specific Conductance (uS/cm, 31 oC) = 2466 Density (g/cm3) = 0.99739 Volume (L) = 0.96998 Activity of water = 1.000 - Ionic strength = 4.198e-02 + Ionic strength = 4.199e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 @@ -649,7 +649,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070714e+02 - Total O = 5.359469e+01 + Total O = 5.359471e+01 ----------------------------Distribution of species---------------------------- @@ -660,29 +660,29 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 H+ 1.202e-07 1.033e-07 -6.920 -6.986 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.10 Ca 1.529e-02 - Ca+2 1.050e-02 5.153e-03 -1.979 -2.288 -0.309 -17.60 - CaSO4 4.792e-03 4.839e-03 -2.319 -2.315 0.004 7.71 - CaOH+ 9.972e-09 8.273e-09 -8.001 -8.082 -0.081 (0) - CaHSO4+ 4.335e-09 3.596e-09 -8.363 -8.444 -0.081 (0) -H(0) 2.979e-38 - H2 1.490e-38 1.504e-38 -37.827 -37.823 0.004 28.60 -O(0) 2.885e-15 - O2 1.442e-15 1.456e-15 -14.841 -14.837 0.004 30.84 + Ca+2 1.050e-02 5.154e-03 -1.979 -2.288 -0.309 -17.60 + CaSO4 4.794e-03 4.841e-03 -2.319 -2.315 0.004 7.71 + CaOH+ 9.975e-09 8.275e-09 -8.001 -8.082 -0.081 (0) + CaHSO4+ 4.337e-09 3.597e-09 -8.363 -8.444 -0.081 (0) +H(0) 2.977e-38 + H2 1.489e-38 1.503e-38 -37.827 -37.823 0.004 28.60 +O(0) 2.889e-15 + O2 1.444e-15 1.458e-15 -14.840 -14.836 0.004 30.84 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -115.005 -115.090 -0.085 21.00 - H2S 0.000e+00 0.000e+00 -115.212 -115.208 0.004 37.19 - S-2 0.000e+00 0.000e+00 -120.532 -120.848 -0.316 (0) + HS- 0.000e+00 0.000e+00 -115.006 -115.091 -0.085 21.00 + H2S 0.000e+00 0.000e+00 -115.214 -115.209 0.004 37.19 + S-2 0.000e+00 0.000e+00 -120.533 -120.849 -0.316 (0) S(6) 1.529e-02 - SO4-2 1.050e-02 5.052e-03 -1.979 -2.297 -0.318 15.85 - CaSO4 4.792e-03 4.839e-03 -2.319 -2.315 0.004 7.71 - HSO4- 6.997e-08 5.804e-08 -7.155 -7.236 -0.081 40.80 - CaHSO4+ 4.335e-09 3.596e-09 -8.363 -8.444 -0.081 (0) + SO4-2 1.050e-02 5.053e-03 -1.979 -2.296 -0.318 15.85 + CaSO4 4.794e-03 4.841e-03 -2.319 -2.315 0.004 7.71 + HSO4- 6.998e-08 5.805e-08 -7.155 -7.236 -0.081 40.80 + CaHSO4+ 4.337e-09 3.597e-09 -8.363 -8.444 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(304 K, 1 atm) - Anhydrite -0.24 -4.58 -4.34 CaSO4 + Anhydrite -0.24 -4.58 -4.35 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -34.71 -37.82 -3.11 H2 H2O(g) -1.35 -0.00 1.35 H2O @@ -704,7 +704,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.23 -4.59 -4.35 1.000e+00 0 -1.000e+00 +Anhydrite -0.23 -4.59 -4.36 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ @@ -717,7 +717,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- pH = 6.973 Charge balance - pe = 10.271 Adjusted to redox equilibrium + pe = 10.272 Adjusted to redox equilibrium Specific Conductance (uS/cm, 32 oC) = 2517 Density (g/cm3) = 0.99708 Volume (L) = 0.97029 @@ -730,9 +730,9 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 Temperature (deg C) = 32.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 20 Total H = 1.070715e+02 - Total O = 5.359486e+01 + Total O = 5.359485e+01 ----------------------------Distribution of species---------------------------- @@ -744,34 +744,34 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11 Ca 1.532e-02 Ca+2 1.050e-02 5.148e-03 -1.979 -2.288 -0.309 -17.59 - CaSO4 4.818e-03 4.864e-03 -2.317 -2.313 0.004 7.74 + CaSO4 4.817e-03 4.864e-03 -2.317 -2.313 0.004 7.74 CaOH+ 9.673e-09 8.021e-09 -8.014 -8.096 -0.081 (0) CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0) -H(0) 4.260e-38 - H2 2.130e-38 2.151e-38 -37.672 -37.667 0.004 28.60 -O(0) 2.874e-15 - O2 1.437e-15 1.451e-15 -14.842 -14.838 0.004 30.91 +H(0) 4.249e-38 + H2 2.125e-38 2.145e-38 -37.673 -37.669 0.004 28.60 +O(0) 2.889e-15 + O2 1.444e-15 1.459e-15 -14.840 -14.836 0.004 30.91 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -114.496 -114.582 -0.086 21.04 - H2S 0.000e+00 0.000e+00 -114.702 -114.698 0.004 37.19 - S-2 0.000e+00 0.000e+00 -120.007 -120.323 -0.316 (0) + HS- 0.000e+00 0.000e+00 -114.500 -114.586 -0.086 21.04 + H2S 0.000e+00 0.000e+00 -114.706 -114.702 0.004 37.19 + S-2 0.000e+00 0.000e+00 -120.011 -120.328 -0.316 (0) S(6) 1.532e-02 SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 15.94 - CaSO4 4.818e-03 4.864e-03 -2.317 -2.313 0.004 7.74 - HSO4- 7.372e-08 6.113e-08 -7.132 -7.214 -0.081 40.85 + CaSO4 4.817e-03 4.864e-03 -2.317 -2.313 0.004 7.74 + HSO4- 7.371e-08 6.113e-08 -7.132 -7.214 -0.081 40.85 CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(305 K, 1 atm) - Anhydrite -0.23 -4.59 -4.35 CaSO4 + Anhydrite -0.23 -4.59 -4.36 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.55 -37.67 -3.12 H2 H2O(g) -1.33 -0.00 1.33 H2O - H2S(g) -113.58 -121.55 -7.98 H2S + H2S(g) -113.58 -121.56 -7.98 H2S O2(g) -11.90 -14.84 -2.94 O2 - Sulfur -84.93 -80.21 4.72 S + Sulfur -84.94 -80.21 4.72 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -787,25 +787,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.22 -4.59 -4.36 1.000e+00 0 -1.000e+00 +Anhydrite -0.22 -4.59 -4.37 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.534e-02 1.480e-02 - S 1.534e-02 1.480e-02 + Ca 1.534e-02 1.479e-02 + S 1.534e-02 1.479e-02 ----------------------------Description of solution---------------------------- pH = 6.960 Charge balance - pe = 10.206 Adjusted to redox equilibrium + pe = 10.205 Adjusted to redox equilibrium Specific Conductance (uS/cm, 33 oC) = 2568 Density (g/cm3) = 0.99676 Volume (L) = 0.97061 Activity of water = 1.000 - Ionic strength = 4.201e-02 + Ionic strength = 4.199e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 @@ -815,7 +815,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070716e+02 - Total O = 5.359501e+01 + Total O = 5.359497e+01 ----------------------------Distribution of species---------------------------- @@ -823,38 +823,38 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.020e-07 1.658e-07 -6.695 -6.780 -0.086 -3.66 - H+ 1.276e-07 1.097e-07 -6.894 -6.960 -0.066 0.00 + H+ 1.277e-07 1.097e-07 -6.894 -6.960 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11 Ca 1.534e-02 - Ca+2 1.050e-02 5.143e-03 -1.979 -2.289 -0.310 -17.58 - CaSO4 4.841e-03 4.889e-03 -2.315 -2.311 0.004 7.77 - CaOH+ 9.384e-09 7.779e-09 -8.028 -8.109 -0.081 (0) - CaHSO4+ 4.801e-09 3.980e-09 -8.319 -8.400 -0.081 (0) -H(0) 6.049e-38 - H2 3.025e-38 3.054e-38 -37.519 -37.515 0.004 28.60 -O(0) 2.891e-15 - O2 1.446e-15 1.460e-15 -14.840 -14.836 0.004 30.97 + Ca+2 1.050e-02 5.142e-03 -1.979 -2.289 -0.310 -17.58 + CaSO4 4.839e-03 4.886e-03 -2.315 -2.311 0.004 7.77 + CaOH+ 9.381e-09 7.777e-09 -8.028 -8.109 -0.081 (0) + CaHSO4+ 4.799e-09 3.978e-09 -8.319 -8.400 -0.081 (0) +H(0) 6.070e-38 + H2 3.035e-38 3.065e-38 -37.518 -37.514 0.004 28.60 +O(0) 2.871e-15 + O2 1.436e-15 1.449e-15 -14.843 -14.839 0.004 30.97 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -113.998 -114.084 -0.086 21.07 - H2S 0.000e+00 0.000e+00 -114.203 -114.199 0.004 37.19 - S-2 0.000e+00 0.000e+00 -119.494 -119.811 -0.317 (0) + HS- 0.000e+00 0.000e+00 -113.993 -114.078 -0.086 21.07 + H2S 0.000e+00 0.000e+00 -114.197 -114.193 0.004 37.19 + S-2 0.000e+00 0.000e+00 -119.488 -119.805 -0.317 (0) S(6) 1.534e-02 - SO4-2 1.050e-02 5.042e-03 -1.979 -2.297 -0.319 16.03 - CaSO4 4.841e-03 4.889e-03 -2.315 -2.311 0.004 7.77 - HSO4- 7.765e-08 6.436e-08 -7.110 -7.191 -0.081 40.90 - CaHSO4+ 4.801e-09 3.980e-09 -8.319 -8.400 -0.081 (0) + SO4-2 1.050e-02 5.041e-03 -1.979 -2.298 -0.319 16.03 + CaSO4 4.839e-03 4.886e-03 -2.315 -2.311 0.004 7.77 + HSO4- 7.763e-08 6.435e-08 -7.110 -7.191 -0.081 40.90 + CaHSO4+ 4.799e-09 3.978e-09 -8.319 -8.400 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(306 K, 1 atm) - Anhydrite -0.22 -4.59 -4.36 CaSO4 + Anhydrite -0.22 -4.59 -4.37 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.40 -37.52 -3.12 H2 + H2(g) -34.40 -37.51 -3.12 H2 H2O(g) -1.30 -0.00 1.30 H2O - H2S(g) -113.07 -121.04 -7.97 H2S + H2S(g) -113.06 -121.04 -7.97 H2S O2(g) -11.89 -14.84 -2.95 O2 - Sulfur -84.57 -79.87 4.70 S + Sulfur -84.56 -79.86 4.70 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -877,28 +877,28 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 Elements Molality Moles - Ca 1.537e-02 1.482e-02 - S 1.537e-02 1.482e-02 + Ca 1.536e-02 1.481e-02 + S 1.536e-02 1.481e-02 ----------------------------Description of solution---------------------------- pH = 6.947 Charge balance pe = 10.140 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 34 oC) = 2620 - Density (g/cm3) = 0.99643 + Specific Conductance (uS/cm, 34 oC) = 2619 + Density (g/cm3) = 0.99642 Volume (L) = 0.97094 Activity of water = 1.000 - Ionic strength = 4.201e-02 + Ionic strength = 4.198e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 34.00 - Electrical balance (eq) = -1.208e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 17 Total H = 1.070717e+02 - Total O = 5.359514e+01 + Total O = 5.359508e+01 ----------------------------Distribution of species---------------------------- @@ -908,24 +908,24 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 OH- 2.104e-07 1.727e-07 -6.677 -6.763 -0.086 -3.64 H+ 1.315e-07 1.129e-07 -6.881 -6.947 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12 -Ca 1.537e-02 - Ca+2 1.050e-02 5.137e-03 -1.979 -2.289 -0.311 -17.58 - CaSO4 4.864e-03 4.911e-03 -2.313 -2.309 0.004 7.80 - CaOH+ 9.105e-09 7.545e-09 -8.041 -8.122 -0.082 (0) - CaHSO4+ 5.049e-09 4.184e-09 -8.297 -8.378 -0.082 (0) -H(0) 8.597e-38 - H2 4.298e-38 4.340e-38 -37.367 -37.362 0.004 28.60 -O(0) 2.890e-15 - O2 1.445e-15 1.459e-15 -14.840 -14.836 0.004 31.04 +Ca 1.536e-02 + Ca+2 1.050e-02 5.134e-03 -1.979 -2.290 -0.311 -17.58 + CaSO4 4.860e-03 4.907e-03 -2.313 -2.309 0.004 7.80 + CaOH+ 9.100e-09 7.541e-09 -8.041 -8.123 -0.082 (0) + CaHSO4+ 5.045e-09 4.181e-09 -8.297 -8.379 -0.082 (0) +H(0) 8.601e-38 + H2 4.301e-38 4.342e-38 -37.366 -37.362 0.004 28.60 +O(0) 2.887e-15 + O2 1.443e-15 1.457e-15 -14.841 -14.836 0.004 31.04 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -113.499 -113.585 -0.086 21.10 - H2S 0.000e+00 0.000e+00 -113.702 -113.698 0.004 37.20 - S-2 0.000e+00 0.000e+00 -118.978 -119.296 -0.318 (0) -S(6) 1.537e-02 - SO4-2 1.050e-02 5.036e-03 -1.979 -2.298 -0.319 16.12 - CaSO4 4.864e-03 4.911e-03 -2.313 -2.309 0.004 7.80 - HSO4- 8.176e-08 6.775e-08 -7.087 -7.169 -0.082 40.95 - CaHSO4+ 5.049e-09 4.184e-09 -8.297 -8.378 -0.082 (0) + HS- 0.000e+00 0.000e+00 -113.498 -113.584 -0.086 21.10 + H2S 0.000e+00 0.000e+00 -113.701 -113.697 0.004 37.20 + S-2 0.000e+00 0.000e+00 -118.978 -119.295 -0.317 (0) +S(6) 1.536e-02 + SO4-2 1.050e-02 5.034e-03 -1.979 -2.298 -0.319 16.12 + CaSO4 4.860e-03 4.907e-03 -2.313 -2.309 0.004 7.80 + HSO4- 8.173e-08 6.773e-08 -7.088 -7.169 -0.082 40.95 + CaHSO4+ 5.045e-09 4.181e-09 -8.297 -8.379 -0.082 (0) ------------------------------Saturation indices------------------------------- @@ -936,7 +936,7 @@ S(6) 1.537e-02 H2(g) -34.24 -37.36 -3.12 H2 H2O(g) -1.28 -0.00 1.28 H2O H2S(g) -112.56 -120.53 -7.97 H2S - O2(g) -11.88 -14.84 -2.95 O2 + O2(g) -11.89 -14.84 -2.95 O2 Sulfur -84.20 -79.52 4.68 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -960,55 +960,55 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 Elements Molality Moles - Ca 1.539e-02 1.484e-02 - S 1.539e-02 1.484e-02 + Ca 1.537e-02 1.482e-02 + S 1.537e-02 1.482e-02 ----------------------------Description of solution---------------------------- pH = 6.935 Charge balance - pe = 10.074 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 35 oC) = 2672 - Density (g/cm3) = 0.99609 + pe = 10.075 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 35 oC) = 2670 + Density (g/cm3) = 0.99608 Volume (L) = 0.97127 Activity of water = 1.000 - Ionic strength = 4.200e-02 + Ionic strength = 4.197e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 35.00 - Electrical balance (eq) = -1.206e-09 + Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 - Total H = 1.070718e+02 - Total O = 5.359525e+01 + Total H = 1.070717e+02 + Total O = 5.359517e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.192e-07 1.798e-07 -6.659 -6.745 -0.086 -3.62 + OH- 2.191e-07 1.798e-07 -6.659 -6.745 -0.086 -3.62 H+ 1.354e-07 1.163e-07 -6.868 -6.935 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12 -Ca 1.539e-02 - Ca+2 1.050e-02 5.130e-03 -1.979 -2.290 -0.311 -17.57 - CaSO4 4.885e-03 4.932e-03 -2.311 -2.307 0.004 7.83 - CaOH+ 8.836e-09 7.319e-09 -8.054 -8.136 -0.082 (0) - CaHSO4+ 5.308e-09 4.397e-09 -8.275 -8.357 -0.082 (0) -H(0) 1.221e-37 - H2 6.107e-38 6.167e-38 -37.214 -37.210 0.004 28.60 -O(0) 2.876e-15 - O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.10 +Ca 1.537e-02 + Ca+2 1.049e-02 5.126e-03 -1.979 -2.290 -0.311 -17.57 + CaSO4 4.879e-03 4.927e-03 -2.312 -2.307 0.004 7.83 + CaOH+ 8.829e-09 7.314e-09 -8.054 -8.136 -0.082 (0) + CaHSO4+ 5.302e-09 4.392e-09 -8.276 -8.357 -0.082 (0) +H(0) 1.220e-37 + H2 6.100e-38 6.160e-38 -37.215 -37.210 0.004 28.60 +O(0) 2.883e-15 + O2 1.442e-15 1.456e-15 -14.841 -14.837 0.004 31.10 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.999 -113.085 -0.086 21.12 - H2S 0.000e+00 0.000e+00 -113.201 -113.196 0.004 37.20 - S-2 0.000e+00 0.000e+00 -118.463 -118.781 -0.318 (0) -S(6) 1.539e-02 - SO4-2 1.050e-02 5.029e-03 -1.979 -2.299 -0.320 16.20 - CaSO4 4.885e-03 4.932e-03 -2.311 -2.307 0.004 7.83 - HSO4- 8.607e-08 7.130e-08 -7.065 -7.147 -0.082 40.99 - CaHSO4+ 5.308e-09 4.397e-09 -8.275 -8.357 -0.082 (0) + HS- 0.000e+00 0.000e+00 -113.001 -113.088 -0.086 21.12 + H2S 0.000e+00 0.000e+00 -113.203 -113.199 0.004 37.20 + S-2 0.000e+00 0.000e+00 -118.465 -118.783 -0.318 (0) +S(6) 1.537e-02 + SO4-2 1.049e-02 5.026e-03 -1.979 -2.299 -0.320 16.20 + CaSO4 4.879e-03 4.927e-03 -2.312 -2.307 0.004 7.83 + HSO4- 8.602e-08 7.127e-08 -7.065 -7.147 -0.082 40.99 + CaHSO4+ 5.302e-09 4.392e-09 -8.276 -8.357 -0.082 (0) ------------------------------Saturation indices------------------------------- @@ -1020,7 +1020,7 @@ S(6) 1.539e-02 H2O(g) -1.26 -0.00 1.26 H2O H2S(g) -112.05 -120.02 -7.97 H2S O2(g) -11.88 -14.84 -2.96 O2 - Sulfur -83.83 -79.18 4.66 S + Sulfur -83.84 -79.18 4.66 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1037,61 +1037,61 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.19 -4.59 -4.40 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.540e-02 1.485e-02 - S 1.540e-02 1.485e-02 + Ca 1.538e-02 1.484e-02 + S 1.538e-02 1.484e-02 ----------------------------Description of solution---------------------------- pH = 6.922 Charge balance pe = 10.010 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 36 oC) = 2723 + Specific Conductance (uS/cm, 36 oC) = 2720 Density (g/cm3) = 0.99574 - Volume (L) = 0.97162 + Volume (L) = 0.97161 Activity of water = 1.000 - Ionic strength = 4.199e-02 + Ionic strength = 4.194e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 36.00 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070719e+02 - Total O = 5.359535e+01 + Iterations = 16 + Total H = 1.070718e+02 + Total O = 5.359524e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.282e-07 1.871e-07 -6.642 -6.728 -0.086 -3.60 - H+ 1.394e-07 1.196e-07 -6.856 -6.922 -0.066 0.00 + OH- 2.281e-07 1.871e-07 -6.642 -6.728 -0.086 -3.60 + H+ 1.394e-07 1.197e-07 -6.856 -6.922 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.13 -Ca 1.540e-02 - Ca+2 1.050e-02 5.122e-03 -1.979 -2.291 -0.312 -17.57 - CaSO4 4.905e-03 4.952e-03 -2.309 -2.305 0.004 7.86 - CaOH+ 8.576e-09 7.102e-09 -8.067 -8.149 -0.082 (0) - CaHSO4+ 5.578e-09 4.619e-09 -8.254 -8.335 -0.082 (0) -H(0) 1.726e-37 - H2 8.630e-38 8.714e-38 -37.064 -37.060 0.004 28.60 -O(0) 2.882e-15 - O2 1.441e-15 1.455e-15 -14.841 -14.837 0.004 31.16 +Ca 1.538e-02 + Ca+2 1.049e-02 5.118e-03 -1.979 -2.291 -0.312 -17.57 + CaSO4 4.897e-03 4.945e-03 -2.310 -2.306 0.004 7.86 + CaOH+ 8.567e-09 7.095e-09 -8.067 -8.149 -0.082 (0) + CaHSO4+ 5.570e-09 4.613e-09 -8.254 -8.336 -0.082 (0) +H(0) 1.723e-37 + H2 8.616e-38 8.700e-38 -37.065 -37.060 0.004 28.60 +O(0) 2.891e-15 + O2 1.446e-15 1.460e-15 -14.840 -14.836 0.004 31.16 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.509 -112.595 -0.086 21.15 - H2S 0.000e+00 0.000e+00 -112.708 -112.704 0.004 37.20 - S-2 0.000e+00 0.000e+00 -117.956 -118.275 -0.319 (0) -S(6) 1.540e-02 - SO4-2 1.050e-02 5.021e-03 -1.979 -2.299 -0.320 16.27 - CaSO4 4.905e-03 4.952e-03 -2.309 -2.305 0.004 7.86 - HSO4- 9.058e-08 7.501e-08 -7.043 -7.125 -0.082 41.04 - CaHSO4+ 5.578e-09 4.619e-09 -8.254 -8.335 -0.082 (0) + HS- 0.000e+00 0.000e+00 -112.512 -112.598 -0.086 21.15 + H2S 0.000e+00 0.000e+00 -112.711 -112.707 0.004 37.20 + S-2 0.000e+00 0.000e+00 -117.960 -118.278 -0.318 (0) +S(6) 1.538e-02 + SO4-2 1.049e-02 5.018e-03 -1.979 -2.300 -0.320 16.27 + CaSO4 4.897e-03 4.945e-03 -2.310 -2.306 0.004 7.86 + HSO4- 9.052e-08 7.497e-08 -7.043 -7.125 -0.082 41.04 + CaHSO4+ 5.570e-09 4.613e-09 -8.254 -8.336 -0.082 (0) ------------------------------Saturation indices------------------------------- @@ -1103,7 +1103,7 @@ S(6) 1.540e-02 H2O(g) -1.23 -0.00 1.23 H2O H2S(g) -111.55 -119.52 -7.97 H2S O2(g) -11.87 -14.84 -2.96 O2 - Sulfur -83.47 -78.84 4.63 S + Sulfur -83.48 -78.84 4.63 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1119,25 +1119,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.18 -4.59 -4.41 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.18 -4.59 -4.42 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.541e-02 1.487e-02 - S 1.541e-02 1.487e-02 + Ca 1.539e-02 1.485e-02 + S 1.539e-02 1.485e-02 ----------------------------Description of solution---------------------------- pH = 6.910 Charge balance pe = 9.945 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 37 oC) = 2774 + Specific Conductance (uS/cm, 37 oC) = 2771 Density (g/cm3) = 0.99538 - Volume (L) = 0.97197 + Volume (L) = 0.97196 Activity of water = 1.000 - Ionic strength = 4.197e-02 + Ionic strength = 4.191e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 @@ -1145,42 +1145,42 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 Temperature (deg C) = 37.00 Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070719e+02 - Total O = 5.359542e+01 + Iterations = 20 + Total H = 1.070718e+02 + Total O = 5.359529e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.375e-07 1.947e-07 -6.624 -6.711 -0.086 -3.59 + OH- 2.374e-07 1.947e-07 -6.624 -6.711 -0.086 -3.59 H+ 1.434e-07 1.231e-07 -6.843 -6.910 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14 -Ca 1.541e-02 - Ca+2 1.049e-02 5.114e-03 -1.979 -2.291 -0.312 -17.57 - CaSO4 4.923e-03 4.971e-03 -2.308 -2.304 0.004 7.88 - CaOH+ 8.325e-09 6.892e-09 -8.080 -8.162 -0.082 (0) - CaHSO4+ 5.859e-09 4.850e-09 -8.232 -8.314 -0.082 (0) -H(0) 2.437e-37 - H2 1.218e-37 1.230e-37 -36.914 -36.910 0.004 28.60 -O(0) 2.879e-15 - O2 1.440e-15 1.454e-15 -14.842 -14.838 0.004 31.22 +Ca 1.539e-02 + Ca+2 1.048e-02 5.109e-03 -1.980 -2.292 -0.312 -17.57 + CaSO4 4.914e-03 4.961e-03 -2.309 -2.304 0.004 7.88 + CaOH+ 8.315e-09 6.884e-09 -8.080 -8.162 -0.082 (0) + CaHSO4+ 5.848e-09 4.842e-09 -8.233 -8.315 -0.082 (0) +H(0) 2.438e-37 + H2 1.219e-37 1.231e-37 -36.914 -36.910 0.004 28.60 +O(0) 2.876e-15 + O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.22 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.019 -112.105 -0.086 21.17 - H2S 0.000e+00 0.000e+00 -112.216 -112.212 0.004 37.20 - S-2 0.000e+00 0.000e+00 -117.451 -117.770 -0.319 (0) -S(6) 1.541e-02 - SO4-2 1.049e-02 5.013e-03 -1.979 -2.300 -0.321 16.34 - CaSO4 4.923e-03 4.971e-03 -2.308 -2.304 0.004 7.88 - HSO4- 9.530e-08 7.889e-08 -7.021 -7.103 -0.082 41.08 - CaHSO4+ 5.859e-09 4.850e-09 -8.232 -8.314 -0.082 (0) + HS- 0.000e+00 0.000e+00 -112.018 -112.104 -0.086 21.17 + H2S 0.000e+00 0.000e+00 -112.216 -112.211 0.004 37.20 + S-2 0.000e+00 0.000e+00 -117.450 -117.769 -0.319 (0) +S(6) 1.539e-02 + SO4-2 1.048e-02 5.009e-03 -1.980 -2.300 -0.321 16.34 + CaSO4 4.914e-03 4.961e-03 -2.309 -2.304 0.004 7.88 + HSO4- 9.522e-08 7.883e-08 -7.021 -7.103 -0.082 41.08 + CaHSO4+ 5.848e-09 4.842e-09 -8.233 -8.315 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(310 K, 1 atm) - Anhydrite -0.18 -4.59 -4.41 CaSO4 + Anhydrite -0.18 -4.59 -4.42 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.79 -36.91 -3.12 H2 H2O(g) -1.21 -0.00 1.21 H2O @@ -1202,70 +1202,70 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.17 -4.59 -4.42 1.000e+00 0 -1.000e+00 +Anhydrite -0.17 -4.59 -4.43 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.543e-02 1.488e-02 - S 1.543e-02 1.488e-02 + Ca 1.540e-02 1.485e-02 + S 1.540e-02 1.485e-02 ----------------------------Description of solution---------------------------- pH = 6.898 Charge balance pe = 9.881 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 38 oC) = 2826 + Specific Conductance (uS/cm, 38 oC) = 2822 Density (g/cm3) = 0.99502 Volume (L) = 0.97232 Activity of water = 1.000 - Ionic strength = 4.194e-02 + Ionic strength = 4.188e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 38.00 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.070719e+02 - Total O = 5.359548e+01 + Iterations = 19 + Total H = 1.070718e+02 + Total O = 5.359533e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.471e-07 2.025e-07 -6.607 -6.694 -0.086 -3.58 + OH- 2.470e-07 2.024e-07 -6.607 -6.694 -0.086 -3.58 H+ 1.475e-07 1.266e-07 -6.831 -6.898 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14 -Ca 1.543e-02 - Ca+2 1.049e-02 5.105e-03 -1.979 -2.292 -0.313 -17.57 - CaSO4 4.940e-03 4.988e-03 -2.306 -2.302 0.004 7.91 - CaOH+ 8.083e-09 6.689e-09 -8.092 -8.175 -0.082 (0) - CaHSO4+ 6.152e-09 5.091e-09 -8.211 -8.293 -0.082 (0) -H(0) 3.441e-37 - H2 1.720e-37 1.737e-37 -36.764 -36.760 0.004 28.59 -O(0) 2.864e-15 - O2 1.432e-15 1.446e-15 -14.844 -14.840 0.004 31.28 +Ca 1.540e-02 + Ca+2 1.047e-02 5.099e-03 -1.980 -2.293 -0.312 -17.57 + CaSO4 4.929e-03 4.977e-03 -2.307 -2.303 0.004 7.91 + CaOH+ 8.072e-09 6.681e-09 -8.093 -8.175 -0.082 (0) + CaHSO4+ 6.139e-09 5.081e-09 -8.212 -8.294 -0.082 (0) +H(0) 3.442e-37 + H2 1.721e-37 1.737e-37 -36.764 -36.760 0.004 28.59 +O(0) 2.863e-15 + O2 1.431e-15 1.445e-15 -14.844 -14.840 0.004 31.28 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.528 -111.614 -0.086 21.19 + HS- 0.000e+00 0.000e+00 -111.528 -111.615 -0.086 21.19 H2S 0.000e+00 0.000e+00 -111.724 -111.720 0.004 37.21 - S-2 0.000e+00 0.000e+00 -116.945 -117.264 -0.320 (0) -S(6) 1.543e-02 - SO4-2 1.049e-02 5.005e-03 -1.979 -2.301 -0.321 16.41 - CaSO4 4.940e-03 4.988e-03 -2.306 -2.302 0.004 7.91 - HSO4- 1.002e-07 8.295e-08 -6.999 -7.081 -0.082 41.12 - CaHSO4+ 6.152e-09 5.091e-09 -8.211 -8.293 -0.082 (0) + S-2 0.000e+00 0.000e+00 -116.945 -117.264 -0.319 (0) +S(6) 1.540e-02 + SO4-2 1.047e-02 4.999e-03 -1.980 -2.301 -0.321 16.41 + CaSO4 4.929e-03 4.977e-03 -2.307 -2.303 0.004 7.91 + HSO4- 1.001e-07 8.288e-08 -6.999 -7.082 -0.082 41.12 + CaHSO4+ 6.139e-09 5.081e-09 -8.212 -8.294 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(311 K, 1 atm) - Anhydrite -0.17 -4.59 -4.42 CaSO4 + Anhydrite -0.17 -4.59 -4.43 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.64 -36.76 -3.13 H2 + H2(g) -33.63 -36.76 -3.13 H2 H2O(g) -1.18 -0.00 1.18 H2O H2S(g) -110.55 -118.51 -7.97 H2S O2(g) -11.87 -14.84 -2.97 O2 @@ -1285,74 +1285,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.16 -4.59 -4.43 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.16 -4.60 -4.44 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.543e-02 1.488e-02 - S 1.543e-02 1.488e-02 + Ca 1.540e-02 1.486e-02 + S 1.540e-02 1.486e-02 ----------------------------Description of solution---------------------------- - pH = 6.886 Charge balance - pe = 9.847 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 39 oC) = 2877 - Density (g/cm3) = 0.99465 + pH = 6.885 Charge balance + pe = 9.850 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 39 oC) = 2872 + Density (g/cm3) = 0.99464 Volume (L) = 0.97269 Activity of water = 1.000 - Ionic strength = 4.191e-02 + Ionic strength = 4.184e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 39.00 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 - Total H = 1.070720e+02 - Total O = 5.359552e+01 + Total H = 1.070719e+02 + Total O = 5.359535e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.570e-07 2.105e-07 -6.590 -6.677 -0.087 -3.56 - H+ 1.517e-07 1.301e-07 -6.819 -6.886 -0.067 0.00 + OH- 2.569e-07 2.105e-07 -6.590 -6.677 -0.087 -3.56 + H+ 1.517e-07 1.302e-07 -6.819 -6.885 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.15 -Ca 1.543e-02 - Ca+2 1.048e-02 5.095e-03 -1.980 -2.293 -0.313 -17.57 - CaSO4 4.955e-03 5.003e-03 -2.305 -2.301 0.004 7.94 - CaOH+ 7.850e-09 6.494e-09 -8.105 -8.187 -0.082 (0) - CaHSO4+ 6.456e-09 5.341e-09 -8.190 -8.272 -0.082 (0) -H(0) 4.206e-37 - H2 2.103e-37 2.123e-37 -36.677 -36.673 0.004 28.59 -O(0) 3.783e-15 - O2 1.892e-15 1.910e-15 -14.723 -14.719 0.004 31.34 +Ca 1.540e-02 + Ca+2 1.046e-02 5.089e-03 -1.981 -2.293 -0.313 -17.57 + CaSO4 4.943e-03 4.991e-03 -2.306 -2.302 0.004 7.94 + CaOH+ 7.837e-09 6.484e-09 -8.106 -8.188 -0.082 (0) + CaHSO4+ 6.441e-09 5.329e-09 -8.191 -8.273 -0.082 (0) +H(0) 4.149e-37 + H2 2.074e-37 2.094e-37 -36.683 -36.679 0.004 28.59 +O(0) 3.889e-15 + O2 1.945e-15 1.963e-15 -14.711 -14.707 0.004 31.34 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.287 -111.374 -0.087 21.21 - H2S 0.000e+00 0.000e+00 -111.481 -111.477 0.004 37.21 - S-2 0.000e+00 0.000e+00 -116.688 -117.008 -0.320 (0) -S(6) 1.543e-02 - SO4-2 1.048e-02 4.995e-03 -1.980 -2.301 -0.322 16.47 - CaSO4 4.955e-03 5.003e-03 -2.305 -2.301 0.004 7.94 - HSO4- 1.054e-07 8.720e-08 -6.977 -7.060 -0.082 41.15 - CaHSO4+ 6.456e-09 5.341e-09 -8.190 -8.272 -0.082 (0) + HS- 0.000e+00 0.000e+00 -111.312 -111.398 -0.087 21.21 + H2S 0.000e+00 0.000e+00 -111.505 -111.501 0.004 37.21 + S-2 0.000e+00 0.000e+00 -116.713 -117.033 -0.320 (0) +S(6) 1.540e-02 + SO4-2 1.046e-02 4.989e-03 -1.981 -2.302 -0.321 16.47 + CaSO4 4.943e-03 4.991e-03 -2.306 -2.302 0.004 7.94 + HSO4- 1.053e-07 8.711e-08 -6.978 -7.060 -0.082 41.15 + CaHSO4+ 6.441e-09 5.329e-09 -8.191 -8.273 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(312 K, 1 atm) - Anhydrite -0.16 -4.59 -4.43 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.55 -36.67 -3.13 H2 + Anhydrite -0.16 -4.60 -4.44 CaSO4 + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -33.55 -36.68 -3.13 H2 H2O(g) -1.16 -0.00 1.16 H2O - H2S(g) -110.30 -118.26 -7.96 H2S - O2(g) -11.74 -14.72 -2.98 O2 - Sulfur -82.58 -78.01 4.57 S + H2S(g) -110.32 -118.28 -7.96 H2S + O2(g) -11.73 -14.71 -2.98 O2 + Sulfur -82.60 -78.03 4.57 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1375,18 +1375,18 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 Elements Molality Moles - Ca 1.544e-02 1.489e-02 - S 1.544e-02 1.489e-02 + Ca 1.540e-02 1.486e-02 + S 1.540e-02 1.486e-02 ----------------------------Description of solution---------------------------- pH = 6.874 Charge balance - pe = 9.754 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 40 oC) = 2928 - Density (g/cm3) = 0.99427 + pe = 9.761 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 40 oC) = 2923 + Density (g/cm3) = 0.99426 Volume (L) = 0.97306 Activity of water = 1.000 - Ionic strength = 4.187e-02 + Ionic strength = 4.179e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 @@ -1394,36 +1394,36 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 Temperature (deg C) = 40.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070720e+02 - Total O = 5.359555e+01 + Iterations = 18 + Total H = 1.070719e+02 + Total O = 5.359535e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.671e-07 2.188e-07 -6.573 -6.660 -0.087 -3.55 - H+ 1.559e-07 1.338e-07 -6.807 -6.874 -0.067 0.00 + OH- 2.670e-07 2.187e-07 -6.573 -6.660 -0.087 -3.55 + H+ 1.560e-07 1.338e-07 -6.807 -6.874 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16 -Ca 1.544e-02 - Ca+2 1.047e-02 5.085e-03 -1.980 -2.294 -0.314 -17.57 - CaSO4 4.969e-03 5.017e-03 -2.304 -2.300 0.004 7.96 - CaOH+ 7.624e-09 6.306e-09 -8.118 -8.200 -0.082 (0) - CaHSO4+ 6.773e-09 5.602e-09 -8.169 -8.252 -0.082 (0) -H(0) 6.762e-37 - H2 3.381e-37 3.414e-37 -36.471 -36.467 0.004 28.59 -O(0) 2.877e-15 - O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 31.40 +Ca 1.540e-02 + Ca+2 1.045e-02 5.078e-03 -1.981 -2.294 -0.313 -17.57 + CaSO4 4.956e-03 5.004e-03 -2.305 -2.301 0.004 7.96 + CaOH+ 7.610e-09 6.295e-09 -8.119 -8.201 -0.082 (0) + CaHSO4+ 6.755e-09 5.587e-09 -8.170 -8.253 -0.082 (0) +H(0) 6.542e-37 + H2 3.271e-37 3.302e-37 -36.485 -36.481 0.004 28.59 +O(0) 3.075e-15 + O2 1.537e-15 1.552e-15 -14.813 -14.809 0.004 31.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.570 -110.657 -0.087 21.23 - H2S 0.000e+00 0.000e+00 -110.762 -110.758 0.004 37.21 - S-2 0.000e+00 0.000e+00 -115.956 -116.276 -0.320 (0) -S(6) 1.544e-02 - SO4-2 1.047e-02 4.985e-03 -1.980 -2.302 -0.322 16.53 - CaSO4 4.969e-03 5.017e-03 -2.304 -2.300 0.004 7.96 - HSO4- 1.108e-07 9.163e-08 -6.956 -7.038 -0.082 41.19 - CaHSO4+ 6.773e-09 5.602e-09 -8.169 -8.252 -0.082 (0) + HS- 0.000e+00 0.000e+00 -110.628 -110.715 -0.087 21.23 + H2S 0.000e+00 0.000e+00 -110.820 -110.816 0.004 37.21 + S-2 0.000e+00 0.000e+00 -116.014 -116.334 -0.320 (0) +S(6) 1.540e-02 + SO4-2 1.045e-02 4.978e-03 -1.981 -2.303 -0.322 16.53 + CaSO4 4.956e-03 5.004e-03 -2.305 -2.301 0.004 7.96 + HSO4- 1.106e-07 9.153e-08 -6.956 -7.038 -0.082 41.19 + CaHSO4+ 6.755e-09 5.587e-09 -8.170 -8.253 -0.082 (0) ------------------------------Saturation indices------------------------------- @@ -1431,11 +1431,11 @@ S(6) 1.544e-02 Anhydrite -0.15 -4.60 -4.45 CaSO4 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.34 -36.47 -3.13 H2 + H2(g) -33.35 -36.48 -3.13 H2 H2O(g) -1.14 -0.00 1.14 H2O - H2S(g) -109.57 -117.53 -7.96 H2S - O2(g) -11.85 -14.84 -2.98 O2 - Sulfur -82.05 -77.50 4.55 S + H2S(g) -109.63 -117.59 -7.96 H2S + O2(g) -11.82 -14.81 -2.98 O2 + Sulfur -82.09 -77.55 4.55 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1458,55 +1458,55 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 Elements Molality Moles - Ca 1.544e-02 1.489e-02 - S 1.544e-02 1.489e-02 + Ca 1.540e-02 1.485e-02 + S 1.540e-02 1.485e-02 ----------------------------Description of solution---------------------------- pH = 6.862 Charge balance pe = 9.691 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 41 oC) = 2978 + Specific Conductance (uS/cm, 41 oC) = 2973 Density (g/cm3) = 0.99388 Volume (L) = 0.97344 Activity of water = 1.000 - Ionic strength = 4.182e-02 + Ionic strength = 4.174e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 41.00 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 - Total H = 1.070720e+02 - Total O = 5.359556e+01 + Total H = 1.070719e+02 + Total O = 5.359534e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.776e-07 2.273e-07 -6.557 -6.643 -0.087 -3.55 - H+ 1.603e-07 1.374e-07 -6.795 -6.862 -0.067 0.00 + OH- 2.775e-07 2.273e-07 -6.557 -6.643 -0.087 -3.55 + H+ 1.603e-07 1.375e-07 -6.795 -6.862 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16 -Ca 1.544e-02 - Ca+2 1.046e-02 5.074e-03 -1.981 -2.295 -0.314 -17.57 - CaSO4 4.982e-03 5.030e-03 -2.303 -2.298 0.004 7.99 - CaOH+ 7.407e-09 6.124e-09 -8.130 -8.213 -0.083 (0) - CaHSO4+ 7.102e-09 5.872e-09 -8.149 -8.231 -0.083 (0) -H(0) 9.446e-37 - H2 4.723e-37 4.769e-37 -36.326 -36.322 0.004 28.59 -O(0) 2.886e-15 - O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 31.46 +Ca 1.540e-02 + Ca+2 1.043e-02 5.066e-03 -1.982 -2.295 -0.314 -17.57 + CaSO4 4.967e-03 5.015e-03 -2.304 -2.300 0.004 7.99 + CaOH+ 7.392e-09 6.113e-09 -8.131 -8.214 -0.083 (0) + CaHSO4+ 7.081e-09 5.856e-09 -8.150 -8.232 -0.083 (0) +H(0) 9.473e-37 + H2 4.736e-37 4.782e-37 -36.325 -36.320 0.004 28.59 +O(0) 2.870e-15 + O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 31.46 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.096 -110.183 -0.087 21.25 - H2S 0.000e+00 0.000e+00 -110.286 -110.282 0.004 37.22 - S-2 0.000e+00 0.000e+00 -115.467 -115.788 -0.321 (0) -S(6) 1.544e-02 - SO4-2 1.046e-02 4.975e-03 -1.981 -2.303 -0.323 16.58 - CaSO4 4.982e-03 5.030e-03 -2.303 -2.298 0.004 7.99 - HSO4- 1.164e-07 9.626e-08 -6.934 -7.017 -0.083 41.22 - CaHSO4+ 7.102e-09 5.872e-09 -8.149 -8.231 -0.083 (0) + HS- 0.000e+00 0.000e+00 -110.092 -110.179 -0.087 21.25 + H2S 0.000e+00 0.000e+00 -110.281 -110.277 0.004 37.22 + S-2 0.000e+00 0.000e+00 -115.463 -115.783 -0.321 (0) +S(6) 1.540e-02 + SO4-2 1.043e-02 4.967e-03 -1.982 -2.304 -0.322 16.58 + CaSO4 4.967e-03 5.015e-03 -2.304 -2.300 0.004 7.99 + HSO4- 1.163e-07 9.614e-08 -6.935 -7.017 -0.083 41.22 + CaHSO4+ 7.081e-09 5.856e-09 -8.150 -8.232 -0.083 (0) ------------------------------Saturation indices------------------------------- @@ -1516,9 +1516,9 @@ S(6) 1.544e-02 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -33.19 -36.32 -3.13 H2 H2O(g) -1.12 -0.00 1.12 H2O - H2S(g) -109.09 -117.05 -7.96 H2S + H2S(g) -109.08 -117.04 -7.96 H2S O2(g) -11.85 -14.84 -2.99 O2 - Sulfur -81.70 -77.18 4.53 S + Sulfur -81.70 -77.17 4.53 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1534,68 +1534,68 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.13 -4.60 -4.47 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.13 -4.60 -4.48 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.544e-02 1.489e-02 - S 1.544e-02 1.489e-02 + Ca 1.540e-02 1.485e-02 + S 1.540e-02 1.485e-02 ----------------------------Description of solution---------------------------- pH = 6.850 Charge balance pe = 9.628 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 42 oC) = 3029 + Specific Conductance (uS/cm, 42 oC) = 3023 Density (g/cm3) = 0.99348 - Volume (L) = 0.97383 + Volume (L) = 0.97382 Activity of water = 1.000 - Ionic strength = 4.177e-02 + Ionic strength = 4.168e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 42.00 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070720e+02 - Total O = 5.359555e+01 + Iterations = 18 + Total H = 1.070718e+02 + Total O = 5.359532e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.884e-07 2.361e-07 -6.540 -6.627 -0.087 -3.54 - H+ 1.646e-07 1.412e-07 -6.783 -6.850 -0.067 0.00 + OH- 2.883e-07 2.360e-07 -6.540 -6.627 -0.087 -3.54 + H+ 1.647e-07 1.412e-07 -6.783 -6.850 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.17 -Ca 1.544e-02 - Ca+2 1.044e-02 5.063e-03 -1.981 -2.296 -0.314 -17.57 - CaSO4 4.993e-03 5.042e-03 -2.302 -2.297 0.004 8.01 - CaHSO4+ 7.443e-09 6.153e-09 -8.128 -8.211 -0.083 (0) - CaOH+ 7.197e-09 5.949e-09 -8.143 -8.226 -0.083 (0) -H(0) 1.323e-36 - H2 6.613e-37 6.677e-37 -36.180 -36.175 0.004 28.59 -O(0) 2.869e-15 - O2 1.434e-15 1.448e-15 -14.843 -14.839 0.004 31.51 +Ca 1.540e-02 + Ca+2 1.042e-02 5.054e-03 -1.982 -2.296 -0.314 -17.57 + CaSO4 4.977e-03 5.025e-03 -2.303 -2.299 0.004 8.01 + CaHSO4+ 7.420e-09 6.135e-09 -8.130 -8.212 -0.083 (0) + CaOH+ 7.181e-09 5.937e-09 -8.144 -8.226 -0.083 (0) +H(0) 1.321e-36 + H2 6.604e-37 6.667e-37 -36.180 -36.176 0.004 28.59 +O(0) 2.877e-15 + O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.51 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.618 -109.705 -0.087 21.27 - H2S 0.000e+00 0.000e+00 -109.805 -109.801 0.004 37.22 - S-2 0.000e+00 0.000e+00 -114.973 -115.294 -0.321 (0) -S(6) 1.544e-02 - SO4-2 1.044e-02 4.964e-03 -1.981 -2.304 -0.323 16.63 - CaSO4 4.993e-03 5.042e-03 -2.302 -2.297 0.004 8.01 - HSO4- 1.223e-07 1.011e-07 -6.913 -6.995 -0.083 41.26 - CaHSO4+ 7.443e-09 6.153e-09 -8.128 -8.211 -0.083 (0) + HS- 0.000e+00 0.000e+00 -109.621 -109.708 -0.087 21.26 + H2S 0.000e+00 0.000e+00 -109.808 -109.804 0.004 37.22 + S-2 0.000e+00 0.000e+00 -114.976 -115.298 -0.321 (0) +S(6) 1.540e-02 + SO4-2 1.042e-02 4.956e-03 -1.982 -2.305 -0.323 16.63 + CaSO4 4.977e-03 5.025e-03 -2.303 -2.299 0.004 8.01 + HSO4- 1.221e-07 1.010e-07 -6.913 -6.996 -0.083 41.26 + CaHSO4+ 7.420e-09 6.135e-09 -8.130 -8.212 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(315 K, 1 atm) - Anhydrite -0.13 -4.60 -4.47 CaSO4 + Anhydrite -0.13 -4.60 -4.48 CaSO4 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -33.05 -36.18 -3.13 H2 H2O(g) -1.09 -0.00 1.09 H2O @@ -1617,74 +1617,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.12 -4.60 -4.48 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.12 -4.60 -4.49 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.543e-02 1.488e-02 - S 1.543e-02 1.488e-02 + Ca 1.539e-02 1.484e-02 + S 1.539e-02 1.484e-02 ----------------------------Description of solution---------------------------- pH = 6.839 Charge balance - pe = 9.567 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 43 oC) = 3079 + pe = 9.566 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 43 oC) = 3073 Density (g/cm3) = 0.99308 Volume (L) = 0.97422 Activity of water = 1.000 - Ionic strength = 4.171e-02 + Ionic strength = 4.161e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 43.00 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070720e+02 - Total O = 5.359552e+01 + Iterations = 17 + Total H = 1.070718e+02 + Total O = 5.359527e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.996e-07 2.452e-07 -6.523 -6.611 -0.087 -3.54 + OH- 2.994e-07 2.451e-07 -6.524 -6.611 -0.087 -3.54 H+ 1.691e-07 1.450e-07 -6.772 -6.839 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.18 -Ca 1.543e-02 - Ca+2 1.043e-02 5.051e-03 -1.982 -2.297 -0.315 -17.57 - CaSO4 5.003e-03 5.052e-03 -2.301 -2.297 0.004 8.04 - CaHSO4+ 7.798e-09 6.445e-09 -8.108 -8.191 -0.083 (0) - CaOH+ 6.994e-09 5.780e-09 -8.155 -8.238 -0.083 (0) -H(0) 1.824e-36 - H2 9.118e-37 9.206e-37 -36.040 -36.036 0.004 28.59 -O(0) 2.929e-15 - O2 1.464e-15 1.478e-15 -14.834 -14.830 0.004 31.57 +Ca 1.539e-02 + Ca+2 1.040e-02 5.042e-03 -1.983 -2.297 -0.315 -17.57 + CaSO4 4.986e-03 5.034e-03 -2.302 -2.298 0.004 8.04 + CaHSO4+ 7.772e-09 6.424e-09 -8.109 -8.192 -0.083 (0) + CaOH+ 6.978e-09 5.768e-09 -8.156 -8.239 -0.083 (0) +H(0) 1.841e-36 + H2 9.206e-37 9.295e-37 -36.036 -36.032 0.004 28.59 +O(0) 2.873e-15 + O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.57 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.166 -109.253 -0.087 21.28 - H2S 0.000e+00 0.000e+00 -109.351 -109.347 0.004 37.22 - S-2 0.000e+00 0.000e+00 -114.506 -114.827 -0.322 (0) -S(6) 1.543e-02 - SO4-2 1.043e-02 4.952e-03 -1.982 -2.305 -0.323 16.67 - CaSO4 5.003e-03 5.052e-03 -2.301 -2.297 0.004 8.04 - HSO4- 1.284e-07 1.061e-07 -6.891 -6.974 -0.083 41.29 - CaHSO4+ 7.798e-09 6.445e-09 -8.108 -8.191 -0.083 (0) + HS- 0.000e+00 0.000e+00 -109.150 -109.237 -0.087 21.28 + H2S 0.000e+00 0.000e+00 -109.335 -109.331 0.004 37.22 + S-2 0.000e+00 0.000e+00 -114.490 -114.811 -0.321 (0) +S(6) 1.539e-02 + SO4-2 1.040e-02 4.943e-03 -1.983 -2.306 -0.323 16.67 + CaSO4 4.986e-03 5.034e-03 -2.302 -2.298 0.004 8.04 + HSO4- 1.282e-07 1.060e-07 -6.892 -6.975 -0.083 41.29 + CaHSO4+ 7.772e-09 6.424e-09 -8.109 -8.192 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(316 K, 1 atm) - Anhydrite -0.12 -4.60 -4.48 CaSO4 + Anhydrite -0.12 -4.60 -4.49 CaSO4 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -32.90 -36.04 -3.13 H2 + H2(g) -32.90 -36.03 -3.13 H2 H2O(g) -1.07 -0.00 1.07 H2O - H2S(g) -108.14 -116.09 -7.96 H2S - O2(g) -11.83 -14.83 -3.00 O2 - Sulfur -81.02 -76.53 4.49 S + H2S(g) -108.12 -116.08 -7.96 H2S + O2(g) -11.84 -14.84 -3.00 O2 + Sulfur -81.01 -76.52 4.49 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1700,25 +1700,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.11 -4.60 -4.50 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.11 -4.61 -4.50 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.542e-02 1.488e-02 - S 1.542e-02 1.488e-02 + Ca 1.538e-02 1.483e-02 + S 1.538e-02 1.483e-02 ----------------------------Description of solution---------------------------- pH = 6.827 Charge balance pe = 9.503 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 44 oC) = 3129 + Specific Conductance (uS/cm, 44 oC) = 3122 Density (g/cm3) = 0.99267 Volume (L) = 0.97462 Activity of water = 1.000 - Ionic strength = 4.165e-02 + Ionic strength = 4.154e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 @@ -1727,42 +1727,42 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 - Total H = 1.070719e+02 - Total O = 5.359548e+01 + Total H = 1.070718e+02 + Total O = 5.359521e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.111e-07 2.545e-07 -6.507 -6.594 -0.087 -3.53 - H+ 1.736e-07 1.488e-07 -6.760 -6.827 -0.067 0.00 + OH- 3.109e-07 2.544e-07 -6.507 -6.594 -0.087 -3.53 + H+ 1.737e-07 1.488e-07 -6.760 -6.827 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19 -Ca 1.542e-02 - Ca+2 1.041e-02 5.038e-03 -1.982 -2.298 -0.315 -17.57 - CaSO4 5.012e-03 5.060e-03 -2.300 -2.296 0.004 8.06 - CaHSO4+ 8.167e-09 6.747e-09 -8.088 -8.171 -0.083 (0) - CaOH+ 6.799e-09 5.617e-09 -8.168 -8.250 -0.083 (0) +Ca 1.538e-02 + Ca+2 1.039e-02 5.028e-03 -1.984 -2.299 -0.315 -17.58 + CaSO4 4.993e-03 5.041e-03 -2.302 -2.297 0.004 8.06 + CaHSO4+ 8.138e-09 6.724e-09 -8.090 -8.172 -0.083 (0) + CaOH+ 6.782e-09 5.604e-09 -8.169 -8.251 -0.083 (0) H(0) 2.560e-36 H2 1.280e-36 1.292e-36 -35.893 -35.889 0.004 28.59 -O(0) 2.873e-15 +O(0) 2.871e-15 O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.62 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.682 -108.770 -0.087 21.29 + HS- 0.000e+00 0.000e+00 -108.683 -108.770 -0.087 21.29 H2S 0.000e+00 0.000e+00 -108.865 -108.861 0.004 37.22 S-2 0.000e+00 0.000e+00 -114.007 -114.329 -0.322 (0) -S(6) 1.542e-02 - SO4-2 1.041e-02 4.940e-03 -1.982 -2.306 -0.324 16.71 - CaSO4 5.012e-03 5.060e-03 -2.300 -2.296 0.004 8.06 - HSO4- 1.348e-07 1.114e-07 -6.870 -6.953 -0.083 41.32 - CaHSO4+ 8.167e-09 6.747e-09 -8.088 -8.171 -0.083 (0) +S(6) 1.538e-02 + SO4-2 1.039e-02 4.931e-03 -1.984 -2.307 -0.324 16.71 + CaSO4 4.993e-03 5.041e-03 -2.302 -2.297 0.004 8.06 + HSO4- 1.346e-07 1.112e-07 -6.871 -6.954 -0.083 41.32 + CaHSO4+ 8.138e-09 6.724e-09 -8.090 -8.172 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(317 K, 1 atm) - Anhydrite -0.11 -4.60 -4.50 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + Anhydrite -0.11 -4.61 -4.50 CaSO4 + Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.76 -35.89 -3.13 H2 H2O(g) -1.05 -0.00 1.05 H2O H2S(g) -107.64 -115.60 -7.96 H2S @@ -1784,61 +1784,61 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.10 -4.61 -4.51 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 +Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.541e-02 1.487e-02 - S 1.541e-02 1.487e-02 + Ca 1.537e-02 1.482e-02 + S 1.537e-02 1.482e-02 ----------------------------Description of solution---------------------------- pH = 6.816 Charge balance pe = 9.442 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 45 oC) = 3179 + Specific Conductance (uS/cm, 45 oC) = 3171 Density (g/cm3) = 0.99225 Volume (L) = 0.97503 Activity of water = 1.000 - Ionic strength = 4.158e-02 + Ionic strength = 4.147e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 45.00 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070719e+02 - Total O = 5.359542e+01 + Iterations = 23 + Total H = 1.070717e+02 + Total O = 5.359514e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.229e-07 2.641e-07 -6.491 -6.578 -0.087 -3.53 + OH- 3.227e-07 2.640e-07 -6.491 -6.578 -0.087 -3.53 H+ 1.782e-07 1.527e-07 -6.749 -6.816 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19 -Ca 1.541e-02 - Ca+2 1.040e-02 5.025e-03 -1.983 -2.299 -0.316 -17.58 - CaSO4 5.019e-03 5.068e-03 -2.299 -2.295 0.004 8.08 - CaHSO4+ 8.549e-09 7.061e-09 -8.068 -8.151 -0.083 (0) - CaOH+ 6.610e-09 5.460e-09 -8.180 -8.263 -0.083 (0) -H(0) 3.549e-36 - H2 1.775e-36 1.792e-36 -35.751 -35.747 0.004 28.59 -O(0) 2.876e-15 - O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.67 +Ca 1.537e-02 + Ca+2 1.037e-02 5.015e-03 -1.984 -2.300 -0.315 -17.58 + CaSO4 4.999e-03 5.047e-03 -2.301 -2.297 0.004 8.08 + CaHSO4+ 8.517e-09 7.036e-09 -8.070 -8.153 -0.083 (0) + CaOH+ 6.593e-09 5.446e-09 -8.181 -8.264 -0.083 (0) +H(0) 3.538e-36 + H2 1.769e-36 1.786e-36 -35.752 -35.748 0.004 28.59 +O(0) 2.894e-15 + O2 1.447e-15 1.461e-15 -14.840 -14.835 0.004 31.67 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.220 -108.307 -0.087 21.30 - H2S 0.000e+00 0.000e+00 -108.400 -108.395 0.004 37.23 - S-2 0.000e+00 0.000e+00 -113.528 -113.851 -0.323 (0) -S(6) 1.541e-02 - SO4-2 1.040e-02 4.927e-03 -1.983 -2.307 -0.324 16.75 - CaSO4 5.019e-03 5.068e-03 -2.299 -2.295 0.004 8.08 - HSO4- 1.415e-07 1.169e-07 -6.849 -6.932 -0.083 41.35 - CaHSO4+ 8.549e-09 7.061e-09 -8.068 -8.151 -0.083 (0) + HS- 0.000e+00 0.000e+00 -108.226 -108.313 -0.087 21.30 + H2S 0.000e+00 0.000e+00 -108.405 -108.401 0.004 37.23 + S-2 0.000e+00 0.000e+00 -113.535 -113.857 -0.322 (0) +S(6) 1.537e-02 + SO4-2 1.037e-02 4.918e-03 -1.984 -2.308 -0.324 16.75 + CaSO4 4.999e-03 5.047e-03 -2.301 -2.297 0.004 8.08 + HSO4- 1.413e-07 1.167e-07 -6.850 -6.933 -0.083 41.35 + CaHSO4+ 8.517e-09 7.036e-09 -8.070 -8.153 -0.083 (0) ------------------------------Saturation indices------------------------------- @@ -1846,11 +1846,11 @@ S(6) 1.541e-02 Anhydrite -0.10 -4.61 -4.51 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.61 -35.75 -3.13 H2 + H2(g) -32.62 -35.75 -3.13 H2 H2O(g) -1.03 -0.00 1.03 H2O - H2S(g) -107.17 -115.12 -7.95 H2S + H2S(g) -107.18 -115.13 -7.95 H2S O2(g) -11.83 -14.84 -3.01 O2 - Sulfur -80.32 -75.88 4.44 S + Sulfur -80.33 -75.88 4.44 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1866,25 +1866,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.09 -4.61 -4.52 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.09 -4.61 -4.53 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.540e-02 1.485e-02 - S 1.540e-02 1.485e-02 + Ca 1.535e-02 1.481e-02 + S 1.535e-02 1.481e-02 ----------------------------Description of solution---------------------------- pH = 6.805 Charge balance - pe = 9.381 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 46 oC) = 3229 - Density (g/cm3) = 0.99183 - Volume (L) = 0.97545 + pe = 9.380 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 46 oC) = 3220 + Density (g/cm3) = 0.99182 + Volume (L) = 0.97544 Activity of water = 1.000 - Ionic strength = 4.151e-02 + Ionic strength = 4.139e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 @@ -1892,48 +1892,48 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 Temperature (deg C) = 46.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070719e+02 - Total O = 5.359535e+01 + Iterations = 22 + Total H = 1.070717e+02 + Total O = 5.359505e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.350e-07 2.740e-07 -6.475 -6.562 -0.087 -3.53 - H+ 1.828e-07 1.566e-07 -6.738 -6.805 -0.067 0.00 + OH- 3.348e-07 2.739e-07 -6.475 -6.562 -0.087 -3.53 + H+ 1.829e-07 1.567e-07 -6.738 -6.805 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.20 -Ca 1.540e-02 - Ca+2 1.038e-02 5.011e-03 -1.984 -2.300 -0.316 -17.58 - CaSO4 5.025e-03 5.073e-03 -2.299 -2.295 0.004 8.11 - CaHSO4+ 8.945e-09 7.386e-09 -8.048 -8.132 -0.083 (0) - CaOH+ 6.428e-09 5.308e-09 -8.192 -8.275 -0.083 (0) -H(0) 4.904e-36 - H2 2.452e-36 2.476e-36 -35.610 -35.606 0.004 28.59 -O(0) 2.887e-15 - O2 1.443e-15 1.457e-15 -14.841 -14.836 0.004 31.72 +Ca 1.535e-02 + Ca+2 1.035e-02 5.001e-03 -1.985 -2.301 -0.316 -17.58 + CaSO4 5.004e-03 5.052e-03 -2.301 -2.297 0.004 8.11 + CaHSO4+ 8.910e-09 7.359e-09 -8.050 -8.133 -0.083 (0) + CaOH+ 6.410e-09 5.294e-09 -8.193 -8.276 -0.083 (0) +H(0) 4.918e-36 + H2 2.459e-36 2.482e-36 -35.609 -35.605 0.004 28.59 +O(0) 2.871e-15 + O2 1.436e-15 1.449e-15 -14.843 -14.839 0.004 31.72 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.762 -107.850 -0.087 21.31 - H2S 0.000e+00 0.000e+00 -107.940 -107.936 0.004 37.23 - S-2 0.000e+00 0.000e+00 -113.056 -113.379 -0.323 (0) -S(6) 1.540e-02 - SO4-2 1.038e-02 4.914e-03 -1.984 -2.309 -0.325 16.78 - CaSO4 5.025e-03 5.073e-03 -2.299 -2.295 0.004 8.11 - HSO4- 1.485e-07 1.226e-07 -6.828 -6.912 -0.083 41.37 - CaHSO4+ 8.945e-09 7.386e-09 -8.048 -8.132 -0.083 (0) + HS- 0.000e+00 0.000e+00 -107.758 -107.845 -0.087 21.31 + H2S 0.000e+00 0.000e+00 -107.935 -107.931 0.004 37.23 + S-2 0.000e+00 0.000e+00 -113.052 -113.375 -0.323 (0) +S(6) 1.535e-02 + SO4-2 1.035e-02 4.904e-03 -1.985 -2.309 -0.324 16.78 + CaSO4 5.004e-03 5.052e-03 -2.301 -2.297 0.004 8.11 + HSO4- 1.482e-07 1.224e-07 -6.829 -6.912 -0.083 41.37 + CaHSO4+ 8.910e-09 7.359e-09 -8.050 -8.133 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(319 K, 1 atm) - Anhydrite -0.09 -4.61 -4.52 CaSO4 + Anhydrite -0.09 -4.61 -4.53 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O H2(g) -32.47 -35.61 -3.13 H2 H2O(g) -1.00 -0.00 1.00 H2O H2S(g) -106.70 -114.65 -7.95 H2S - O2(g) -11.82 -14.84 -3.01 O2 - Sulfur -79.99 -75.56 4.42 S + O2(g) -11.83 -14.84 -3.01 O2 + Sulfur -79.98 -75.56 4.42 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1949,74 +1949,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.08 -4.61 -4.53 1.000e+00 0 -1.000e+00 +Anhydrite -0.08 -4.61 -4.54 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.539e-02 1.484e-02 - S 1.539e-02 1.484e-02 + Ca 1.533e-02 1.479e-02 + S 1.533e-02 1.479e-02 ----------------------------Description of solution---------------------------- pH = 6.794 Charge balance - pe = 9.319 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 47 oC) = 3278 - Density (g/cm3) = 0.99140 - Volume (L) = 0.97587 + pe = 9.349 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 47 oC) = 3269 + Density (g/cm3) = 0.99139 + Volume (L) = 0.97586 Activity of water = 1.000 - Ionic strength = 4.142e-02 + Ionic strength = 4.130e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 47.00 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070718e+02 - Total O = 5.359526e+01 + Iterations = 18 + Total H = 1.070716e+02 + Total O = 5.359495e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.476e-07 2.842e-07 -6.459 -6.546 -0.087 -3.53 - H+ 1.875e-07 1.606e-07 -6.727 -6.794 -0.067 0.00 + OH- 3.473e-07 2.840e-07 -6.459 -6.547 -0.087 -3.53 + H+ 1.876e-07 1.607e-07 -6.727 -6.794 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.21 -Ca 1.539e-02 - Ca+2 1.036e-02 4.997e-03 -1.985 -2.301 -0.316 -17.59 - CaSO4 5.030e-03 5.078e-03 -2.298 -2.294 0.004 8.13 - CaHSO4+ 9.355e-09 7.723e-09 -8.029 -8.112 -0.083 (0) - CaOH+ 6.252e-09 5.162e-09 -8.204 -8.287 -0.083 (0) -H(0) 6.792e-36 - H2 3.396e-36 3.428e-36 -35.469 -35.465 0.004 28.59 -O(0) 2.873e-15 - O2 1.437e-15 1.450e-15 -14.843 -14.839 0.004 31.77 +Ca 1.533e-02 + Ca+2 1.032e-02 4.986e-03 -1.986 -2.302 -0.316 -17.59 + CaSO4 5.008e-03 5.056e-03 -2.300 -2.296 0.004 8.13 + CaHSO4+ 9.317e-09 7.693e-09 -8.031 -8.114 -0.083 (0) + CaOH+ 6.234e-09 5.148e-09 -8.205 -8.288 -0.083 (0) +H(0) 5.912e-36 + H2 2.956e-36 2.984e-36 -35.529 -35.525 0.004 28.59 +O(0) 3.792e-15 + O2 1.896e-15 1.914e-15 -14.722 -14.718 0.004 31.77 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.300 -107.388 -0.087 21.32 - H2S 0.000e+00 0.000e+00 -107.475 -107.471 0.004 37.23 - S-2 0.000e+00 0.000e+00 -112.579 -112.902 -0.323 (0) -S(6) 1.539e-02 - SO4-2 1.036e-02 4.900e-03 -1.985 -2.310 -0.325 16.81 - CaSO4 5.030e-03 5.078e-03 -2.298 -2.294 0.004 8.13 - HSO4- 1.557e-07 1.286e-07 -6.808 -6.891 -0.083 41.40 - CaHSO4+ 9.355e-09 7.723e-09 -8.029 -8.112 -0.083 (0) + HS- 0.000e+00 0.000e+00 -107.542 -107.630 -0.087 21.32 + H2S 0.000e+00 0.000e+00 -107.717 -107.713 0.004 37.23 + S-2 0.000e+00 0.000e+00 -112.821 -113.144 -0.323 (0) +S(6) 1.533e-02 + SO4-2 1.032e-02 4.890e-03 -1.986 -2.311 -0.325 16.81 + CaSO4 5.008e-03 5.056e-03 -2.300 -2.296 0.004 8.13 + HSO4- 1.554e-07 1.283e-07 -6.808 -6.892 -0.083 41.40 + CaHSO4+ 9.317e-09 7.693e-09 -8.031 -8.114 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(320 K, 1 atm) - Anhydrite -0.08 -4.61 -4.53 CaSO4 + Anhydrite -0.08 -4.61 -4.54 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.33 -35.46 -3.13 H2 + H2(g) -32.39 -35.53 -3.13 H2 H2O(g) -0.98 -0.00 0.98 H2O - H2S(g) -106.23 -114.18 -7.95 H2S - O2(g) -11.82 -14.84 -3.02 O2 - Sulfur -79.65 -75.24 4.40 S + H2S(g) -106.47 -114.42 -7.95 H2S + O2(g) -11.70 -14.72 -3.02 O2 + Sulfur -79.83 -75.43 4.40 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2032,74 +2032,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.07 -4.61 -4.54 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 +Anhydrite -0.07 -4.62 -4.55 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.537e-02 1.482e-02 - S 1.537e-02 1.482e-02 + Ca 1.531e-02 1.477e-02 + S 1.531e-02 1.477e-02 ----------------------------Description of solution---------------------------- pH = 6.783 Charge balance - pe = -1.681 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 48 oC) = 3327 - Density (g/cm3) = 0.99096 - Volume (L) = 0.97630 + pe = 9.259 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 48 oC) = 3317 + Density (g/cm3) = 0.99095 + Volume (L) = 0.97629 Activity of water = 1.000 - Ionic strength = 4.134e-02 + Ionic strength = 4.121e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 48.00 - Electrical balance (eq) = -1.218e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 48 - Total H = 1.070717e+02 - Total O = 5.359515e+01 + Iterations = 18 + Total H = 1.070715e+02 + Total O = 5.359483e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.605e-07 2.947e-07 -6.443 -6.531 -0.088 -3.54 - H+ 1.922e-07 1.646e-07 -6.716 -6.783 -0.067 0.00 + OH- 3.602e-07 2.945e-07 -6.443 -6.531 -0.087 -3.54 + H+ 1.923e-07 1.647e-07 -6.716 -6.783 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.22 -Ca 1.537e-02 - Ca+2 1.033e-02 4.983e-03 -1.986 -2.303 -0.317 -17.60 - CaSO4 5.033e-03 5.081e-03 -2.298 -2.294 0.004 8.15 - CaHSO4+ 9.781e-09 8.072e-09 -8.010 -8.093 -0.083 (0) - CaOH+ 6.083e-09 5.020e-09 -8.216 -8.299 -0.083 (0) -H(0) 7.067e-14 - H2 3.534e-14 3.567e-14 -13.452 -13.448 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.598 -58.594 0.004 31.83 -S(-2) 7.742e-20 - HS- 4.629e-20 3.784e-20 -19.335 -19.422 -0.088 21.33 - H2S 3.113e-20 3.143e-20 -19.507 -19.503 0.004 37.23 - S-2 2.525e-25 1.198e-25 -24.598 -24.921 -0.324 (0) -S(6) 1.537e-02 - SO4-2 1.033e-02 4.886e-03 -1.986 -2.311 -0.325 16.84 - CaSO4 5.033e-03 5.081e-03 -2.298 -2.294 0.004 8.15 - HSO4- 1.633e-07 1.348e-07 -6.787 -6.870 -0.083 41.42 - CaHSO4+ 9.781e-09 8.072e-09 -8.010 -8.093 -0.083 (0) +Ca 1.531e-02 + Ca+2 1.030e-02 4.971e-03 -1.987 -2.304 -0.316 -17.60 + CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.15 + CaHSO4+ 9.739e-09 8.040e-09 -8.011 -8.095 -0.083 (0) + CaOH+ 6.064e-09 5.006e-09 -8.217 -8.300 -0.083 (0) +H(0) 9.340e-36 + H2 4.670e-36 4.715e-36 -35.331 -35.327 0.004 28.59 +O(0) 2.889e-15 + O2 1.444e-15 1.458e-15 -14.840 -14.836 0.004 31.83 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -106.851 -106.938 -0.087 21.33 + H2S 0.000e+00 0.000e+00 -107.023 -107.019 0.004 37.23 + S-2 0.000e+00 0.000e+00 -112.115 -112.438 -0.323 (0) +S(6) 1.531e-02 + SO4-2 1.030e-02 4.875e-03 -1.987 -2.312 -0.325 16.84 + CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.15 + HSO4- 1.630e-07 1.345e-07 -6.788 -6.871 -0.083 41.42 + CaHSO4+ 9.739e-09 8.040e-09 -8.011 -8.095 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(321 K, 1 atm) - Anhydrite -0.07 -4.61 -4.54 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -10.31 -13.45 -3.14 H2 + Anhydrite -0.07 -4.62 -4.55 CaSO4 + Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O + H2(g) -32.19 -35.33 -3.14 H2 H2O(g) -0.96 -0.00 0.96 H2O - H2S(g) -18.26 -26.21 -7.95 H2S - O2(g) -55.57 -58.59 -3.02 O2 - Sulfur -13.68 -9.30 4.38 S + H2S(g) -105.77 -113.72 -7.95 H2S + O2(g) -11.81 -14.84 -3.02 O2 + Sulfur -79.32 -74.93 4.38 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2116,24 +2116,24 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.06 -4.62 -4.56 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 +Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.535e-02 1.480e-02 - S 1.535e-02 1.480e-02 + Ca 1.529e-02 1.475e-02 + S 1.529e-02 1.475e-02 ----------------------------Description of solution---------------------------- pH = 6.773 Charge balance - pe = 9.198 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 49 oC) = 3375 - Density (g/cm3) = 0.99051 + pe = 9.199 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 49 oC) = 3365 + Density (g/cm3) = 0.99050 Volume (L) = 0.97673 Activity of water = 1.000 - Ionic strength = 4.125e-02 + Ionic strength = 4.111e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 @@ -2141,36 +2141,36 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 Temperature (deg C) = 49.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070716e+02 - Total O = 5.359503e+01 + Iterations = 19 + Total H = 1.070714e+02 + Total O = 5.359470e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.737e-07 3.054e-07 -6.427 -6.515 -0.088 -3.54 - H+ 1.970e-07 1.687e-07 -6.705 -6.773 -0.067 0.00 + OH- 3.734e-07 3.053e-07 -6.428 -6.515 -0.088 -3.54 + H+ 1.971e-07 1.688e-07 -6.705 -6.773 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23 -Ca 1.535e-02 - Ca+2 1.031e-02 4.967e-03 -1.987 -2.304 -0.317 -17.60 - CaSO4 5.035e-03 5.083e-03 -2.298 -2.294 0.004 8.17 - CaHSO4+ 1.022e-08 8.434e-09 -7.991 -8.074 -0.083 (0) - CaOH+ 5.919e-09 4.884e-09 -8.228 -8.311 -0.083 (0) -H(0) 1.288e-35 - H2 6.438e-36 6.500e-36 -35.191 -35.187 0.004 28.59 -O(0) 2.878e-15 - O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 31.88 +Ca 1.529e-02 + Ca+2 1.028e-02 4.955e-03 -1.988 -2.305 -0.317 -17.60 + CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.17 + CaHSO4+ 1.018e-08 8.399e-09 -7.992 -8.076 -0.083 (0) + CaOH+ 5.900e-09 4.870e-09 -8.229 -8.312 -0.083 (0) +H(0) 1.283e-35 + H2 6.417e-36 6.478e-36 -35.193 -35.189 0.004 28.59 +O(0) 2.898e-15 + O2 1.449e-15 1.463e-15 -14.839 -14.835 0.004 31.88 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -106.395 -106.483 -0.088 21.33 - H2S 0.000e+00 0.000e+00 -106.565 -106.561 0.004 37.23 - S-2 0.000e+00 0.000e+00 -111.643 -111.967 -0.324 (0) -S(6) 1.535e-02 - SO4-2 1.031e-02 4.872e-03 -1.987 -2.312 -0.326 16.86 - CaSO4 5.035e-03 5.083e-03 -2.298 -2.294 0.004 8.17 - HSO4- 1.711e-07 1.412e-07 -6.767 -6.850 -0.083 41.44 - CaHSO4+ 1.022e-08 8.434e-09 -7.991 -8.074 -0.083 (0) + HS- 0.000e+00 0.000e+00 -106.402 -106.489 -0.088 21.33 + H2S 0.000e+00 0.000e+00 -106.571 -106.567 0.004 37.23 + S-2 0.000e+00 0.000e+00 -111.650 -111.974 -0.324 (0) +S(6) 1.529e-02 + SO4-2 1.028e-02 4.860e-03 -1.988 -2.313 -0.325 16.86 + CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.17 + HSO4- 1.708e-07 1.410e-07 -6.768 -6.851 -0.083 41.44 + CaHSO4+ 1.018e-08 8.399e-09 -7.992 -8.076 -0.083 (0) ------------------------------Saturation indices------------------------------- @@ -2181,8 +2181,8 @@ S(6) 1.535e-02 H2(g) -32.05 -35.19 -3.14 H2 H2O(g) -0.94 -0.00 0.94 H2O H2S(g) -105.31 -113.26 -7.95 H2S - O2(g) -11.81 -14.84 -3.03 O2 - Sulfur -78.98 -74.62 4.36 S + O2(g) -11.81 -14.83 -3.03 O2 + Sulfur -78.99 -74.62 4.36 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2198,74 +2198,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.05 -4.62 -4.57 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 +Anhydrite -0.05 -4.62 -4.58 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.532e-02 1.478e-02 - S 1.532e-02 1.478e-02 + Ca 1.526e-02 1.472e-02 + S 1.526e-02 1.472e-02 ----------------------------Description of solution---------------------------- pH = 6.762 Charge balance - pe = -1.655 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 3423 - Density (g/cm3) = 0.99006 + pe = 9.138 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 3413 + Density (g/cm3) = 0.99005 Volume (L) = 0.97717 Activity of water = 1.000 - Ionic strength = 4.115e-02 + Ionic strength = 4.101e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 50.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 45 - Total H = 1.070716e+02 - Total O = 5.359489e+01 + Iterations = 17 + Total H = 1.070713e+02 + Total O = 5.359455e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.874e-07 3.165e-07 -6.412 -6.500 -0.088 -3.55 - H+ 2.019e-07 1.728e-07 -6.695 -6.762 -0.067 0.00 + OH- 3.871e-07 3.164e-07 -6.412 -6.500 -0.088 -3.55 + H+ 2.020e-07 1.729e-07 -6.695 -6.762 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23 -Ca 1.532e-02 - Ca+2 1.029e-02 4.952e-03 -1.988 -2.305 -0.318 -17.61 - CaSO4 5.036e-03 5.084e-03 -2.298 -2.294 0.004 8.19 - CaHSO4+ 1.068e-08 8.808e-09 -7.972 -8.055 -0.084 (0) - CaOH+ 5.761e-09 4.752e-09 -8.240 -8.323 -0.084 (0) -H(0) 6.799e-14 - H2 3.399e-14 3.432e-14 -13.469 -13.464 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.012 -58.007 0.004 31.92 -S(-2) 4.156e-20 - HS- 2.473e-20 2.020e-20 -19.607 -19.695 -0.088 21.34 - H2S 1.684e-20 1.700e-20 -19.774 -19.770 0.004 37.24 - S-2 1.446e-25 6.854e-26 -24.840 -25.164 -0.324 (0) -S(6) 1.532e-02 - SO4-2 1.029e-02 4.856e-03 -1.988 -2.314 -0.326 16.88 - CaSO4 5.036e-03 5.084e-03 -2.298 -2.294 0.004 8.19 - HSO4- 1.793e-07 1.479e-07 -6.746 -6.830 -0.084 41.46 - CaHSO4+ 1.068e-08 8.808e-09 -7.972 -8.055 -0.084 (0) +Ca 1.526e-02 + Ca+2 1.025e-02 4.939e-03 -1.989 -2.306 -0.317 -17.61 + CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.19 + CaHSO4+ 1.063e-08 8.770e-09 -7.974 -8.057 -0.083 (0) + CaOH+ 5.742e-09 4.738e-09 -8.241 -8.324 -0.083 (0) +H(0) 1.766e-35 + H2 8.831e-36 8.914e-36 -35.054 -35.050 0.004 28.59 +O(0) 2.886e-15 + O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 31.92 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -105.949 -106.037 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -106.116 -106.112 0.004 37.24 + S-2 0.000e+00 0.000e+00 -111.183 -111.507 -0.324 (0) +S(6) 1.526e-02 + SO4-2 1.025e-02 4.845e-03 -1.989 -2.315 -0.326 16.88 + CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.19 + HSO4- 1.790e-07 1.477e-07 -6.747 -6.831 -0.083 41.46 + CaHSO4+ 1.063e-08 8.770e-09 -7.974 -8.057 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 1 atm) - Anhydrite -0.05 -4.62 -4.57 CaSO4 + Anhydrite -0.05 -4.62 -4.58 CaSO4 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -10.33 -13.46 -3.14 H2 + H2(g) -31.91 -35.05 -3.14 H2 H2O(g) -0.92 -0.00 0.92 H2O - H2S(g) -18.51 -26.46 -7.95 H2S - O2(g) -54.98 -58.01 -3.03 O2 - Sulfur -13.90 -9.55 4.34 S + H2S(g) -104.85 -112.80 -7.95 H2S + O2(g) -11.81 -14.84 -3.03 O2 + Sulfur -78.65 -74.31 4.34 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2281,74 +2281,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.04 -4.62 -4.58 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 +Anhydrite -0.04 -4.62 -4.59 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.530e-02 1.475e-02 - S 1.530e-02 1.475e-02 + Ca 1.524e-02 1.470e-02 + S 1.524e-02 1.470e-02 ----------------------------Description of solution---------------------------- pH = 6.752 Charge balance - pe = 9.107 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 51 oC) = 3471 - Density (g/cm3) = 0.98960 + pe = -1.646 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 51 oC) = 3460 + Density (g/cm3) = 0.98959 Volume (L) = 0.97762 Activity of water = 1.000 - Ionic strength = 4.105e-02 + Ionic strength = 4.090e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 51.00 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070714e+02 - Total O = 5.359474e+01 + Iterations = 50 + Total H = 1.070712e+02 + Total O = 5.359439e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.014e-07 3.280e-07 -6.396 -6.484 -0.088 -3.56 - H+ 2.068e-07 1.770e-07 -6.684 -6.752 -0.068 0.00 + OH- 4.011e-07 3.278e-07 -6.397 -6.484 -0.088 -3.56 + H+ 2.069e-07 1.771e-07 -6.684 -6.752 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.24 -Ca 1.530e-02 - Ca+2 1.026e-02 4.936e-03 -1.989 -2.307 -0.318 -17.62 - CaSO4 5.036e-03 5.083e-03 -2.298 -2.294 0.004 8.21 - CaHSO4+ 1.115e-08 9.194e-09 -7.953 -8.036 -0.084 (0) - CaOH+ 5.608e-09 4.625e-09 -8.251 -8.335 -0.084 (0) -H(0) 2.120e-35 - H2 1.060e-35 1.070e-35 -34.975 -34.971 0.004 28.59 -O(0) 3.765e-15 - O2 1.882e-15 1.900e-15 -14.725 -14.721 0.004 31.97 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.733 -105.821 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -105.897 -105.893 0.004 37.24 - S-2 0.000e+00 0.000e+00 -110.951 -111.276 -0.325 (0) -S(6) 1.530e-02 - SO4-2 1.026e-02 4.841e-03 -1.989 -2.315 -0.326 16.89 - CaSO4 5.036e-03 5.083e-03 -2.298 -2.294 0.004 8.21 - HSO4- 1.879e-07 1.549e-07 -6.726 -6.810 -0.084 41.48 - CaHSO4+ 1.115e-08 9.194e-09 -7.953 -8.036 -0.084 (0) +Ca 1.524e-02 + Ca+2 1.023e-02 4.923e-03 -1.990 -2.308 -0.317 -17.62 + CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.21 + CaHSO4+ 1.110e-08 9.154e-09 -7.955 -8.038 -0.084 (0) + CaOH+ 5.589e-09 4.611e-09 -8.253 -8.336 -0.084 (0) +H(0) 6.798e-14 + H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.738 -57.733 0.004 31.97 +S(-2) 3.289e-20 + HS- 1.951e-20 1.594e-20 -19.710 -19.797 -0.088 21.34 + H2S 1.338e-20 1.351e-20 -19.873 -19.869 0.004 37.24 + S-2 1.180e-25 5.593e-26 -24.928 -25.252 -0.324 (0) +S(6) 1.524e-02 + SO4-2 1.023e-02 4.829e-03 -1.990 -2.316 -0.326 16.89 + CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.21 + HSO4- 1.875e-07 1.547e-07 -6.727 -6.811 -0.084 41.48 + CaHSO4+ 1.110e-08 9.154e-09 -7.955 -8.038 -0.084 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(324 K, 1 atm) - Anhydrite -0.04 -4.62 -4.58 CaSO4 + Anhydrite -0.04 -4.62 -4.59 CaSO4 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.83 -34.97 -3.14 H2 + H2(g) -10.33 -13.46 -3.14 H2 H2O(g) -0.89 -0.00 0.89 H2O - H2S(g) -104.63 -112.57 -7.95 H2S - O2(g) -11.69 -14.72 -3.03 O2 - Sulfur -78.50 -74.18 4.32 S + H2S(g) -18.60 -26.55 -7.95 H2S + O2(g) -54.70 -57.73 -3.03 O2 + Sulfur -13.98 -9.66 4.32 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2364,25 +2364,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.03 -4.62 -4.60 1.000e+00 0 -1.000e+00 +Anhydrite -0.03 -4.63 -4.60 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.527e-02 1.473e-02 - S 1.527e-02 1.473e-02 + Ca 1.521e-02 1.467e-02 + S 1.521e-02 1.467e-02 ----------------------------Description of solution---------------------------- pH = 6.742 Charge balance pe = 9.018 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 52 oC) = 3518 - Density (g/cm3) = 0.98913 - Volume (L) = 0.97808 + Specific Conductance (uS/cm, 52 oC) = 3507 + Density (g/cm3) = 0.98912 + Volume (L) = 0.97807 Activity of water = 1.000 - Ionic strength = 4.094e-02 + Ionic strength = 4.079e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 @@ -2390,42 +2390,42 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 Temperature (deg C) = 52.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070713e+02 - Total O = 5.359458e+01 + Iterations = 21 + Total H = 1.070711e+02 + Total O = 5.359422e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.159e-07 3.397e-07 -6.381 -6.469 -0.088 -3.57 - H+ 2.117e-07 1.812e-07 -6.674 -6.742 -0.068 0.00 + OH- 4.155e-07 3.395e-07 -6.381 -6.469 -0.088 -3.57 + H+ 2.118e-07 1.813e-07 -6.674 -6.742 -0.068 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.25 -Ca 1.527e-02 - Ca+2 1.023e-02 4.919e-03 -1.990 -2.308 -0.318 -17.63 - CaSO4 5.034e-03 5.082e-03 -2.298 -2.294 0.004 8.23 - CaHSO4+ 1.163e-08 9.594e-09 -7.934 -8.018 -0.084 (0) - CaOH+ 5.460e-09 4.503e-09 -8.263 -8.347 -0.084 (0) +Ca 1.521e-02 + Ca+2 1.020e-02 4.906e-03 -1.991 -2.309 -0.318 -17.63 + CaSO4 5.008e-03 5.055e-03 -2.300 -2.296 0.004 8.23 + CaHSO4+ 1.158e-08 9.550e-09 -7.936 -8.020 -0.084 (0) + CaOH+ 5.441e-09 4.488e-09 -8.264 -8.348 -0.084 (0) H(0) 3.319e-35 - H2 1.660e-35 1.675e-35 -34.780 -34.776 0.004 28.59 -O(0) 2.873e-15 - O2 1.437e-15 1.450e-15 -14.843 -14.839 0.004 32.02 + H2 1.659e-35 1.675e-35 -34.780 -34.776 0.004 28.59 +O(0) 2.875e-15 + O2 1.437e-15 1.451e-15 -14.842 -14.838 0.004 32.02 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.056 -105.143 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -105.217 -105.213 0.004 37.24 - S-2 0.000e+00 0.000e+00 -110.258 -110.583 -0.325 (0) -S(6) 1.527e-02 - SO4-2 1.023e-02 4.825e-03 -1.990 -2.317 -0.327 16.90 - CaSO4 5.034e-03 5.082e-03 -2.298 -2.294 0.004 8.23 - HSO4- 1.967e-07 1.622e-07 -6.706 -6.790 -0.084 41.50 - CaHSO4+ 1.163e-08 9.594e-09 -7.934 -8.018 -0.084 (0) + HS- 0.000e+00 0.000e+00 -105.057 -105.145 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -105.218 -105.214 0.004 37.24 + S-2 0.000e+00 0.000e+00 -110.260 -110.585 -0.325 (0) +S(6) 1.521e-02 + SO4-2 1.020e-02 4.812e-03 -1.991 -2.318 -0.326 16.90 + CaSO4 5.008e-03 5.055e-03 -2.300 -2.296 0.004 8.23 + HSO4- 1.963e-07 1.619e-07 -6.707 -6.791 -0.084 41.50 + CaHSO4+ 1.158e-08 9.550e-09 -7.936 -8.020 -0.084 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(325 K, 1 atm) - Anhydrite -0.03 -4.62 -4.60 CaSO4 + Anhydrite -0.03 -4.63 -4.60 CaSO4 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -31.64 -34.78 -3.14 H2 H2O(g) -0.87 -0.00 0.87 H2O @@ -2448,61 +2448,61 @@ Using temperature 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.02 -4.63 -4.61 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 +Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.524e-02 1.470e-02 - S 1.524e-02 1.470e-02 + Ca 1.517e-02 1.464e-02 + S 1.517e-02 1.464e-02 ----------------------------Description of solution---------------------------- - pH = 6.732 Charge balance - pe = 9.420 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 53 oC) = 3565 - Density (g/cm3) = 0.98866 - Volume (L) = 0.97854 + pH = 6.731 Charge balance + pe = -1.629 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 53 oC) = 3554 + Density (g/cm3) = 0.98865 + Volume (L) = 0.97853 Activity of water = 1.000 - Ionic strength = 4.083e-02 + Ionic strength = 4.068e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 53.00 - Electrical balance (eq) = -1.241e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 42 - Total H = 1.070712e+02 - Total O = 5.359440e+01 + Iterations = 46 + Total H = 1.070710e+02 + Total O = 5.359403e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.308e-07 3.518e-07 -6.366 -6.454 -0.088 -3.58 - H+ 2.167e-07 1.855e-07 -6.664 -6.732 -0.068 0.00 + OH- 4.304e-07 3.516e-07 -6.366 -6.454 -0.088 -3.58 + H+ 2.168e-07 1.856e-07 -6.664 -6.731 -0.068 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.26 -Ca 1.524e-02 - Ca+2 1.021e-02 4.902e-03 -1.991 -2.310 -0.319 -17.64 - CaSO4 5.031e-03 5.078e-03 -2.298 -2.294 0.004 8.25 - CaHSO4+ 1.214e-08 1.001e-08 -7.916 -8.000 -0.084 (0) - CaOH+ 5.318e-09 4.384e-09 -8.274 -8.358 -0.084 (0) -H(0) 5.409e-36 - H2 2.704e-36 2.730e-36 -35.568 -35.564 0.004 28.59 -O(0) 2.018e-13 - O2 1.009e-13 1.018e-13 -12.996 -12.992 0.004 32.07 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.308 -108.396 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -108.466 -108.462 0.004 37.24 - S-2 0.000e+00 0.000e+00 -113.496 -113.821 -0.325 (0) -S(6) 1.524e-02 - SO4-2 1.021e-02 4.808e-03 -1.991 -2.318 -0.327 16.91 - CaSO4 5.031e-03 5.078e-03 -2.298 -2.294 0.004 8.25 - HSO4- 2.059e-07 1.698e-07 -6.686 -6.770 -0.084 41.52 - CaHSO4+ 1.214e-08 1.001e-08 -7.916 -8.000 -0.084 (0) +Ca 1.517e-02 + Ca+2 1.017e-02 4.889e-03 -1.993 -2.311 -0.318 -17.64 + CaSO4 5.005e-03 5.052e-03 -2.301 -2.297 0.004 8.25 + CaHSO4+ 1.208e-08 9.960e-09 -7.918 -8.002 -0.084 (0) + CaOH+ 5.299e-09 4.370e-09 -8.276 -8.360 -0.084 (0) +H(0) 6.797e-14 + H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.195 -57.191 0.004 32.07 +S(-2) 2.075e-20 + HS- 1.224e-20 9.999e-21 -19.912 -20.000 -0.088 21.34 + H2S 8.512e-21 8.592e-21 -20.070 -20.066 0.004 37.24 + S-2 7.936e-26 3.757e-26 -25.100 -25.425 -0.325 (0) +S(6) 1.517e-02 + SO4-2 1.017e-02 4.796e-03 -1.993 -2.319 -0.326 16.91 + CaSO4 5.005e-03 5.052e-03 -2.301 -2.297 0.004 8.25 + HSO4- 2.055e-07 1.695e-07 -6.687 -6.771 -0.084 41.51 + CaHSO4+ 1.208e-08 9.960e-09 -7.918 -8.002 -0.084 (0) ------------------------------Saturation indices------------------------------- @@ -2510,11 +2510,11 @@ S(6) 1.524e-02 Anhydrite -0.02 -4.63 -4.61 CaSO4 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -32.43 -35.56 -3.14 H2 + H2(g) -10.33 -13.46 -3.14 H2 H2O(g) -0.85 -0.00 0.85 H2O - H2S(g) -107.18 -115.13 -7.94 H2S - O2(g) -9.95 -12.99 -3.04 O2 - Sulfur -80.44 -76.16 4.28 S + H2S(g) -18.79 -26.73 -7.94 H2S + O2(g) -54.15 -57.19 -3.04 O2 + Sulfur -14.15 -9.86 4.28 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2530,74 +2530,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.01 -4.63 -4.62 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 +Anhydrite -0.01 -4.63 -4.63 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.520e-02 1.466e-02 - S 1.520e-02 1.466e-02 + Ca 1.514e-02 1.460e-02 + S 1.514e-02 1.460e-02 ----------------------------Description of solution---------------------------- pH = 6.722 Charge balance - pe = 8.855 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 54 oC) = 3612 - Density (g/cm3) = 0.98818 - Volume (L) = 0.97901 + pe = -1.621 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 54 oC) = 3600 + Density (g/cm3) = 0.98817 + Volume (L) = 0.97900 Activity of water = 1.000 - Ionic strength = 4.071e-02 + Ionic strength = 4.056e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 54.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.170e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070711e+02 - Total O = 5.359420e+01 + Iterations = 46 + Total H = 1.070708e+02 + Total O = 5.359383e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.461e-07 3.642e-07 -6.351 -6.439 -0.088 -3.59 - H+ 2.218e-07 1.898e-07 -6.654 -6.722 -0.068 0.00 + OH- 4.456e-07 3.640e-07 -6.351 -6.439 -0.088 -3.59 + H+ 2.219e-07 1.899e-07 -6.654 -6.722 -0.068 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.27 -Ca 1.520e-02 - Ca+2 1.018e-02 4.884e-03 -1.992 -2.311 -0.319 -17.65 - CaSO4 5.027e-03 5.074e-03 -2.299 -2.295 0.004 8.27 - CaHSO4+ 1.266e-08 1.043e-08 -7.898 -7.982 -0.084 (0) - CaOH+ 5.180e-09 4.270e-09 -8.286 -8.370 -0.084 (0) -H(0) 7.568e-35 - H2 3.784e-35 3.820e-35 -34.422 -34.418 0.004 28.59 -O(0) 1.914e-15 - O2 9.570e-16 9.660e-16 -15.019 -15.015 0.004 32.11 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.825 -103.913 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -103.980 -103.976 0.004 37.24 - S-2 0.000e+00 0.000e+00 -108.997 -109.323 -0.326 (0) -S(6) 1.520e-02 - SO4-2 1.018e-02 4.791e-03 -1.992 -2.320 -0.327 16.92 - CaSO4 5.027e-03 5.074e-03 -2.299 -2.295 0.004 8.27 - HSO4- 2.155e-07 1.777e-07 -6.666 -6.750 -0.084 41.53 - CaHSO4+ 1.266e-08 1.043e-08 -7.898 -7.982 -0.084 (0) +Ca 1.514e-02 + Ca+2 1.014e-02 4.871e-03 -1.994 -2.312 -0.318 -17.65 + CaSO4 5.000e-03 5.047e-03 -2.301 -2.297 0.004 8.27 + CaHSO4+ 1.259e-08 1.038e-08 -7.900 -7.984 -0.084 (0) + CaOH+ 5.161e-09 4.256e-09 -8.287 -8.371 -0.084 (0) +H(0) 6.799e-14 + H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -56.926 -56.922 0.004 32.11 +S(-2) 1.653e-20 + HS- 9.722e-21 7.941e-21 -20.012 -20.100 -0.088 21.34 + H2S 6.808e-21 6.871e-21 -20.167 -20.163 0.004 37.24 + S-2 6.526e-26 3.087e-26 -25.185 -25.510 -0.325 (0) +S(6) 1.514e-02 + SO4-2 1.014e-02 4.779e-03 -1.994 -2.321 -0.327 16.92 + CaSO4 5.000e-03 5.047e-03 -2.301 -2.297 0.004 8.27 + HSO4- 2.150e-07 1.773e-07 -6.667 -6.751 -0.084 41.53 + CaHSO4+ 1.259e-08 1.038e-08 -7.900 -7.984 -0.084 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(327 K, 1 atm) - Anhydrite -0.01 -4.63 -4.62 CaSO4 + Anhydrite -0.01 -4.63 -4.63 CaSO4 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -31.28 -34.42 -3.14 H2 + H2(g) -10.33 -13.46 -3.14 H2 H2O(g) -0.83 -0.00 0.83 H2O - H2S(g) -102.69 -110.63 -7.94 H2S - O2(g) -11.97 -15.02 -3.05 O2 - Sulfur -77.09 -72.82 4.26 S + H2S(g) -18.88 -26.82 -7.94 H2S + O2(g) -53.88 -56.92 -3.05 O2 + Sulfur -14.23 -9.96 4.26 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2613,74 +2613,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.63 -4.63 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01 +Anhydrite 0.00 -4.64 -4.64 1.000e+00 1.984e+00 9.845e-01 +Gypsum -0.00 -4.64 -4.64 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.517e-02 1.463e-02 - S 1.517e-02 1.463e-02 + Ca 1.500e-02 1.554e-02 + S 1.500e-02 1.554e-02 ----------------------------Description of solution---------------------------- - pH = 6.712 Charge balance - pe = 8.839 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 55 oC) = 3658 - Density (g/cm3) = 0.98769 - Volume (L) = 0.97948 + pH = 6.711 Charge balance + pe = 8.832 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 55 oC) = 3627 + Density (g/cm3) = 0.98767 + Volume (L) = 1.05212 Activity of water = 1.000 - Ionic strength = 4.059e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.261e-09 + Ionic strength = 4.020e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 55.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 - Total H = 1.070710e+02 - Total O = 5.359399e+01 + Total H = 1.150124e+02 + Total O = 5.756840e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.618e-07 3.770e-07 -6.336 -6.424 -0.088 -3.60 - H+ 2.269e-07 1.941e-07 -6.644 -6.712 -0.068 0.00 + OH- 4.606e-07 3.763e-07 -6.337 -6.424 -0.088 -3.60 + H+ 2.272e-07 1.944e-07 -6.644 -6.711 -0.068 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.28 -Ca 1.517e-02 - Ca+2 1.015e-02 4.867e-03 -1.994 -2.313 -0.319 -17.66 - CaSO4 5.022e-03 5.069e-03 -2.299 -2.295 0.004 8.29 - CaHSO4+ 1.319e-08 1.087e-08 -7.880 -7.964 -0.084 (0) - CaOH+ 5.047e-09 4.160e-09 -8.297 -8.381 -0.084 (0) -H(0) 8.443e-35 - H2 4.221e-35 4.261e-35 -34.375 -34.370 0.004 28.58 -O(0) 2.846e-15 - O2 1.423e-15 1.436e-15 -14.847 -14.843 0.004 32.16 +Ca 1.500e-02 + Ca+2 1.005e-02 4.833e-03 -1.998 -2.316 -0.318 -17.67 + CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29 + CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0) + CaOH+ 5.000e-09 4.123e-09 -8.301 -8.385 -0.084 (0) +H(0) 8.749e-35 + H2 4.375e-35 4.415e-35 -34.359 -34.355 0.004 28.58 +O(0) 2.651e-15 + O2 1.325e-15 1.338e-15 -14.878 -14.874 0.004 32.16 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.735 -103.823 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -103.887 -103.883 0.004 37.25 - S-2 0.000e+00 0.000e+00 -108.892 -109.218 -0.326 (0) -S(6) 1.517e-02 - SO4-2 1.015e-02 4.774e-03 -1.994 -2.321 -0.327 16.92 - CaSO4 5.022e-03 5.069e-03 -2.299 -2.295 0.004 8.29 - HSO4- 2.255e-07 1.858e-07 -6.647 -6.731 -0.084 41.54 - CaHSO4+ 1.319e-08 1.087e-08 -7.880 -7.964 -0.084 (0) + HS- 0.000e+00 0.000e+00 -103.675 -103.763 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -103.826 -103.822 0.004 37.25 + S-2 0.000e+00 0.000e+00 -108.835 -109.159 -0.325 (0) +S(6) 1.500e-02 + SO4-2 1.005e-02 4.742e-03 -1.998 -2.324 -0.326 16.91 + CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29 + HSO4- 2.242e-07 1.849e-07 -6.649 -6.733 -0.084 41.54 + CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(328 K, 1 atm) - Anhydrite -0.00 -4.63 -4.63 CaSO4 - Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -31.23 -34.37 -3.14 H2 + Anhydrite 0.00 -4.64 -4.64 CaSO4 + Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O + H2(g) -31.22 -34.36 -3.14 H2 H2O(g) -0.81 -0.00 0.81 H2O - H2S(g) -102.59 -110.53 -7.94 H2S - O2(g) -11.79 -14.84 -3.05 O2 - Sulfur -77.03 -72.78 4.25 S + H2S(g) -102.53 -110.47 -7.94 H2S + O2(g) -11.83 -14.87 -3.05 O2 + Sulfur -76.98 -72.74 4.25 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2696,25 +2696,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.65 -4.65 1.000e+00 1.985e+00 9.846e-01 +Anhydrite 0.00 -4.65 -4.65 1.000e+00 1.985e+00 9.848e-01 Gypsum -0.01 -4.65 -4.64 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.488e-02 1.541e-02 - S 1.488e-02 1.541e-02 + Ca 1.470e-02 1.523e-02 + S 1.470e-02 1.523e-02 ----------------------------Description of solution---------------------------- - pH = 6.701 Charge balance - pe = 8.829 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 56 oC) = 3656 - Density (g/cm3) = 0.98716 - Volume (L) = 1.05263 + pH = 6.700 Charge balance + pe = 8.775 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 56 oC) = 3623 + Density (g/cm3) = 0.98714 + Volume (L) = 1.05262 Activity of water = 1.000 - Ionic strength = 3.987e-02 + Ionic strength = 3.946e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -2724,34 +2724,34 @@ Gypsum -0.01 -4.65 -4.64 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 - Total O = 5.756787e+01 + Total O = 5.756715e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.760e-07 3.891e-07 -6.322 -6.410 -0.088 -3.62 - H+ 2.325e-07 1.990e-07 -6.634 -6.701 -0.068 0.00 + OH- 4.748e-07 3.883e-07 -6.324 -6.411 -0.087 -3.62 + H+ 2.328e-07 1.993e-07 -6.633 -6.700 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.29 -Ca 1.488e-02 - Ca+2 9.967e-03 4.796e-03 -2.001 -2.319 -0.318 -17.68 - CaSO4 4.910e-03 4.955e-03 -2.309 -2.305 0.004 8.31 - CaHSO4+ 1.348e-08 1.112e-08 -7.870 -7.954 -0.084 (0) - CaOH+ 4.847e-09 3.998e-09 -8.315 -8.398 -0.084 (0) -H(0) 9.226e-35 - H2 4.613e-35 4.656e-35 -34.336 -34.332 0.004 28.58 -O(0) 4.395e-15 - O2 2.197e-15 2.218e-15 -14.658 -14.654 0.004 32.20 +Ca 1.470e-02 + Ca+2 9.866e-03 4.760e-03 -2.006 -2.322 -0.317 -17.68 + CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31 + CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0) + CaOH+ 4.799e-09 3.961e-09 -8.319 -8.402 -0.083 (0) +H(0) 1.188e-34 + H2 5.942e-35 5.996e-35 -34.226 -34.222 0.004 28.58 +O(0) 2.649e-15 + O2 1.325e-15 1.337e-15 -14.878 -14.874 0.004 32.20 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.684 -103.772 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -103.831 -103.827 0.004 37.25 - S-2 0.000e+00 0.000e+00 -108.829 -109.153 -0.324 (0) -S(6) 1.488e-02 - SO4-2 9.967e-03 4.706e-03 -2.001 -2.327 -0.326 16.91 - CaSO4 4.910e-03 4.955e-03 -2.309 -2.305 0.004 8.31 - HSO4- 2.338e-07 1.928e-07 -6.631 -6.715 -0.084 41.55 - CaHSO4+ 1.348e-08 1.112e-08 -7.870 -7.954 -0.084 (0) + HS- 0.000e+00 0.000e+00 -103.247 -103.335 -0.087 21.34 + H2S 0.000e+00 0.000e+00 -103.393 -103.389 0.004 37.25 + S-2 0.000e+00 0.000e+00 -108.394 -108.717 -0.323 (0) +S(6) 1.470e-02 + SO4-2 9.866e-03 4.672e-03 -2.006 -2.330 -0.325 16.90 + CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31 + HSO4- 2.323e-07 1.918e-07 -6.634 -6.717 -0.083 41.55 + CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0) ------------------------------Saturation indices------------------------------- @@ -2759,11 +2759,11 @@ S(6) 1.488e-02 Anhydrite 0.00 -4.65 -4.65 CaSO4 Gypsum -0.01 -4.65 -4.64 CaSO4:2H2O - H2(g) -31.19 -34.33 -3.14 H2 + H2(g) -31.08 -34.22 -3.14 H2 H2O(g) -0.79 -0.00 0.79 H2O - H2S(g) -102.53 -110.47 -7.94 H2S - O2(g) -11.60 -14.65 -3.05 O2 - Sulfur -76.99 -72.77 4.23 S + H2S(g) -102.09 -110.03 -7.94 H2S + O2(g) -11.82 -14.87 -3.05 O2 + Sulfur -76.66 -72.44 4.23 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2779,25 +2779,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.66 -4.66 1.000e+00 1.985e+00 9.849e-01 -Gypsum -0.02 -4.66 -4.64 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.67 -4.67 1.000e+00 1.985e+00 9.851e-01 +Gypsum -0.02 -4.67 -4.64 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.458e-02 1.511e-02 - S 1.458e-02 1.511e-02 + Ca 1.441e-02 1.493e-02 + S 1.441e-02 1.493e-02 ----------------------------Description of solution---------------------------- pH = 6.690 Charge balance pe = 8.718 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 57 oC) = 3651 - Density (g/cm3) = 0.98663 - Volume (L) = 1.05314 + Specific Conductance (uS/cm, 57 oC) = 3618 + Density (g/cm3) = 0.98661 + Volume (L) = 1.05312 Activity of water = 1.000 - Ionic strength = 3.914e-02 + Ionic strength = 3.874e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -2807,41 +2807,41 @@ Gypsum -0.02 -4.66 -4.64 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 - Total O = 5.756664e+01 + Total O = 5.756593e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.906e-07 4.014e-07 -6.309 -6.396 -0.087 -3.64 - H+ 2.381e-07 2.040e-07 -6.623 -6.690 -0.067 0.00 + OH- 4.893e-07 4.006e-07 -6.310 -6.397 -0.087 -3.64 + H+ 2.385e-07 2.043e-07 -6.623 -6.690 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.30 -Ca 1.458e-02 - Ca+2 9.784e-03 4.724e-03 -2.009 -2.326 -0.316 -17.70 - CaSO4 4.796e-03 4.839e-03 -2.319 -2.315 0.004 8.32 - CaHSO4+ 1.376e-08 1.136e-08 -7.862 -7.945 -0.083 (0) - CaOH+ 4.654e-09 3.843e-09 -8.332 -8.415 -0.083 (0) -H(0) 1.607e-34 - H2 8.034e-35 8.107e-35 -34.095 -34.091 0.004 28.58 -O(0) 2.662e-15 - O2 1.331e-15 1.343e-15 -14.876 -14.872 0.004 32.25 +Ca 1.441e-02 + Ca+2 9.684e-03 4.689e-03 -2.014 -2.329 -0.315 -17.70 + CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32 + CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0) + CaOH+ 4.607e-09 3.806e-09 -8.337 -8.419 -0.083 (0) +H(0) 1.610e-34 + H2 8.048e-35 8.120e-35 -34.094 -34.090 0.004 28.58 +O(0) 2.654e-15 + O2 1.327e-15 1.339e-15 -14.877 -14.873 0.004 32.25 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.824 -102.911 -0.087 21.33 - H2S 0.000e+00 0.000e+00 -102.966 -102.962 0.004 37.25 - S-2 0.000e+00 0.000e+00 -107.956 -108.279 -0.323 (0) -S(6) 1.458e-02 - SO4-2 9.784e-03 4.638e-03 -2.009 -2.334 -0.324 16.90 - CaSO4 4.796e-03 4.839e-03 -2.319 -2.315 0.004 8.32 - HSO4- 2.422e-07 2.000e-07 -6.616 -6.699 -0.083 41.56 - CaHSO4+ 1.376e-08 1.136e-08 -7.862 -7.945 -0.083 (0) + HS- 0.000e+00 0.000e+00 -102.824 -102.910 -0.087 21.33 + H2S 0.000e+00 0.000e+00 -102.965 -102.961 0.004 37.25 + S-2 0.000e+00 0.000e+00 -107.958 -108.279 -0.321 (0) +S(6) 1.441e-02 + SO4-2 9.684e-03 4.603e-03 -2.014 -2.337 -0.323 16.89 + CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32 + HSO4- 2.407e-07 1.989e-07 -6.619 -6.701 -0.083 41.56 + CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(330 K, 1 atm) - Anhydrite 0.00 -4.66 -4.66 CaSO4 - Gypsum -0.02 -4.66 -4.64 CaSO4:2H2O + Anhydrite 0.00 -4.67 -4.67 CaSO4 + Gypsum -0.02 -4.67 -4.64 CaSO4:2H2O H2(g) -30.95 -34.09 -3.14 H2 H2O(g) -0.77 -0.00 0.77 H2O H2S(g) -101.66 -109.60 -7.94 H2S @@ -2862,25 +2862,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.67 -4.67 1.000e+00 1.985e+00 9.852e-01 -Gypsum -0.03 -4.67 -4.64 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.68 -4.68 1.000e+00 1.985e+00 9.854e-01 +Gypsum -0.03 -4.68 -4.65 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.429e-02 1.480e-02 - S 1.429e-02 1.480e-02 + Ca 1.412e-02 1.463e-02 + S 1.412e-02 1.463e-02 ----------------------------Description of solution---------------------------- - pH = 6.680 Charge balance - pe = 8.661 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 58 oC) = 3645 - Density (g/cm3) = 0.98609 - Volume (L) = 1.05365 + pH = 6.679 Charge balance + pe = 8.662 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 58 oC) = 3612 + Density (g/cm3) = 0.98607 + Volume (L) = 1.05364 Activity of water = 1.000 - Ionic strength = 3.842e-02 + Ionic strength = 3.802e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -2890,41 +2890,41 @@ Gypsum -0.03 -4.67 -4.64 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 - Total O = 5.756543e+01 + Total O = 5.756472e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.055e-07 4.140e-07 -6.296 -6.383 -0.087 -3.66 - H+ 2.439e-07 2.090e-07 -6.613 -6.680 -0.067 0.00 + OH- 5.041e-07 4.132e-07 -6.298 -6.384 -0.086 -3.66 + H+ 2.442e-07 2.094e-07 -6.612 -6.679 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31 -Ca 1.429e-02 - Ca+2 9.604e-03 4.653e-03 -2.018 -2.332 -0.315 -17.72 - CaSO4 4.683e-03 4.725e-03 -2.329 -2.326 0.004 8.34 - CaHSO4+ 1.403e-08 1.160e-08 -7.853 -7.936 -0.083 (0) - CaOH+ 4.469e-09 3.694e-09 -8.350 -8.433 -0.083 (0) -H(0) 2.176e-34 - H2 1.088e-34 1.098e-34 -33.963 -33.960 0.004 28.58 -O(0) 2.658e-15 - O2 1.329e-15 1.341e-15 -14.876 -14.873 0.004 32.29 +Ca 1.412e-02 + Ca+2 9.505e-03 4.618e-03 -2.022 -2.336 -0.314 -17.72 + CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34 + CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0) + CaOH+ 4.424e-09 3.658e-09 -8.354 -8.437 -0.082 (0) +H(0) 2.175e-34 + H2 1.088e-34 1.097e-34 -33.964 -33.960 0.004 28.58 +O(0) 2.660e-15 + O2 1.330e-15 1.342e-15 -14.876 -14.872 0.004 32.29 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.400 -102.487 -0.087 21.32 - H2S 0.000e+00 0.000e+00 -102.537 -102.533 0.004 37.25 - S-2 0.000e+00 0.000e+00 -107.520 -107.841 -0.321 (0) -S(6) 1.429e-02 - SO4-2 9.604e-03 4.569e-03 -2.018 -2.340 -0.323 16.88 - CaSO4 4.683e-03 4.725e-03 -2.329 -2.326 0.004 8.34 - HSO4- 2.508e-07 2.073e-07 -6.601 -6.683 -0.083 41.57 - CaHSO4+ 1.403e-08 1.160e-08 -7.853 -7.936 -0.083 (0) + HS- 0.000e+00 0.000e+00 -102.403 -102.490 -0.086 21.32 + H2S 0.000e+00 0.000e+00 -102.539 -102.535 0.004 37.25 + S-2 0.000e+00 0.000e+00 -107.525 -107.845 -0.320 (0) +S(6) 1.412e-02 + SO4-2 9.504e-03 4.535e-03 -2.022 -2.343 -0.321 16.88 + CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34 + HSO4- 2.493e-07 2.061e-07 -6.603 -6.686 -0.082 41.57 + CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(331 K, 1 atm) - Anhydrite 0.00 -4.67 -4.67 CaSO4 - Gypsum -0.03 -4.67 -4.64 CaSO4:2H2O + Anhydrite 0.00 -4.68 -4.68 CaSO4 + Gypsum -0.03 -4.68 -4.65 CaSO4:2H2O H2(g) -30.82 -33.96 -3.14 H2 H2O(g) -0.75 -0.00 0.75 H2O H2S(g) -101.23 -109.17 -7.94 H2S @@ -2945,25 +2945,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.69 -4.69 1.000e+00 1.985e+00 9.855e-01 +Anhydrite 0.00 -4.69 -4.69 1.000e+00 1.986e+00 9.857e-01 Gypsum -0.04 -4.69 -4.65 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.400e-02 1.450e-02 - S 1.400e-02 1.450e-02 + Ca 1.383e-02 1.433e-02 + S 1.383e-02 1.433e-02 ----------------------------Description of solution---------------------------- pH = 6.669 Charge balance - pe = 8.604 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 59 oC) = 3639 - Density (g/cm3) = 0.98555 - Volume (L) = 1.05417 + pe = 8.605 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 59 oC) = 3605 + Density (g/cm3) = 0.98553 + Volume (L) = 1.05416 Activity of water = 1.000 - Ionic strength = 3.771e-02 + Ionic strength = 3.731e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -2973,34 +2973,34 @@ Gypsum -0.04 -4.69 -4.65 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 - Total O = 5.756424e+01 + Total O = 5.756354e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.206e-07 4.269e-07 -6.283 -6.370 -0.086 -3.68 - H+ 2.497e-07 2.141e-07 -6.603 -6.669 -0.067 0.00 + OH- 5.192e-07 4.261e-07 -6.285 -6.370 -0.086 -3.68 + H+ 2.500e-07 2.145e-07 -6.602 -6.669 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31 -Ca 1.400e-02 - Ca+2 9.427e-03 4.583e-03 -2.026 -2.339 -0.313 -17.74 - CaSO4 4.573e-03 4.613e-03 -2.340 -2.336 0.004 8.36 - CaHSO4+ 1.431e-08 1.184e-08 -7.844 -7.927 -0.082 (0) - CaOH+ 4.293e-09 3.551e-09 -8.367 -8.450 -0.082 (0) -H(0) 2.944e-34 - H2 1.472e-34 1.485e-34 -33.832 -33.828 0.004 28.58 -O(0) 2.648e-15 - O2 1.324e-15 1.336e-15 -14.878 -14.874 0.004 32.34 +Ca 1.383e-02 + Ca+2 9.328e-03 4.548e-03 -2.030 -2.342 -0.312 -17.74 + CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36 + CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0) + CaOH+ 4.249e-09 3.517e-09 -8.372 -8.454 -0.082 (0) +H(0) 2.946e-34 + H2 1.473e-34 1.486e-34 -33.832 -33.828 0.004 28.58 +O(0) 2.646e-15 + O2 1.323e-15 1.334e-15 -14.878 -14.875 0.004 32.34 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.977 -102.063 -0.086 21.32 - H2S 0.000e+00 0.000e+00 -102.109 -102.105 0.004 37.25 - S-2 0.000e+00 0.000e+00 -107.084 -107.404 -0.319 (0) -S(6) 1.400e-02 - SO4-2 9.427e-03 4.502e-03 -2.026 -2.347 -0.321 16.86 - CaSO4 4.573e-03 4.613e-03 -2.340 -2.336 0.004 8.36 - HSO4- 2.598e-07 2.149e-07 -6.585 -6.668 -0.082 41.58 - CaHSO4+ 1.431e-08 1.184e-08 -7.844 -7.927 -0.082 (0) + HS- 0.000e+00 0.000e+00 -101.979 -102.065 -0.086 21.31 + H2S 0.000e+00 0.000e+00 -102.110 -102.106 0.004 37.25 + S-2 0.000e+00 0.000e+00 -107.088 -107.406 -0.318 (0) +S(6) 1.383e-02 + SO4-2 9.328e-03 4.468e-03 -2.030 -2.350 -0.320 16.86 + CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36 + HSO4- 2.581e-07 2.137e-07 -6.588 -6.670 -0.082 41.58 + CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0) ------------------------------Saturation indices------------------------------- @@ -3010,7 +3010,7 @@ S(6) 1.400e-02 Gypsum -0.04 -4.69 -4.65 CaSO4:2H2O H2(g) -30.69 -33.83 -3.14 H2 H2O(g) -0.73 -0.00 0.73 H2O - H2S(g) -100.79 -108.73 -7.94 H2S + H2S(g) -100.80 -108.73 -7.94 H2S O2(g) -11.81 -14.87 -3.06 O2 Sulfur -75.73 -71.56 4.17 S @@ -3028,25 +3028,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.70 -4.70 1.000e+00 1.986e+00 9.858e-01 -Gypsum -0.05 -4.70 -4.65 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.71 -4.71 1.000e+00 1.986e+00 9.860e-01 +Gypsum -0.05 -4.71 -4.65 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.372e-02 1.421e-02 - S 1.372e-02 1.421e-02 + Ca 1.355e-02 1.404e-02 + S 1.355e-02 1.404e-02 ----------------------------Description of solution---------------------------- - pH = 6.659 Charge balance - pe = 8.548 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 60 oC) = 3631 - Density (g/cm3) = 0.98500 - Volume (L) = 1.05470 + pH = 6.658 Charge balance + pe = 8.580 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 60 oC) = 3597 + Density (g/cm3) = 0.98498 + Volume (L) = 1.05469 Activity of water = 1.000 - Ionic strength = 3.701e-02 + Ionic strength = 3.662e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -3056,46 +3056,46 @@ Gypsum -0.05 -4.70 -4.65 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 - Total O = 5.756306e+01 + Total O = 5.756238e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.361e-07 4.401e-07 -6.271 -6.356 -0.086 -3.70 - H+ 2.556e-07 2.193e-07 -6.593 -6.659 -0.067 0.00 + OH- 5.346e-07 4.392e-07 -6.272 -6.357 -0.085 -3.70 + H+ 2.559e-07 2.197e-07 -6.592 -6.658 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.32 -Ca 1.372e-02 - Ca+2 9.253e-03 4.514e-03 -2.034 -2.345 -0.312 -17.76 - CaSO4 4.465e-03 4.503e-03 -2.350 -2.346 0.004 8.37 - CaHSO4+ 1.459e-08 1.208e-08 -7.836 -7.918 -0.082 (0) - CaOH+ 4.125e-09 3.415e-09 -8.385 -8.467 -0.082 (0) -H(0) 3.969e-34 - H2 1.984e-34 2.001e-34 -33.702 -33.699 0.004 28.58 -O(0) 2.649e-15 - O2 1.324e-15 1.336e-15 -14.878 -14.874 0.004 32.38 +Ca 1.355e-02 + Ca+2 9.155e-03 4.478e-03 -2.038 -2.349 -0.311 -17.76 + CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37 + CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0) + CaOH+ 4.081e-09 3.382e-09 -8.389 -8.471 -0.082 (0) +H(0) 3.436e-34 + H2 1.718e-34 1.733e-34 -33.765 -33.761 0.004 28.58 +O(0) 3.534e-15 + O2 1.767e-15 1.782e-15 -14.753 -14.749 0.004 32.38 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.560 -101.645 -0.086 21.31 - H2S 0.000e+00 0.000e+00 -101.687 -101.683 0.004 37.26 - S-2 0.000e+00 0.000e+00 -106.655 -106.973 -0.318 (0) -S(6) 1.372e-02 - SO4-2 9.252e-03 4.435e-03 -2.034 -2.353 -0.319 16.84 - CaSO4 4.465e-03 4.503e-03 -2.350 -2.346 0.004 8.37 - HSO4- 2.689e-07 2.227e-07 -6.570 -6.652 -0.082 41.58 - CaHSO4+ 1.459e-08 1.208e-08 -7.836 -7.918 -0.082 (0) + HS- 0.000e+00 0.000e+00 -101.813 -101.898 -0.085 21.30 + H2S 0.000e+00 0.000e+00 -101.939 -101.935 0.004 37.26 + S-2 0.000e+00 0.000e+00 -106.910 -107.226 -0.317 (0) +S(6) 1.355e-02 + SO4-2 9.154e-03 4.402e-03 -2.038 -2.356 -0.318 16.83 + CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37 + HSO4- 2.672e-07 2.214e-07 -6.573 -6.655 -0.082 41.58 + CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(333 K, 1 atm) - Anhydrite 0.00 -4.70 -4.70 CaSO4 - Gypsum -0.05 -4.70 -4.65 CaSO4:2H2O - H2(g) -30.56 -33.70 -3.14 H2 + Anhydrite 0.00 -4.71 -4.71 CaSO4 + Gypsum -0.05 -4.71 -4.65 CaSO4:2H2O + H2(g) -30.62 -33.76 -3.14 H2 H2O(g) -0.71 -0.00 0.71 H2O - H2S(g) -100.37 -108.30 -7.94 H2S - O2(g) -11.81 -14.87 -3.06 O2 - Sulfur -75.42 -71.27 4.15 S + H2S(g) -100.62 -108.56 -7.94 H2S + O2(g) -11.68 -14.75 -3.06 O2 + Sulfur -75.61 -71.46 4.15 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3111,25 +3111,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.71 -4.71 1.000e+00 1.986e+00 9.861e-01 -Gypsum -0.06 -4.71 -4.66 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.72 -4.72 1.000e+00 1.986e+00 9.862e-01 +Gypsum -0.06 -4.72 -4.66 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.344e-02 1.392e-02 - S 1.344e-02 1.392e-02 + Ca 1.328e-02 1.375e-02 + S 1.328e-02 1.375e-02 ----------------------------Description of solution---------------------------- - pH = 6.649 Charge balance + pH = 6.648 Charge balance pe = 8.492 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 61 oC) = 3623 - Density (g/cm3) = 0.98444 - Volume (L) = 1.05523 + Specific Conductance (uS/cm, 61 oC) = 3589 + Density (g/cm3) = 0.98442 + Volume (L) = 1.05522 Activity of water = 1.000 - Ionic strength = 3.632e-02 + Ionic strength = 3.594e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -3139,45 +3139,45 @@ Gypsum -0.06 -4.71 -4.66 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 - Total O = 5.756191e+01 + Total O = 5.756123e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.520e-07 4.536e-07 -6.258 -6.343 -0.085 -3.73 - H+ 2.615e-07 2.245e-07 -6.583 -6.649 -0.066 0.00 + OH- 5.504e-07 4.527e-07 -6.259 -6.344 -0.085 -3.73 + H+ 2.619e-07 2.250e-07 -6.582 -6.648 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.33 -Ca 1.344e-02 - Ca+2 9.081e-03 4.445e-03 -2.042 -2.352 -0.310 -17.78 - CaSO4 4.359e-03 4.395e-03 -2.361 -2.357 0.004 8.39 - CaHSO4+ 1.488e-08 1.233e-08 -7.827 -7.909 -0.082 (0) - CaOH+ 3.964e-09 3.285e-09 -8.402 -8.484 -0.082 (0) -H(0) 5.341e-34 - H2 2.670e-34 2.693e-34 -33.573 -33.570 0.004 28.58 -O(0) 2.649e-15 - O2 1.324e-15 1.336e-15 -14.878 -14.874 0.004 32.42 +Ca 1.328e-02 + Ca+2 8.984e-03 4.410e-03 -2.047 -2.356 -0.309 -17.78 + CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39 + CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0) + CaOH+ 3.922e-09 3.252e-09 -8.407 -8.488 -0.081 (0) +H(0) 5.346e-34 + H2 2.673e-34 2.695e-34 -33.573 -33.569 0.004 28.58 +O(0) 2.644e-15 + O2 1.322e-15 1.333e-15 -14.879 -14.875 0.004 32.42 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.145 -101.230 -0.085 21.29 + HS- 0.000e+00 0.000e+00 -101.147 -101.231 -0.085 21.29 H2S 0.000e+00 0.000e+00 -101.267 -101.263 0.004 37.26 - S-2 0.000e+00 0.000e+00 -106.228 -106.544 -0.316 (0) -S(6) 1.344e-02 - SO4-2 9.081e-03 4.370e-03 -2.042 -2.360 -0.318 16.81 - CaSO4 4.359e-03 4.395e-03 -2.361 -2.357 0.004 8.39 - HSO4- 2.784e-07 2.307e-07 -6.555 -6.637 -0.082 41.59 - CaHSO4+ 1.488e-08 1.233e-08 -7.827 -7.909 -0.082 (0) + S-2 0.000e+00 0.000e+00 -106.231 -106.546 -0.315 (0) +S(6) 1.328e-02 + SO4-2 8.984e-03 4.336e-03 -2.047 -2.363 -0.316 16.81 + CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39 + HSO4- 2.766e-07 2.294e-07 -6.558 -6.639 -0.081 41.59 + CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(334 K, 1 atm) - Anhydrite 0.00 -4.71 -4.71 CaSO4 - Gypsum -0.06 -4.71 -4.66 CaSO4:2H2O + Anhydrite 0.00 -4.72 -4.72 CaSO4 + Gypsum -0.06 -4.72 -4.66 CaSO4:2H2O H2(g) -30.43 -33.57 -3.14 H2 H2O(g) -0.69 -0.00 0.69 H2O H2S(g) -99.94 -107.88 -7.94 H2S - O2(g) -11.81 -14.87 -3.07 O2 + O2(g) -11.81 -14.88 -3.07 O2 Sulfur -75.11 -70.98 4.13 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -3194,25 +3194,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.72 -4.72 1.000e+00 1.986e+00 9.864e-01 +Anhydrite 0.00 -4.73 -4.73 1.000e+00 1.987e+00 9.865e-01 Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.317e-02 1.364e-02 - S 1.317e-02 1.364e-02 + Ca 1.300e-02 1.347e-02 + S 1.300e-02 1.347e-02 ----------------------------Description of solution---------------------------- - pH = 6.639 Charge balance - pe = 8.436 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 62 oC) = 3615 - Density (g/cm3) = 0.98388 - Volume (L) = 1.05578 + pH = 6.638 Charge balance + pe = 8.437 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 62 oC) = 3580 + Density (g/cm3) = 0.98386 + Volume (L) = 1.05577 Activity of water = 1.000 - Ionic strength = 3.565e-02 + Ionic strength = 3.526e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -3222,40 +3222,40 @@ Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 - Total O = 5.756078e+01 + Total O = 5.756010e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.681e-07 4.674e-07 -6.246 -6.330 -0.085 -3.75 - H+ 2.675e-07 2.298e-07 -6.573 -6.639 -0.066 0.00 + OH- 5.665e-07 4.664e-07 -6.247 -6.331 -0.084 -3.75 + H+ 2.679e-07 2.303e-07 -6.572 -6.638 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.34 -Ca 1.317e-02 - Ca+2 8.912e-03 4.378e-03 -2.050 -2.359 -0.309 -17.80 - CaSO4 4.254e-03 4.289e-03 -2.371 -2.368 0.004 8.41 - CaHSO4+ 1.516e-08 1.258e-08 -7.819 -7.900 -0.081 (0) - CaOH+ 3.810e-09 3.160e-09 -8.419 -8.500 -0.081 (0) +Ca 1.300e-02 + Ca+2 8.816e-03 4.343e-03 -2.055 -2.362 -0.308 -17.80 + CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41 + CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0) + CaOH+ 3.769e-09 3.128e-09 -8.424 -8.505 -0.081 (0) H(0) 7.170e-34 - H2 3.585e-34 3.615e-34 -33.446 -33.442 0.004 28.58 -O(0) 2.652e-15 - O2 1.326e-15 1.337e-15 -14.877 -14.874 0.004 32.47 + H2 3.585e-34 3.614e-34 -33.446 -33.442 0.004 28.58 +O(0) 2.653e-15 + O2 1.327e-15 1.337e-15 -14.877 -14.874 0.004 32.47 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -100.734 -100.819 -0.085 21.28 - H2S 0.000e+00 0.000e+00 -100.851 -100.847 0.004 37.26 - S-2 0.000e+00 0.000e+00 -105.805 -106.119 -0.315 (0) -S(6) 1.317e-02 - SO4-2 8.912e-03 4.304e-03 -2.050 -2.366 -0.316 16.79 - CaSO4 4.254e-03 4.289e-03 -2.371 -2.368 0.004 8.41 - HSO4- 2.881e-07 2.389e-07 -6.541 -6.622 -0.081 41.59 - CaHSO4+ 1.516e-08 1.258e-08 -7.819 -7.900 -0.081 (0) + HS- 0.000e+00 0.000e+00 -100.737 -100.822 -0.084 21.28 + H2S 0.000e+00 0.000e+00 -100.853 -100.849 0.004 37.26 + S-2 0.000e+00 0.000e+00 -105.810 -106.123 -0.313 (0) +S(6) 1.300e-02 + SO4-2 8.816e-03 4.271e-03 -2.055 -2.369 -0.315 16.78 + CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41 + HSO4- 2.862e-07 2.376e-07 -6.543 -6.624 -0.081 41.59 + CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(335 K, 1 atm) - Anhydrite 0.00 -4.72 -4.72 CaSO4 + Anhydrite 0.00 -4.73 -4.73 CaSO4 Gypsum -0.07 -4.73 -4.66 CaSO4:2H2O H2(g) -30.30 -33.44 -3.14 H2 H2O(g) -0.67 -0.00 0.67 H2O @@ -3277,74 +3277,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.74 -4.74 1.000e+00 1.987e+00 9.866e-01 -Gypsum -0.08 -4.74 -4.66 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.75 -4.75 1.000e+00 1.987e+00 9.868e-01 +Gypsum -0.08 -4.75 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.290e-02 1.336e-02 - S 1.290e-02 1.336e-02 + Ca 1.274e-02 1.320e-02 + S 1.274e-02 1.320e-02 ----------------------------Description of solution---------------------------- - pH = 6.629 Charge balance - pe = 8.338 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 63 oC) = 3605 - Density (g/cm3) = 0.98332 - Volume (L) = 1.05633 + pH = 6.628 Charge balance + pe = 8.383 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 63 oC) = 3570 + Density (g/cm3) = 0.98330 + Volume (L) = 1.05632 Activity of water = 1.000 - Ionic strength = 3.498e-02 + Ionic strength = 3.460e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 63.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 16 Total H = 1.150124e+02 - Total O = 5.755967e+01 + Total O = 5.755900e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.846e-07 4.815e-07 -6.233 -6.317 -0.084 -3.78 - H+ 2.736e-07 2.352e-07 -6.563 -6.629 -0.066 0.00 + OH- 5.829e-07 4.805e-07 -6.234 -6.318 -0.084 -3.78 + H+ 2.740e-07 2.357e-07 -6.562 -6.628 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.35 -Ca 1.290e-02 - Ca+2 8.746e-03 4.311e-03 -2.058 -2.365 -0.307 -17.82 - CaSO4 4.152e-03 4.185e-03 -2.382 -2.378 0.003 8.42 - CaHSO4+ 1.545e-08 1.282e-08 -7.811 -7.892 -0.081 (0) - CaOH+ 3.663e-09 3.041e-09 -8.436 -8.517 -0.081 (0) -H(0) 1.170e-33 - H2 5.848e-34 5.895e-34 -33.233 -33.230 0.003 28.58 -O(0) 1.792e-15 - O2 8.962e-16 9.035e-16 -15.048 -15.044 0.003 32.51 +Ca 1.274e-02 + Ca+2 8.650e-03 4.276e-03 -2.063 -2.369 -0.306 -17.82 + CaSO4 4.086e-03 4.119e-03 -2.389 -2.385 0.003 8.42 + CaHSO4+ 1.522e-08 1.265e-08 -7.818 -7.898 -0.080 (0) + CaOH+ 3.623e-09 3.010e-09 -8.441 -8.521 -0.080 (0) +H(0) 9.558e-34 + H2 4.779e-34 4.817e-34 -33.321 -33.317 0.003 28.58 +O(0) 2.684e-15 + O2 1.342e-15 1.353e-15 -14.872 -14.869 0.003 32.51 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.985 -100.069 -0.084 21.27 - H2S 0.000e+00 0.000e+00 -100.096 -100.092 0.003 37.26 - S-2 0.000e+00 0.000e+00 -105.043 -105.356 -0.313 (0) -S(6) 1.290e-02 - SO4-2 8.746e-03 4.240e-03 -2.058 -2.373 -0.314 16.76 - CaSO4 4.152e-03 4.185e-03 -2.382 -2.378 0.003 8.42 - HSO4- 2.980e-07 2.474e-07 -6.526 -6.607 -0.081 41.59 - CaHSO4+ 1.545e-08 1.282e-08 -7.811 -7.892 -0.081 (0) + HS- 0.000e+00 0.000e+00 -100.338 -100.422 -0.084 21.27 + H2S 0.000e+00 0.000e+00 -100.448 -100.445 0.003 37.26 + S-2 0.000e+00 0.000e+00 -105.398 -105.710 -0.312 (0) +S(6) 1.274e-02 + SO4-2 8.650e-03 4.207e-03 -2.063 -2.376 -0.313 16.75 + CaSO4 4.086e-03 4.119e-03 -2.389 -2.385 0.003 8.42 + HSO4- 2.961e-07 2.460e-07 -6.529 -6.609 -0.080 41.59 + CaHSO4+ 1.522e-08 1.265e-08 -7.818 -7.898 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(336 K, 1 atm) - Anhydrite 0.00 -4.74 -4.74 CaSO4 - Gypsum -0.08 -4.74 -4.66 CaSO4:2H2O - H2(g) -30.09 -33.23 -3.14 H2 + Anhydrite 0.00 -4.75 -4.75 CaSO4 + Gypsum -0.08 -4.75 -4.67 CaSO4:2H2O + H2(g) -30.18 -33.32 -3.14 H2 H2O(g) -0.65 -0.00 0.65 H2O - H2S(g) -98.76 -106.70 -7.94 H2S - O2(g) -11.97 -15.04 -3.07 O2 - Sulfur -74.25 -70.16 4.09 S + H2S(g) -99.11 -107.05 -7.94 H2S + O2(g) -11.80 -14.87 -3.07 O2 + Sulfur -74.52 -70.42 4.09 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3360,25 +3360,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.75 -4.75 1.000e+00 1.987e+00 9.869e-01 -Gypsum -0.09 -4.75 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.76 -4.76 1.000e+00 1.987e+00 9.871e-01 +Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.263e-02 1.309e-02 - S 1.263e-02 1.309e-02 + Ca 1.247e-02 1.292e-02 + S 1.247e-02 1.292e-02 ----------------------------Description of solution---------------------------- - pH = 6.619 Charge balance - pe = 8.327 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 64 oC) = 3595 - Density (g/cm3) = 0.98275 - Volume (L) = 1.05688 + pH = 6.618 Charge balance + pe = 8.328 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 64 oC) = 3560 + Density (g/cm3) = 0.98273 + Volume (L) = 1.05687 Activity of water = 1.000 - Ionic strength = 3.433e-02 + Ionic strength = 3.395e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -3388,46 +3388,46 @@ Gypsum -0.09 -4.75 -4.67 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755857e+01 + Total O = 5.755791e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.014e-07 4.959e-07 -6.221 -6.305 -0.084 -3.81 - H+ 2.797e-07 2.406e-07 -6.553 -6.619 -0.065 0.00 + OH- 5.996e-07 4.948e-07 -6.222 -6.306 -0.083 -3.81 + H+ 2.802e-07 2.411e-07 -6.553 -6.618 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.36 -Ca 1.263e-02 - Ca+2 8.582e-03 4.245e-03 -2.066 -2.372 -0.306 -17.84 - CaSO4 4.051e-03 4.083e-03 -2.392 -2.389 0.003 8.44 - CaHSO4+ 1.573e-08 1.307e-08 -7.803 -7.884 -0.080 (0) - CaOH+ 3.522e-09 2.927e-09 -8.453 -8.534 -0.080 (0) -H(0) 1.281e-33 - H2 6.406e-34 6.457e-34 -33.193 -33.190 0.003 28.58 -O(0) 2.676e-15 - O2 1.338e-15 1.349e-15 -14.873 -14.870 0.003 32.55 +Ca 1.247e-02 + Ca+2 8.488e-03 4.210e-03 -2.071 -2.376 -0.305 -17.85 + CaSO4 3.986e-03 4.018e-03 -2.399 -2.396 0.003 8.44 + CaHSO4+ 1.550e-08 1.289e-08 -7.810 -7.890 -0.080 (0) + CaOH+ 3.483e-09 2.897e-09 -8.458 -8.538 -0.080 (0) +H(0) 1.277e-33 + H2 6.383e-34 6.433e-34 -33.195 -33.192 0.003 28.58 +O(0) 2.697e-15 + O2 1.348e-15 1.359e-15 -14.870 -14.867 0.003 32.55 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.926 -100.010 -0.084 21.26 - H2S 0.000e+00 0.000e+00 -100.032 -100.028 0.003 37.26 - S-2 0.000e+00 0.000e+00 -104.972 -105.283 -0.311 (0) -S(6) 1.263e-02 - SO4-2 8.582e-03 4.176e-03 -2.066 -2.379 -0.313 16.72 - CaSO4 4.051e-03 4.083e-03 -2.392 -2.389 0.003 8.44 - HSO4- 3.083e-07 2.562e-07 -6.511 -6.591 -0.080 41.60 - CaHSO4+ 1.573e-08 1.307e-08 -7.803 -7.884 -0.080 (0) + HS- 0.000e+00 0.000e+00 -99.935 -100.019 -0.083 21.25 + H2S 0.000e+00 0.000e+00 -100.040 -100.037 0.003 37.26 + S-2 0.000e+00 0.000e+00 -104.983 -105.293 -0.310 (0) +S(6) 1.247e-02 + SO4-2 8.488e-03 4.143e-03 -2.071 -2.383 -0.311 16.72 + CaSO4 3.986e-03 4.018e-03 -2.399 -2.396 0.003 8.44 + HSO4- 3.062e-07 2.547e-07 -6.514 -6.594 -0.080 41.59 + CaHSO4+ 1.550e-08 1.289e-08 -7.810 -7.890 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(337 K, 1 atm) - Anhydrite 0.00 -4.75 -4.75 CaSO4 - Gypsum -0.09 -4.75 -4.67 CaSO4:2H2O + Anhydrite 0.00 -4.76 -4.76 CaSO4 + Gypsum -0.09 -4.76 -4.67 CaSO4:2H2O H2(g) -30.05 -33.19 -3.14 H2 H2O(g) -0.63 -0.00 0.63 H2O - H2S(g) -98.69 -106.63 -7.93 H2S + H2S(g) -98.70 -106.64 -7.93 H2S O2(g) -11.79 -14.87 -3.08 O2 - Sulfur -74.21 -70.14 4.08 S + Sulfur -74.22 -70.14 4.08 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3443,25 +3443,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.76 -4.76 1.000e+00 1.987e+00 9.872e-01 -Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.77 -4.77 1.000e+00 1.987e+00 9.873e-01 +Gypsum -0.10 -4.77 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.237e-02 1.282e-02 - S 1.237e-02 1.282e-02 + Ca 1.222e-02 1.266e-02 + S 1.222e-02 1.266e-02 ----------------------------Description of solution---------------------------- - pH = 6.609 Charge balance - pe = 8.272 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 65 oC) = 3584 - Density (g/cm3) = 0.98217 - Volume (L) = 1.05745 + pH = 6.608 Charge balance + pe = 8.273 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 65 oC) = 3549 + Density (g/cm3) = 0.98215 + Volume (L) = 1.05744 Activity of water = 1.000 - Ionic strength = 3.369e-02 + Ionic strength = 3.331e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -3471,41 +3471,41 @@ Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755750e+01 + Total O = 5.755684e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.186e-07 5.106e-07 -6.209 -6.292 -0.083 -3.84 - H+ 2.859e-07 2.461e-07 -6.544 -6.609 -0.065 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.37 -Ca 1.237e-02 - Ca+2 8.422e-03 4.180e-03 -2.075 -2.379 -0.304 -17.87 - CaSO4 3.952e-03 3.983e-03 -2.403 -2.400 0.003 8.45 - CaHSO4+ 1.602e-08 1.333e-08 -7.795 -7.875 -0.080 (0) - CaOH+ 3.388e-09 2.818e-09 -8.470 -8.550 -0.080 (0) -H(0) 1.709e-33 - H2 8.547e-34 8.613e-34 -33.068 -33.065 0.003 28.58 -O(0) 2.685e-15 - O2 1.343e-15 1.353e-15 -14.872 -14.869 0.003 32.59 + OH- 6.167e-07 5.095e-07 -6.210 -6.293 -0.083 -3.84 + H+ 2.864e-07 2.466e-07 -6.543 -6.608 -0.065 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.37 +Ca 1.222e-02 + Ca+2 8.328e-03 4.145e-03 -2.079 -2.382 -0.303 -17.87 + CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45 + CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0) + CaOH+ 3.350e-09 2.789e-09 -8.475 -8.555 -0.080 (0) +H(0) 1.710e-33 + H2 8.552e-34 8.618e-34 -33.068 -33.065 0.003 28.58 +O(0) 2.683e-15 + O2 1.341e-15 1.352e-15 -14.872 -14.869 0.003 32.59 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.525 -99.608 -0.083 21.24 - H2S 0.000e+00 0.000e+00 -99.625 -99.622 0.003 37.26 - S-2 0.000e+00 0.000e+00 -104.558 -104.868 -0.310 (0) -S(6) 1.237e-02 - SO4-2 8.421e-03 4.114e-03 -2.075 -2.386 -0.311 16.68 - CaSO4 3.952e-03 3.983e-03 -2.403 -2.400 0.003 8.45 - HSO4- 3.188e-07 2.652e-07 -6.496 -6.576 -0.080 41.60 - CaHSO4+ 1.602e-08 1.333e-08 -7.795 -7.875 -0.080 (0) + HS- 0.000e+00 0.000e+00 -99.527 -99.610 -0.083 21.24 + H2S 0.000e+00 0.000e+00 -99.626 -99.622 0.003 37.26 + S-2 0.000e+00 0.000e+00 -104.562 -104.870 -0.308 (0) +S(6) 1.222e-02 + SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 16.68 + CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45 + HSO4- 3.167e-07 2.636e-07 -6.499 -6.579 -0.080 41.59 + CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(338 K, 1 atm) - Anhydrite 0.00 -4.76 -4.76 CaSO4 - Gypsum -0.09 -4.76 -4.67 CaSO4:2H2O + Anhydrite 0.00 -4.77 -4.77 CaSO4 + Gypsum -0.10 -4.77 -4.67 CaSO4:2H2O H2(g) -29.93 -33.06 -3.14 H2 H2O(g) -0.61 -0.00 0.61 H2O H2S(g) -98.28 -106.22 -7.93 H2S @@ -3526,25 +3526,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.78 -4.78 1.000e+00 1.987e+00 9.874e-01 -Gypsum -0.10 -4.78 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.79 -4.79 1.000e+00 1.988e+00 9.876e-01 +Gypsum -0.11 -4.79 -4.68 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.212e-02 1.256e-02 - S 1.212e-02 1.256e-02 + Ca 1.196e-02 1.239e-02 + S 1.196e-02 1.239e-02 ----------------------------Description of solution---------------------------- - pH = 6.599 Charge balance - pe = 8.218 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 66 oC) = 3573 - Density (g/cm3) = 0.98159 - Volume (L) = 1.05802 + pH = 6.598 Charge balance + pe = 8.219 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 66 oC) = 3537 + Density (g/cm3) = 0.98157 + Volume (L) = 1.05801 Activity of water = 1.000 - Ionic strength = 3.305e-02 + Ionic strength = 3.268e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -3554,41 +3554,41 @@ Gypsum -0.10 -4.78 -4.67 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755644e+01 + Total O = 5.755579e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.361e-07 5.256e-07 -6.197 -6.279 -0.083 -3.87 - H+ 2.922e-07 2.516e-07 -6.534 -6.599 -0.065 0.00 + OH- 6.341e-07 5.244e-07 -6.198 -6.280 -0.082 -3.87 + H+ 2.927e-07 2.522e-07 -6.534 -6.598 -0.065 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.38 -Ca 1.212e-02 - Ca+2 8.263e-03 4.115e-03 -2.083 -2.386 -0.303 -17.89 - CaSO4 3.856e-03 3.885e-03 -2.414 -2.411 0.003 8.47 - CaHSO4+ 1.631e-08 1.358e-08 -7.788 -7.867 -0.080 (0) - CaOH+ 3.259e-09 2.713e-09 -8.487 -8.566 -0.080 (0) -H(0) 2.280e-33 - H2 1.140e-33 1.149e-33 -32.943 -32.940 0.003 28.58 -O(0) 2.686e-15 - O2 1.343e-15 1.353e-15 -14.872 -14.869 0.003 32.63 +Ca 1.196e-02 + Ca+2 8.171e-03 4.081e-03 -2.088 -2.389 -0.301 -17.89 + CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47 + CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -0.079 (0) + CaOH+ 3.222e-09 2.685e-09 -8.492 -8.571 -0.079 (0) +H(0) 2.281e-33 + H2 1.141e-33 1.149e-33 -32.943 -32.940 0.003 28.58 +O(0) 2.683e-15 + O2 1.342e-15 1.352e-15 -14.872 -14.869 0.003 32.63 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.123 -99.206 -0.083 21.22 - H2S 0.000e+00 0.000e+00 -99.218 -99.215 0.003 37.27 - S-2 0.000e+00 0.000e+00 -104.144 -104.452 -0.308 (0) -S(6) 1.212e-02 - SO4-2 8.263e-03 4.051e-03 -2.083 -2.392 -0.310 16.64 - CaSO4 3.856e-03 3.885e-03 -2.414 -2.411 0.003 8.47 - HSO4- 3.297e-07 2.744e-07 -6.482 -6.562 -0.080 41.59 - CaHSO4+ 1.631e-08 1.358e-08 -7.788 -7.867 -0.080 (0) + HS- 0.000e+00 0.000e+00 -99.125 -99.208 -0.082 21.22 + H2S 0.000e+00 0.000e+00 -99.219 -99.215 0.003 37.27 + S-2 0.000e+00 0.000e+00 -104.148 -104.455 -0.307 (0) +S(6) 1.196e-02 + SO4-2 8.170e-03 4.018e-03 -2.088 -2.396 -0.308 16.64 + CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47 + HSO4- 3.274e-07 2.728e-07 -6.485 -6.564 -0.079 41.59 + CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -0.079 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(339 K, 1 atm) - Anhydrite 0.00 -4.78 -4.78 CaSO4 - Gypsum -0.10 -4.78 -4.67 CaSO4:2H2O + Anhydrite 0.00 -4.79 -4.79 CaSO4 + Gypsum -0.11 -4.79 -4.68 CaSO4:2H2O H2(g) -29.80 -32.94 -3.14 H2 H2O(g) -0.59 -0.00 0.59 H2O H2S(g) -97.87 -105.81 -7.93 H2S @@ -3609,25 +3609,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.79 -4.79 1.000e+00 1.988e+00 9.877e-01 -Gypsum -0.11 -4.79 -4.68 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.80 -4.80 1.000e+00 1.988e+00 9.879e-01 +Gypsum -0.12 -4.80 -4.68 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.187e-02 1.230e-02 - S 1.187e-02 1.230e-02 + Ca 1.171e-02 1.214e-02 + S 1.171e-02 1.214e-02 ----------------------------Description of solution---------------------------- - pH = 6.590 Charge balance - pe = 8.163 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 67 oC) = 3561 - Density (g/cm3) = 0.98101 - Volume (L) = 1.05860 + pH = 6.589 Charge balance + pe = 8.164 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 67 oC) = 3525 + Density (g/cm3) = 0.98099 + Volume (L) = 1.05859 Activity of water = 1.000 - Ionic strength = 3.243e-02 + Ionic strength = 3.206e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -3637,46 +3637,46 @@ Gypsum -0.11 -4.79 -4.68 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755540e+01 + Total O = 5.755476e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.539e-07 5.409e-07 -6.184 -6.267 -0.082 -3.90 - H+ 2.985e-07 2.572e-07 -6.525 -6.590 -0.065 0.00 + OH- 6.519e-07 5.397e-07 -6.186 -6.268 -0.082 -3.90 + H+ 2.990e-07 2.578e-07 -6.524 -6.589 -0.064 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.39 -Ca 1.187e-02 - Ca+2 8.108e-03 4.052e-03 -2.091 -2.392 -0.301 -17.92 - CaSO4 3.761e-03 3.789e-03 -2.425 -2.421 0.003 8.48 - CaHSO4+ 1.660e-08 1.383e-08 -7.780 -7.859 -0.079 (0) - CaOH+ 3.136e-09 2.613e-09 -8.504 -8.583 -0.079 (0) -H(0) 3.038e-33 - H2 1.519e-33 1.530e-33 -32.818 -32.815 0.003 28.58 -O(0) 2.684e-15 - O2 1.342e-15 1.352e-15 -14.872 -14.869 0.003 32.67 +Ca 1.171e-02 + Ca+2 8.016e-03 4.018e-03 -2.096 -2.396 -0.300 -17.92 + CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48 + CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -0.079 (0) + CaOH+ 3.100e-09 2.586e-09 -8.509 -8.587 -0.079 (0) +H(0) 3.035e-33 + H2 1.518e-33 1.529e-33 -32.819 -32.816 0.003 28.58 +O(0) 2.689e-15 + O2 1.344e-15 1.354e-15 -14.871 -14.868 0.003 32.67 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -98.723 -98.805 -0.082 21.21 - H2S 0.000e+00 0.000e+00 -98.812 -98.809 0.003 37.27 - S-2 0.000e+00 0.000e+00 -103.732 -104.038 -0.307 (0) -S(6) 1.187e-02 - SO4-2 8.107e-03 3.990e-03 -2.091 -2.399 -0.308 16.60 - CaSO4 3.761e-03 3.789e-03 -2.425 -2.421 0.003 8.48 - HSO4- 3.408e-07 2.840e-07 -6.468 -6.547 -0.079 41.59 - CaHSO4+ 1.660e-08 1.383e-08 -7.780 -7.859 -0.079 (0) + HS- 0.000e+00 0.000e+00 -98.728 -98.810 -0.082 21.21 + H2S 0.000e+00 0.000e+00 -98.816 -98.812 0.003 37.27 + S-2 0.000e+00 0.000e+00 -103.738 -104.044 -0.305 (0) +S(6) 1.171e-02 + SO4-2 8.015e-03 3.957e-03 -2.096 -2.403 -0.307 16.59 + CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48 + HSO4- 3.384e-07 2.823e-07 -6.471 -6.549 -0.079 41.59 + CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -0.079 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(340 K, 1 atm) - Anhydrite 0.00 -4.79 -4.79 CaSO4 - Gypsum -0.11 -4.79 -4.68 CaSO4:2H2O + Anhydrite 0.00 -4.80 -4.80 CaSO4 + Gypsum -0.12 -4.80 -4.68 CaSO4:2H2O H2(g) -29.68 -32.82 -3.14 H2 H2O(g) -0.57 -0.00 0.57 H2O - H2S(g) -97.46 -105.40 -7.93 H2S + H2S(g) -97.47 -105.40 -7.93 H2S O2(g) -11.79 -14.87 -3.08 O2 - Sulfur -73.33 -69.30 4.02 S + Sulfur -73.33 -69.31 4.02 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3692,25 +3692,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.80 -4.80 1.000e+00 1.988e+00 9.880e-01 -Gypsum -0.12 -4.81 -4.68 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.81 -4.81 1.000e+00 1.988e+00 9.881e-01 +Gypsum -0.13 -4.81 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.162e-02 1.204e-02 - S 1.162e-02 1.204e-02 + Ca 1.147e-02 1.188e-02 + S 1.147e-02 1.188e-02 ----------------------------Description of solution---------------------------- - pH = 6.580 Charge balance - pe = 8.109 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 68 oC) = 3548 - Density (g/cm3) = 0.98042 - Volume (L) = 1.05918 + pH = 6.579 Charge balance + pe = 8.110 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 68 oC) = 3512 + Density (g/cm3) = 0.98040 + Volume (L) = 1.05917 Activity of water = 1.000 - Ionic strength = 3.182e-02 + Ionic strength = 3.145e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -3720,44 +3720,44 @@ Gypsum -0.12 -4.81 -4.68 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755438e+01 + Total O = 5.755375e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.721e-07 5.565e-07 -6.173 -6.254 -0.082 -3.93 - H+ 3.048e-07 2.628e-07 -6.516 -6.580 -0.064 0.00 + OH- 6.700e-07 5.553e-07 -6.174 -6.255 -0.082 -3.93 + H+ 3.054e-07 2.634e-07 -6.515 -6.579 -0.064 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.40 -Ca 1.162e-02 - Ca+2 7.955e-03 3.989e-03 -2.099 -2.399 -0.300 -17.94 - CaSO4 3.668e-03 3.695e-03 -2.436 -2.432 0.003 8.50 - CaHSO4+ 1.689e-08 1.409e-08 -7.772 -7.851 -0.079 (0) - CaOH+ 3.019e-09 2.518e-09 -8.520 -8.599 -0.079 (0) -H(0) 4.043e-33 - H2 2.021e-33 2.036e-33 -32.694 -32.691 0.003 28.58 +Ca 1.147e-02 + Ca+2 7.864e-03 3.955e-03 -2.104 -2.403 -0.298 -17.95 + CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50 + CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0) + CaOH+ 2.984e-09 2.491e-09 -8.525 -8.604 -0.078 (0) +H(0) 4.044e-33 + H2 2.022e-33 2.036e-33 -32.694 -32.691 0.003 28.58 O(0) 2.678e-15 O2 1.339e-15 1.349e-15 -14.873 -14.870 0.003 32.71 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -98.324 -98.406 -0.082 21.19 - H2S 0.000e+00 0.000e+00 -98.408 -98.405 0.003 37.27 - S-2 0.000e+00 0.000e+00 -103.321 -103.626 -0.305 (0) -S(6) 1.162e-02 - SO4-2 7.954e-03 3.929e-03 -2.099 -2.406 -0.306 16.55 - CaSO4 3.668e-03 3.695e-03 -2.436 -2.432 0.003 8.50 - HSO4- 3.522e-07 2.938e-07 -6.453 -6.532 -0.079 41.59 - CaHSO4+ 1.689e-08 1.409e-08 -7.772 -7.851 -0.079 (0) + HS- 0.000e+00 0.000e+00 -98.327 -98.409 -0.082 21.19 + H2S 0.000e+00 0.000e+00 -98.410 -98.407 0.003 37.27 + S-2 0.000e+00 0.000e+00 -103.326 -103.630 -0.304 (0) +S(6) 1.147e-02 + SO4-2 7.863e-03 3.896e-03 -2.104 -2.409 -0.305 16.55 + CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50 + HSO4- 3.498e-07 2.920e-07 -6.456 -6.535 -0.078 41.59 + CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(341 K, 1 atm) - Anhydrite 0.00 -4.80 -4.80 CaSO4 - Gypsum -0.12 -4.81 -4.68 CaSO4:2H2O + Anhydrite 0.00 -4.81 -4.81 CaSO4 + Gypsum -0.13 -4.81 -4.69 CaSO4:2H2O H2(g) -29.55 -32.69 -3.14 H2 H2O(g) -0.55 -0.00 0.55 H2O - H2S(g) -97.05 -104.99 -7.93 H2S + H2S(g) -97.06 -104.99 -7.93 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -73.03 -69.03 4.00 S @@ -3775,25 +3775,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.82 -4.82 1.000e+00 1.988e+00 9.882e-01 -Gypsum -0.13 -4.82 -4.69 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.884e-01 +Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.138e-02 1.179e-02 - S 1.138e-02 1.179e-02 + Ca 1.123e-02 1.163e-02 + S 1.123e-02 1.163e-02 ----------------------------Description of solution---------------------------- - pH = 6.571 Charge balance - pe = 8.055 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 69 oC) = 3535 - Density (g/cm3) = 0.97982 - Volume (L) = 1.05977 + pH = 6.570 Charge balance + pe = 8.056 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 69 oC) = 3499 + Density (g/cm3) = 0.97980 + Volume (L) = 1.05976 Activity of water = 1.000 - Ionic strength = 3.122e-02 + Ionic strength = 3.086e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -3803,41 +3803,41 @@ Gypsum -0.13 -4.82 -4.69 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755338e+01 + Total O = 5.755276e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.906e-07 5.725e-07 -6.161 -6.242 -0.081 -3.97 - H+ 3.113e-07 2.685e-07 -6.507 -6.571 -0.064 0.00 + OH- 6.884e-07 5.712e-07 -6.162 -6.243 -0.081 -3.97 + H+ 3.118e-07 2.692e-07 -6.506 -6.570 -0.064 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.42 -Ca 1.138e-02 - Ca+2 7.804e-03 3.927e-03 -2.108 -2.406 -0.298 -17.97 - CaSO4 3.577e-03 3.602e-03 -2.447 -2.443 0.003 8.51 - CaHSO4+ 1.718e-08 1.434e-08 -7.765 -7.843 -0.078 (0) - CaOH+ 2.906e-09 2.426e-09 -8.537 -8.615 -0.078 (0) -H(0) 5.360e-33 - H2 2.680e-33 2.699e-33 -32.572 -32.569 0.003 28.58 -O(0) 2.684e-15 - O2 1.342e-15 1.352e-15 -14.872 -14.869 0.003 32.75 +Ca 1.123e-02 + Ca+2 7.714e-03 3.893e-03 -2.113 -2.410 -0.297 -17.97 + CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51 + CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -0.078 (0) + CaOH+ 2.872e-09 2.400e-09 -8.542 -8.620 -0.078 (0) +H(0) 5.365e-33 + H2 2.682e-33 2.701e-33 -32.571 -32.568 0.003 28.58 +O(0) 2.681e-15 + O2 1.340e-15 1.350e-15 -14.873 -14.870 0.003 32.75 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.932 -98.013 -0.081 21.17 - H2S 0.000e+00 0.000e+00 -98.010 -98.007 0.003 37.27 - S-2 0.000e+00 0.000e+00 -102.916 -103.220 -0.303 (0) -S(6) 1.138e-02 - SO4-2 7.804e-03 3.869e-03 -2.108 -2.412 -0.305 16.50 - CaSO4 3.577e-03 3.602e-03 -2.447 -2.443 0.003 8.51 - HSO4- 3.639e-07 3.038e-07 -6.439 -6.517 -0.078 41.58 - CaHSO4+ 1.718e-08 1.434e-08 -7.765 -7.843 -0.078 (0) + HS- 0.000e+00 0.000e+00 -97.934 -98.015 -0.081 21.17 + H2S 0.000e+00 0.000e+00 -98.011 -98.007 0.003 37.27 + S-2 0.000e+00 0.000e+00 -102.920 -103.222 -0.302 (0) +S(6) 1.123e-02 + SO4-2 7.714e-03 3.837e-03 -2.113 -2.416 -0.303 16.50 + CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51 + HSO4- 3.614e-07 3.019e-07 -6.442 -6.520 -0.078 41.58 + CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -0.078 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(342 K, 1 atm) - Anhydrite 0.00 -4.82 -4.82 CaSO4 - Gypsum -0.13 -4.82 -4.69 CaSO4:2H2O + Anhydrite 0.00 -4.83 -4.83 CaSO4 + Gypsum -0.14 -4.83 -4.69 CaSO4:2H2O H2(g) -29.43 -32.57 -3.14 H2 H2O(g) -0.53 -0.00 0.53 H2O H2S(g) -96.65 -104.58 -7.93 H2S @@ -3858,25 +3858,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.885e-01 -Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.84 -4.84 1.000e+00 1.989e+00 9.886e-01 +Gypsum -0.15 -4.84 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.114e-02 1.155e-02 - S 1.114e-02 1.155e-02 + Ca 1.099e-02 1.139e-02 + S 1.099e-02 1.139e-02 ----------------------------Description of solution---------------------------- - pH = 6.562 Charge balance - pe = 8.002 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 70 oC) = 3521 - Density (g/cm3) = 0.97922 - Volume (L) = 1.06037 + pH = 6.561 Charge balance + pe = 8.003 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 70 oC) = 3485 + Density (g/cm3) = 0.97921 + Volume (L) = 1.06036 Activity of water = 1.000 - Ionic strength = 3.063e-02 + Ionic strength = 3.027e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -3886,41 +3886,41 @@ Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755240e+01 + Total O = 5.755178e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 7.095e-07 5.888e-07 -6.149 -6.230 -0.081 -4.00 - H+ 3.177e-07 2.743e-07 -6.498 -6.562 -0.064 0.00 + OH- 7.072e-07 5.874e-07 -6.150 -6.231 -0.081 -4.00 + H+ 3.183e-07 2.749e-07 -6.497 -6.561 -0.064 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.43 -Ca 1.114e-02 - Ca+2 7.657e-03 3.866e-03 -2.116 -2.413 -0.297 -18.00 - CaSO4 3.487e-03 3.512e-03 -2.458 -2.454 0.003 8.53 - CaHSO4+ 1.747e-08 1.460e-08 -7.758 -7.836 -0.078 (0) - CaOH+ 2.798e-09 2.338e-09 -8.553 -8.631 -0.078 (0) -H(0) 7.115e-33 - H2 3.558e-33 3.583e-33 -32.449 -32.446 0.003 28.58 -O(0) 2.675e-15 - O2 1.338e-15 1.347e-15 -14.874 -14.871 0.003 32.79 +Ca 1.099e-02 + Ca+2 7.567e-03 3.832e-03 -2.121 -2.417 -0.295 -18.00 + CaSO4 3.428e-03 3.452e-03 -2.465 -2.462 0.003 8.53 + CaHSO4+ 1.720e-08 1.438e-08 -7.764 -7.842 -0.078 (0) + CaOH+ 2.765e-09 2.312e-09 -8.558 -8.636 -0.078 (0) +H(0) 7.107e-33 + H2 3.554e-33 3.578e-33 -32.449 -32.446 0.003 28.58 +O(0) 2.682e-15 + O2 1.341e-15 1.350e-15 -14.873 -14.870 0.003 32.79 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.537 -97.618 -0.081 21.15 - H2S 0.000e+00 0.000e+00 -97.610 -97.606 0.003 37.27 - S-2 0.000e+00 0.000e+00 -102.509 -102.811 -0.302 (0) -S(6) 1.114e-02 - SO4-2 7.656e-03 3.810e-03 -2.116 -2.419 -0.303 16.45 - CaSO4 3.487e-03 3.512e-03 -2.458 -2.454 0.003 8.53 - HSO4- 3.759e-07 3.141e-07 -6.425 -6.503 -0.078 41.58 - CaHSO4+ 1.747e-08 1.460e-08 -7.758 -7.836 -0.078 (0) + HS- 0.000e+00 0.000e+00 -97.542 -97.623 -0.081 21.15 + H2S 0.000e+00 0.000e+00 -97.613 -97.610 0.003 37.27 + S-2 0.000e+00 0.000e+00 -102.516 -102.817 -0.300 (0) +S(6) 1.099e-02 + SO4-2 7.567e-03 3.778e-03 -2.121 -2.423 -0.302 16.45 + CaSO4 3.428e-03 3.452e-03 -2.465 -2.462 0.003 8.53 + HSO4- 3.733e-07 3.122e-07 -6.428 -6.506 -0.078 41.58 + CaHSO4+ 1.720e-08 1.438e-08 -7.764 -7.842 -0.078 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(343 K, 1 atm) - Anhydrite 0.00 -4.83 -4.83 CaSO4 - Gypsum -0.14 -4.83 -4.69 CaSO4:2H2O + Anhydrite 0.00 -4.84 -4.84 CaSO4 + Gypsum -0.15 -4.84 -4.69 CaSO4:2H2O H2(g) -29.31 -32.45 -3.14 H2 H2O(g) -0.52 -0.00 0.51 H2O H2S(g) -96.25 -104.18 -7.93 H2S @@ -3941,25 +3941,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.85 -4.85 1.000e+00 1.989e+00 9.887e-01 +Anhydrite 0.00 -4.85 -4.85 1.000e+00 1.989e+00 9.888e-01 Gypsum -0.15 -4.85 -4.70 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.091e-02 1.130e-02 - S 1.091e-02 1.130e-02 + Ca 1.076e-02 1.115e-02 + S 1.076e-02 1.115e-02 ----------------------------Description of solution---------------------------- - pH = 6.553 Charge balance - pe = 7.949 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 71 oC) = 3507 - Density (g/cm3) = 0.97862 - Volume (L) = 1.06098 + pH = 6.552 Charge balance + pe = 7.950 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 71 oC) = 3470 + Density (g/cm3) = 0.97860 + Volume (L) = 1.06097 Activity of water = 1.000 - Ionic strength = 3.004e-02 + Ionic strength = 2.969e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -3969,34 +3969,34 @@ Gypsum -0.15 -4.85 -4.70 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755143e+01 + Total O = 5.755082e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 7.288e-07 6.055e-07 -6.137 -6.218 -0.081 -4.04 - H+ 3.243e-07 2.801e-07 -6.489 -6.553 -0.064 0.00 + OH- 7.264e-07 6.040e-07 -6.139 -6.219 -0.080 -4.04 + H+ 3.249e-07 2.808e-07 -6.488 -6.552 -0.063 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.44 -Ca 1.091e-02 - Ca+2 7.511e-03 3.805e-03 -2.124 -2.420 -0.295 -18.02 - CaSO4 3.400e-03 3.423e-03 -2.469 -2.466 0.003 8.54 - CaHSO4+ 1.776e-08 1.486e-08 -7.750 -7.828 -0.078 (0) - CaOH+ 2.695e-09 2.254e-09 -8.569 -8.647 -0.078 (0) +Ca 1.076e-02 + Ca+2 7.423e-03 3.772e-03 -2.129 -2.423 -0.294 -18.03 + CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54 + CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0) + CaOH+ 2.663e-09 2.229e-09 -8.575 -8.652 -0.077 (0) H(0) 9.399e-33 H2 4.699e-33 4.732e-33 -32.328 -32.325 0.003 28.58 O(0) 2.684e-15 O2 1.342e-15 1.351e-15 -14.872 -14.869 0.003 32.83 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.150 -97.230 -0.081 21.13 - H2S 0.000e+00 0.000e+00 -97.217 -97.214 0.003 37.27 - S-2 0.000e+00 0.000e+00 -102.110 -102.410 -0.300 (0) -S(6) 1.091e-02 - SO4-2 7.511e-03 3.752e-03 -2.124 -2.426 -0.301 16.40 - CaSO4 3.400e-03 3.423e-03 -2.469 -2.466 0.003 8.54 - HSO4- 3.883e-07 3.248e-07 -6.411 -6.488 -0.078 41.57 - CaHSO4+ 1.776e-08 1.486e-08 -7.750 -7.828 -0.078 (0) + HS- 0.000e+00 0.000e+00 -97.153 -97.233 -0.080 21.12 + H2S 0.000e+00 0.000e+00 -97.219 -97.216 0.003 37.27 + S-2 0.000e+00 0.000e+00 -102.115 -102.414 -0.299 (0) +S(6) 1.076e-02 + SO4-2 7.422e-03 3.719e-03 -2.129 -2.430 -0.300 16.39 + CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54 + HSO4- 3.856e-07 3.227e-07 -6.414 -6.491 -0.077 41.57 + CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0) ------------------------------Saturation indices------------------------------- @@ -4006,7 +4006,7 @@ S(6) 1.091e-02 Gypsum -0.15 -4.85 -4.70 CaSO4:2H2O H2(g) -29.19 -32.32 -3.14 H2 H2O(g) -0.50 -0.00 0.50 H2O - H2S(g) -95.85 -103.78 -7.93 H2S + H2S(g) -95.85 -103.79 -7.93 H2S O2(g) -11.78 -14.87 -3.09 O2 Sulfur -72.16 -68.21 3.95 S @@ -4024,69 +4024,69 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.86 -4.86 1.000e+00 1.989e+00 9.889e-01 -Gypsum -0.16 -4.86 -4.70 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.87 -4.87 1.000e+00 1.989e+00 9.891e-01 +Gypsum -0.16 -4.87 -4.70 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.068e-02 1.107e-02 - S 1.068e-02 1.107e-02 + Ca 1.054e-02 1.092e-02 + S 1.054e-02 1.092e-02 ----------------------------Description of solution---------------------------- - pH = 6.544 Charge balance - pe = 7.894 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 72 oC) = 3492 - Density (g/cm3) = 0.97801 - Volume (L) = 1.06159 + pH = 6.543 Charge balance + pe = 7.895 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 72 oC) = 3455 + Density (g/cm3) = 0.97799 + Volume (L) = 1.06158 Activity of water = 1.000 - Ionic strength = 2.947e-02 + Ionic strength = 2.912e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 72.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 - Total O = 5.755049e+01 + Total O = 5.754988e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 7.484e-07 6.224e-07 -6.126 -6.206 -0.080 -4.08 - H+ 3.308e-07 2.860e-07 -6.480 -6.544 -0.063 0.00 + OH- 7.459e-07 6.209e-07 -6.127 -6.207 -0.080 -4.08 + H+ 3.314e-07 2.866e-07 -6.480 -6.543 -0.063 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.45 -Ca 1.068e-02 - Ca+2 7.368e-03 3.746e-03 -2.133 -2.426 -0.294 -18.05 - CaSO4 3.314e-03 3.336e-03 -2.480 -2.477 0.003 8.55 - CaHSO4+ 1.806e-08 1.512e-08 -7.743 -7.821 -0.077 (0) - CaOH+ 2.596e-09 2.173e-09 -8.586 -8.663 -0.077 (0) -H(0) 1.248e-32 - H2 6.241e-33 6.284e-33 -32.205 -32.202 0.003 28.58 -O(0) 2.654e-15 - O2 1.327e-15 1.336e-15 -14.877 -14.874 0.003 32.87 +Ca 1.054e-02 + Ca+2 7.281e-03 3.713e-03 -2.138 -2.430 -0.292 -18.06 + CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55 + CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0) + CaOH+ 2.565e-09 2.149e-09 -8.591 -8.668 -0.077 (0) +H(0) 1.249e-32 + H2 6.244e-33 6.286e-33 -32.205 -32.202 0.003 28.58 +O(0) 2.653e-15 + O2 1.326e-15 1.335e-15 -14.877 -14.874 0.003 32.87 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.753 -96.833 -0.080 21.10 - H2S 0.000e+00 0.000e+00 -96.814 -96.811 0.003 37.27 - S-2 0.000e+00 0.000e+00 -101.701 -102.000 -0.299 (0) -S(6) 1.068e-02 - SO4-2 7.368e-03 3.694e-03 -2.133 -2.433 -0.300 16.34 - CaSO4 3.314e-03 3.336e-03 -2.480 -2.477 0.003 8.55 - HSO4- 4.010e-07 3.357e-07 -6.397 -6.474 -0.077 41.56 - CaHSO4+ 1.806e-08 1.512e-08 -7.743 -7.821 -0.077 (0) + HS- 0.000e+00 0.000e+00 -96.756 -96.835 -0.080 21.10 + H2S 0.000e+00 0.000e+00 -96.815 -96.812 0.003 37.27 + S-2 0.000e+00 0.000e+00 -101.706 -102.003 -0.297 (0) +S(6) 1.054e-02 + SO4-2 7.280e-03 3.662e-03 -2.138 -2.436 -0.298 16.33 + CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55 + HSO4- 3.981e-07 3.336e-07 -6.400 -6.477 -0.077 41.56 + CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(345 K, 1 atm) - Anhydrite 0.00 -4.86 -4.86 CaSO4 - Gypsum -0.16 -4.86 -4.70 CaSO4:2H2O + Anhydrite 0.00 -4.87 -4.87 CaSO4 + Gypsum -0.16 -4.87 -4.70 CaSO4:2H2O H2(g) -29.07 -32.20 -3.13 H2 H2O(g) -0.48 -0.00 0.48 H2O H2S(g) -95.45 -103.38 -7.93 H2S @@ -4107,25 +4107,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.87 -4.87 1.000e+00 1.989e+00 9.892e-01 -Gypsum -0.17 -4.87 -4.70 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.88 -4.88 1.000e+00 1.989e+00 9.893e-01 +Gypsum -0.17 -4.88 -4.71 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.046e-02 1.083e-02 - S 1.046e-02 1.083e-02 + Ca 1.031e-02 1.069e-02 + S 1.031e-02 1.069e-02 ----------------------------Description of solution---------------------------- - pH = 6.535 Charge balance - pe = 7.799 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 73 oC) = 3477 - Density (g/cm3) = 0.97740 - Volume (L) = 1.06221 + pH = 6.534 Charge balance + pe = 7.842 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 73 oC) = 3440 + Density (g/cm3) = 0.97738 + Volume (L) = 1.06220 Activity of water = 1.000 - Ionic strength = 2.891e-02 + Ionic strength = 2.856e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -4135,46 +4135,46 @@ Gypsum -0.17 -4.87 -4.70 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 - Total O = 5.754956e+01 + Total O = 5.754896e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 7.684e-07 6.398e-07 -6.114 -6.194 -0.080 -4.12 - H+ 3.375e-07 2.919e-07 -6.472 -6.535 -0.063 0.00 + OH- 7.658e-07 6.382e-07 -6.116 -6.195 -0.079 -4.12 + H+ 3.381e-07 2.926e-07 -6.471 -6.534 -0.063 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.46 -Ca 1.046e-02 - Ca+2 7.228e-03 3.687e-03 -2.141 -2.433 -0.292 -18.08 - CaSO4 3.230e-03 3.252e-03 -2.491 -2.488 0.003 8.57 - CaHSO4+ 1.835e-08 1.538e-08 -7.736 -7.813 -0.077 (0) - CaOH+ 2.501e-09 2.096e-09 -8.602 -8.679 -0.077 (0) -H(0) 2.001e-32 - H2 1.001e-32 1.007e-32 -32.000 -31.997 0.003 28.58 -O(0) 1.796e-15 - O2 8.979e-16 9.039e-16 -15.047 -15.044 0.003 32.91 +Ca 1.031e-02 + Ca+2 7.141e-03 3.654e-03 -2.146 -2.437 -0.291 -18.09 + CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57 + CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0) + CaOH+ 2.471e-09 2.072e-09 -8.607 -8.684 -0.076 (0) +H(0) 1.648e-32 + H2 8.241e-33 8.295e-33 -32.084 -32.081 0.003 28.58 +O(0) 2.648e-15 + O2 1.324e-15 1.333e-15 -14.878 -14.875 0.003 32.91 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.029 -96.109 -0.080 21.08 - H2S 0.000e+00 0.000e+00 -96.084 -96.081 0.003 37.28 - S-2 0.000e+00 0.000e+00 -100.965 -101.262 -0.297 (0) -S(6) 1.046e-02 - SO4-2 7.227e-03 3.637e-03 -2.141 -2.439 -0.298 16.28 - CaSO4 3.230e-03 3.252e-03 -2.491 -2.488 0.003 8.57 - HSO4- 4.140e-07 3.469e-07 -6.383 -6.460 -0.077 41.56 - CaHSO4+ 1.835e-08 1.538e-08 -7.736 -7.813 -0.077 (0) + HS- 0.000e+00 0.000e+00 -96.369 -96.449 -0.079 21.08 + H2S 0.000e+00 0.000e+00 -96.423 -96.420 0.003 37.28 + S-2 0.000e+00 0.000e+00 -101.307 -101.603 -0.296 (0) +S(6) 1.031e-02 + SO4-2 7.141e-03 3.605e-03 -2.146 -2.443 -0.297 16.27 + CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57 + HSO4- 4.110e-07 3.447e-07 -6.386 -6.463 -0.076 41.55 + CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(346 K, 1 atm) - Anhydrite 0.00 -4.87 -4.87 CaSO4 - Gypsum -0.17 -4.87 -4.70 CaSO4:2H2O - H2(g) -28.86 -32.00 -3.13 H2 + Anhydrite 0.00 -4.88 -4.88 CaSO4 + Gypsum -0.17 -4.88 -4.71 CaSO4:2H2O + H2(g) -28.95 -32.08 -3.13 H2 H2O(g) -0.46 -0.00 0.46 H2O - H2S(g) -94.71 -102.64 -7.93 H2S - O2(g) -11.95 -15.04 -3.09 O2 - Sulfur -71.33 -67.41 3.92 S + H2S(g) -95.05 -102.98 -7.93 H2S + O2(g) -11.78 -14.88 -3.09 O2 + Sulfur -71.58 -67.67 3.92 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4190,25 +4190,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.89 -4.89 1.000e+00 1.989e+00 9.894e-01 +Anhydrite 0.00 -4.89 -4.89 1.000e+00 1.990e+00 9.895e-01 Gypsum -0.18 -4.89 -4.71 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.024e-02 1.061e-02 - S 1.024e-02 1.061e-02 + Ca 1.010e-02 1.046e-02 + S 1.010e-02 1.046e-02 ----------------------------Description of solution---------------------------- - pH = 6.526 Charge balance - pe = 7.789 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 74 oC) = 3461 - Density (g/cm3) = 0.97678 - Volume (L) = 1.06284 + pH = 6.525 Charge balance + pe = 7.790 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 74 oC) = 3423 + Density (g/cm3) = 0.97676 + Volume (L) = 1.06283 Activity of water = 1.000 - Ionic strength = 2.836e-02 + Ionic strength = 2.802e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -4218,34 +4218,34 @@ Gypsum -0.18 -4.89 -4.71 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 - Total O = 5.754864e+01 + Total O = 5.754806e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 7.888e-07 6.574e-07 -6.103 -6.182 -0.079 -4.16 - H+ 3.441e-07 2.978e-07 -6.463 -6.526 -0.063 0.00 + OH- 7.861e-07 6.558e-07 -6.105 -6.183 -0.079 -4.16 + H+ 3.448e-07 2.985e-07 -6.462 -6.525 -0.063 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.47 -Ca 1.024e-02 - Ca+2 7.090e-03 3.629e-03 -2.149 -2.440 -0.291 -18.11 - CaSO4 3.148e-03 3.168e-03 -2.502 -2.499 0.003 8.58 - CaHSO4+ 1.864e-08 1.564e-08 -7.729 -7.806 -0.076 (0) - CaOH+ 2.411e-09 2.022e-09 -8.618 -8.694 -0.076 (0) -H(0) 2.171e-32 - H2 1.085e-32 1.093e-32 -31.964 -31.962 0.003 28.58 -O(0) 2.646e-15 - O2 1.323e-15 1.331e-15 -14.879 -14.876 0.003 32.95 +Ca 1.010e-02 + Ca+2 7.004e-03 3.596e-03 -2.155 -2.444 -0.289 -18.12 + CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58 + CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0) + CaOH+ 2.381e-09 1.999e-09 -8.623 -8.699 -0.076 (0) +H(0) 2.165e-32 + H2 1.082e-32 1.089e-32 -31.966 -31.963 0.003 28.58 +O(0) 2.662e-15 + O2 1.331e-15 1.339e-15 -14.876 -14.873 0.003 32.95 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.983 -96.062 -0.079 21.05 - H2S 0.000e+00 0.000e+00 -96.032 -96.030 0.003 37.28 - S-2 0.000e+00 0.000e+00 -100.907 -101.202 -0.296 (0) -S(6) 1.024e-02 - SO4-2 7.089e-03 3.581e-03 -2.149 -2.446 -0.297 16.21 - CaSO4 3.148e-03 3.168e-03 -2.502 -2.499 0.003 8.58 - HSO4- 4.273e-07 3.584e-07 -6.369 -6.446 -0.076 41.55 - CaHSO4+ 1.864e-08 1.564e-08 -7.729 -7.806 -0.076 (0) + HS- 0.000e+00 0.000e+00 -95.991 -96.070 -0.079 21.05 + H2S 0.000e+00 0.000e+00 -96.039 -96.037 0.003 37.28 + S-2 0.000e+00 0.000e+00 -100.917 -101.211 -0.294 (0) +S(6) 1.010e-02 + SO4-2 7.004e-03 3.549e-03 -2.155 -2.450 -0.295 16.21 + CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58 + HSO4- 4.242e-07 3.561e-07 -6.372 -6.448 -0.076 41.54 + CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0) ------------------------------Saturation indices------------------------------- @@ -4255,9 +4255,9 @@ S(6) 1.024e-02 Gypsum -0.18 -4.89 -4.71 CaSO4:2H2O H2(g) -28.83 -31.96 -3.13 H2 H2O(g) -0.44 -0.00 0.44 H2O - H2S(g) -94.66 -102.59 -7.93 H2S - O2(g) -11.78 -14.88 -3.10 O2 - Sulfur -71.30 -67.40 3.90 S + H2S(g) -94.66 -102.60 -7.93 H2S + O2(g) -11.78 -14.87 -3.10 O2 + Sulfur -71.30 -67.41 3.90 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4273,25 +4273,25 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.90 -4.90 1.000e+00 1.990e+00 9.896e-01 -Gypsum -0.19 -4.90 -4.71 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.91 -4.91 1.000e+00 1.990e+00 9.898e-01 +Gypsum -0.19 -4.91 -4.72 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.002e-02 1.038e-02 - S 1.002e-02 1.038e-02 + Ca 9.882e-03 1.024e-02 + S 9.882e-03 1.024e-02 ----------------------------Description of solution---------------------------- - pH = 6.517 Charge balance - pe = 7.737 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 3444 - Density (g/cm3) = 0.97616 - Volume (L) = 1.06347 + pH = 6.516 Charge balance + pe = 7.738 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 3407 + Density (g/cm3) = 0.97614 + Volume (L) = 1.06346 Activity of water = 1.000 - Ionic strength = 2.782e-02 + Ionic strength = 2.748e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 @@ -4301,41 +4301,41 @@ Gypsum -0.19 -4.90 -4.71 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 - Total O = 5.754775e+01 + Total O = 5.754717e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 8.095e-07 6.754e-07 -6.092 -6.170 -0.079 -4.20 - H+ 3.508e-07 3.038e-07 -6.455 -6.517 -0.063 0.00 + OH- 8.067e-07 6.737e-07 -6.093 -6.172 -0.078 -4.20 + H+ 3.515e-07 3.046e-07 -6.454 -6.516 -0.062 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.48 -Ca 1.002e-02 - Ca+2 6.954e-03 3.572e-03 -2.158 -2.447 -0.289 -18.14 - CaSO4 3.067e-03 3.087e-03 -2.513 -2.510 0.003 8.59 - CaHSO4+ 1.894e-08 1.590e-08 -7.723 -7.799 -0.076 (0) - CaOH+ 2.324e-09 1.951e-09 -8.634 -8.710 -0.076 (0) -H(0) 2.849e-32 - H2 1.424e-32 1.433e-32 -31.846 -31.844 0.003 28.58 -O(0) 2.655e-15 - O2 1.327e-15 1.336e-15 -14.877 -14.874 0.003 32.99 +Ca 9.882e-03 + Ca+2 6.869e-03 3.539e-03 -2.163 -2.451 -0.288 -18.15 + CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59 + CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0) + CaOH+ 2.295e-09 1.928e-09 -8.639 -8.715 -0.076 (0) +H(0) 2.851e-32 + H2 1.426e-32 1.435e-32 -31.846 -31.843 0.003 28.58 +O(0) 2.650e-15 + O2 1.325e-15 1.334e-15 -14.878 -14.875 0.003 32.99 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.606 -95.684 -0.079 21.03 - H2S 0.000e+00 0.000e+00 -95.649 -95.647 0.003 37.28 - S-2 0.000e+00 0.000e+00 -100.517 -100.811 -0.294 (0) -S(6) 1.002e-02 - SO4-2 6.954e-03 3.525e-03 -2.158 -2.453 -0.295 16.15 - CaSO4 3.067e-03 3.087e-03 -2.513 -2.510 0.003 8.59 - HSO4- 4.409e-07 3.702e-07 -6.356 -6.432 -0.076 41.53 - CaHSO4+ 1.894e-08 1.590e-08 -7.723 -7.799 -0.076 (0) + HS- 0.000e+00 0.000e+00 -95.607 -95.686 -0.078 21.03 + H2S 0.000e+00 0.000e+00 -95.650 -95.647 0.003 37.28 + S-2 0.000e+00 0.000e+00 -100.521 -100.814 -0.293 (0) +S(6) 9.882e-03 + SO4-2 6.869e-03 3.493e-03 -2.163 -2.457 -0.294 16.14 + CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59 + HSO4- 4.377e-07 3.678e-07 -6.359 -6.434 -0.076 41.53 + CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 1 atm) - Anhydrite 0.00 -4.90 -4.90 CaSO4 - Gypsum -0.19 -4.90 -4.71 CaSO4:2H2O + Anhydrite 0.00 -4.91 -4.91 CaSO4 + Gypsum -0.19 -4.91 -4.72 CaSO4:2H2O H2(g) -28.71 -31.84 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O H2S(g) -94.27 -102.20 -7.93 H2S @@ -4354,6 +4354,6 @@ Reading input data for simulation 2. ------------------------------------ ------------------------------ -End of Run after 0.04 Seconds. +End of Run after 0.05 Seconds. ------------------------------ diff --git a/ex2.sel b/ex2.sel index e7b6b103..7883e1a1 100644 --- a/ex2.sel +++ b/ex2.sel @@ -1,53 +1,53 @@ sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 - 1 react 1 -99 0 1 7.06605 10.7441 25.000 -0.3084 0.0000 - 1 react 1 -99 0 2 7.0524 10.6754 26.000 -0.2975 0.0000 - 1 react 1 -99 0 3 7.03885 10.6069 27.000 -0.2867 0.0000 - 1 react 1 -99 0 4 7.0254 10.5389 28.000 -0.2759 0.0000 - 1 react 1 -99 0 5 7.01206 10.4724 29.000 -0.2651 0.0000 - 1 react 1 -99 0 6 6.99884 10.4043 30.000 -0.2544 0.0000 - 1 react 1 -99 0 7 6.98574 10.3379 31.000 -0.2437 0.0000 - 1 react 1 -99 0 8 6.97276 10.2712 32.000 -0.2331 0.0000 - 1 react 1 -99 0 9 6.95991 10.2058 33.000 -0.2225 0.0000 - 1 react 1 -99 0 10 6.94718 10.1402 34.000 -0.2120 0.0000 - 1 react 1 -99 0 11 6.93459 10.0745 35.000 -0.2015 0.0000 - 1 react 1 -99 0 12 6.92213 10.0098 36.000 -0.1910 0.0000 - 1 react 1 -99 0 13 6.90981 9.94524 37.000 -0.1806 0.0000 - 1 react 1 -99 0 14 6.89762 9.88052 38.000 -0.1703 0.0000 - 1 react 1 -99 0 15 6.88557 9.84699 39.000 -0.1599 0.0000 - 1 react 1 -99 0 16 6.87366 9.75385 40.000 -0.1497 0.0000 - 1 react 1 -99 0 17 6.86189 9.69107 41.000 -0.1394 0.0000 - 1 react 1 -99 0 18 6.85026 9.62767 42.000 -0.1292 0.0000 - 1 react 1 -99 0 19 6.83878 9.56749 43.000 -0.1191 0.0000 - 1 react 1 -99 0 20 6.82743 9.5033 44.000 -0.1090 0.0000 - 1 react 1 -99 0 21 6.81623 9.44162 45.000 -0.0989 0.0000 - 1 react 1 -99 0 22 6.80517 9.38058 46.000 -0.0889 0.0000 - 1 react 1 -99 0 23 6.79425 9.3189 47.000 -0.0789 0.0000 - 1 react 1 -99 0 24 6.78347 -1.68081 48.000 -0.0690 0.0000 - 1 react 1 -99 0 25 6.77284 9.19769 49.000 -0.0590 0.0000 - 1 react 1 -99 0 26 6.76235 -1.65498 50.000 -0.0492 0.0000 - 1 react 1 -99 0 27 6.752 9.10663 51.000 -0.0393 0.0000 - 1 react 1 -99 0 28 6.7418 9.01762 52.000 -0.0295 0.0000 - 1 react 1 -99 0 29 6.73173 9.41985 53.000 -0.0198 0.0000 - 1 react 1 -99 0 30 6.72181 8.85504 54.000 -0.0101 0.0000 - 1 react 1 -99 0 31 6.71203 8.83928 55.000 -0.0004 0.0000 - 1 react 1 -99 0 32 6.70119 8.8291 56.000 0.0000 -0.0093 - 1 react 1 -99 0 33 6.69047 8.71763 57.000 0.0000 -0.0189 - 1 react 1 -99 0 34 6.67986 8.66069 58.000 0.0000 -0.0285 - 1 react 1 -99 0 35 6.66938 8.60378 59.000 0.0000 -0.0380 - 1 react 1 -99 0 36 6.65901 8.5476 60.000 0.0000 -0.0475 - 1 react 1 -99 0 37 6.64876 8.49168 61.000 0.0000 -0.0570 - 1 react 1 -99 0 38 6.63863 8.43617 62.000 0.0000 -0.0664 - 1 react 1 -99 0 39 6.62862 8.33826 63.000 0.0000 -0.0758 - 1 react 1 -99 0 40 6.61872 8.32668 64.000 0.0000 -0.0852 - 1 react 1 -99 0 41 6.60894 8.27222 65.000 0.0000 -0.0945 - 1 react 1 -99 0 42 6.59928 8.21768 66.000 0.0000 -0.1038 - 1 react 1 -99 0 43 6.58973 8.16328 67.000 0.0000 -0.1131 - 1 react 1 -99 0 44 6.5803 8.10902 68.000 0.0000 -0.1224 - 1 react 1 -99 0 45 6.57098 8.05548 69.000 0.0000 -0.1316 - 1 react 1 -99 0 46 6.56178 8.00157 70.000 0.0000 -0.1407 - 1 react 1 -99 0 47 6.55268 7.94863 71.000 0.0000 -0.1499 - 1 react 1 -99 0 48 6.5437 7.89441 72.000 0.0000 -0.1590 - 1 react 1 -99 0 49 6.53484 7.79919 73.000 0.0000 -0.1681 - 1 react 1 -99 0 50 6.52608 7.78871 74.000 0.0000 -0.1772 - 1 react 1 -99 0 51 6.51743 7.73679 75.000 0.0000 -0.1862 + 1 react 1 -99 0 1 7.06615 10.7444 25.000 -0.3030 0.0000 + 1 react 1 -99 0 2 7.05248 10.6761 26.000 -0.2923 0.0000 + 1 react 1 -99 0 3 7.03891 10.6076 27.000 -0.2815 0.0000 + 1 react 1 -99 0 4 7.02545 10.5387 28.000 -0.2709 0.0000 + 1 react 1 -99 0 5 7.0121 10.4716 29.000 -0.2602 0.0000 + 1 react 1 -99 0 6 6.99887 10.4047 30.000 -0.2496 0.0000 + 1 react 1 -99 0 7 6.98575 10.3381 31.000 -0.2391 0.0000 + 1 react 1 -99 0 8 6.97276 10.2717 32.000 -0.2286 0.0000 + 1 react 1 -99 0 9 6.95989 10.2051 33.000 -0.2181 0.0000 + 1 react 1 -99 0 10 6.94715 10.1401 34.000 -0.2076 0.0000 + 1 react 1 -99 0 11 6.93455 10.0748 35.000 -0.1972 0.0000 + 1 react 1 -99 0 12 6.92207 10.0102 36.000 -0.1868 0.0000 + 1 react 1 -99 0 13 6.90973 9.94519 37.000 -0.1765 0.0000 + 1 react 1 -99 0 14 6.89753 9.88058 38.000 -0.1662 0.0000 + 1 react 1 -99 0 15 6.88547 9.85009 39.000 -0.1559 0.0000 + 1 react 1 -99 0 16 6.87354 9.76116 40.000 -0.1457 0.0000 + 1 react 1 -99 0 17 6.86176 9.6906 41.000 -0.1355 0.0000 + 1 react 1 -99 0 18 6.85012 9.62813 42.000 -0.1254 0.0000 + 1 react 1 -99 0 19 6.83862 9.56556 43.000 -0.1152 0.0000 + 1 react 1 -99 0 20 6.82726 9.50342 44.000 -0.1052 0.0000 + 1 react 1 -99 0 21 6.81604 9.44248 45.000 -0.0951 0.0000 + 1 react 1 -99 0 22 6.80497 9.38018 46.000 -0.0851 0.0000 + 1 react 1 -99 0 23 6.79404 9.34925 47.000 -0.0751 0.0000 + 1 react 1 -99 0 24 6.78325 9.25886 48.000 -0.0651 0.0000 + 1 react 1 -99 0 25 6.77261 9.19866 49.000 -0.0552 0.0000 + 1 react 1 -99 0 26 6.76211 9.13797 50.000 -0.0453 0.0000 + 1 react 1 -99 0 27 6.75175 -1.64618 51.000 -0.0355 0.0000 + 1 react 1 -99 0 28 6.74153 9.01794 52.000 -0.0257 0.0000 + 1 react 1 -99 0 29 6.73146 -1.62949 53.000 -0.0159 0.0000 + 1 react 1 -99 0 30 6.72153 -1.62139 54.000 -0.0061 0.0000 + 1 react 1 -99 0 31 6.71125 8.83233 55.000 0.0000 -0.0036 + 1 react 1 -99 0 32 6.70039 8.77494 56.000 0.0000 -0.0133 + 1 react 1 -99 0 33 6.68965 8.71809 57.000 0.0000 -0.0229 + 1 react 1 -99 0 34 6.67903 8.66158 58.000 0.0000 -0.0325 + 1 react 1 -99 0 35 6.66853 8.60453 59.000 0.0000 -0.0421 + 1 react 1 -99 0 36 6.65815 8.57975 60.000 0.0000 -0.0517 + 1 react 1 -99 0 37 6.64789 8.49237 61.000 0.0000 -0.0612 + 1 react 1 -99 0 38 6.63774 8.43709 62.000 0.0000 -0.0707 + 1 react 1 -99 0 39 6.62771 8.383 63.000 0.0000 -0.0802 + 1 react 1 -99 0 40 6.6178 8.32843 64.000 0.0000 -0.0896 + 1 react 1 -99 0 41 6.608 8.27305 65.000 0.0000 -0.0990 + 1 react 1 -99 0 42 6.59833 8.21852 66.000 0.0000 -0.1084 + 1 react 1 -99 0 43 6.58876 8.16445 67.000 0.0000 -0.1177 + 1 react 1 -99 0 44 6.57931 8.10999 68.000 0.0000 -0.1270 + 1 react 1 -99 0 45 6.56998 8.05632 69.000 0.0000 -0.1363 + 1 react 1 -99 0 46 6.56075 8.00286 70.000 0.0000 -0.1456 + 1 react 1 -99 0 47 6.55165 7.94969 71.000 0.0000 -0.1548 + 1 react 1 -99 0 48 6.54265 7.89537 72.000 0.0000 -0.1640 + 1 react 1 -99 0 49 6.53376 7.84243 73.000 0.0000 -0.1732 + 1 react 1 -99 0 50 6.52499 7.79045 74.000 0.0000 -0.1823 + 1 react 1 -99 0 51 6.51633 7.73771 75.000 0.0000 -0.1914 diff --git a/ex20a.out b/ex20a.out index a86c5ece..e6090229 100644 --- a/ex20a.out +++ b/ex20a.out @@ -451,6 +451,6 @@ Reading input data for simulation 4. ------------------------------------ ------------------------------ -End of Run after 0.15 Seconds. +End of Run after 0.16 Seconds. ------------------------------ diff --git a/ex20b.out b/ex20b.out index 3a409fd7..b6d8d5e4 100644 --- a/ex20b.out +++ b/ex20b.out @@ -53631,6 +53631,6 @@ Reading input data for simulation 114. -------------------------------------- ------------------------------ -End of Run after 1.33 Seconds. +End of Run after 1.34 Seconds. ------------------------------ diff --git a/ex21.out b/ex21.out index a548e942..e36409ad 100644 --- a/ex21.out +++ b/ex21.out @@ -520,13 +520,13 @@ Sr 5.050e-04 Phase SI** log IAP log K(296 K, 1 atm) - Anhydrite -0.66 -4.91 -4.25 CaSO4 + Anhydrite -0.65 -4.91 -4.26 CaSO4 Aragonite -0.18 -8.50 -8.32 CaCO3 Calcite -0.03 -8.50 -8.47 CaCO3 Celestite 0.03 -6.62 -6.65 SrSO4 CO2(g) -3.37 -4.80 -1.44 CO2 Dolomite -0.11 -17.15 -17.04 CaMg(CO3)2 - Gypsum -0.33 -4.92 -4.58 CaSO4:2H2O + Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O H2(g) -41.48 -44.58 -3.10 H2 H2O(g) -1.56 -0.00 1.55 H2O Halite -3.03 -1.46 1.57 NaCl @@ -961,6 +961,6 @@ WARNING: No dispersivities were read; disp = 0 assumed. END END ------------------------------- -End of Run after 21.11 Seconds. +End of Run after 21.15 Seconds. ------------------------------- diff --git a/ex2b.out b/ex2b.out index 55b99d5a..1fac1c22 100644 --- a/ex2b.out +++ b/ex2b.out @@ -24,6 +24,6 @@ Reading input data for simulation 1. PRINT reset false ------------------------------ -End of Run after 0.03 Seconds. +End of Run after 0.04 Seconds. ------------------------------ diff --git a/ex3.out b/ex3.out index db190b1a..c4484427 100644 --- a/ex3.out +++ b/ex3.out @@ -305,7 +305,7 @@ Si 7.382e-05 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.93 -5.20 -4.27 CaSO4 + Anhydrite -0.93 -5.20 -4.28 CaSO4 Aragonite 0.61 -7.73 -8.34 CaCO3 Calcite 0.75 -7.73 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 @@ -461,7 +461,7 @@ Si 2.215e-05 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.43 -5.70 -4.27 CaSO4 + Anhydrite -1.42 -5.70 -4.28 CaSO4 Aragonite -0.25 -8.59 -8.34 CaCO3 Calcite -0.11 -8.59 -8.48 CaCO3 CH4(g) -20.57 -23.41 -2.84 CH4 @@ -624,7 +624,7 @@ Si 2.215e-05 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.97 -5.25 -4.27 CaSO4 + Anhydrite -0.97 -5.25 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -18.95 -21.79 -2.84 CH4 @@ -785,7 +785,7 @@ Si 2.215e-05 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.42 -5.70 -4.27 CaSO4 + Anhydrite -1.42 -5.70 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -19.27 -22.11 -2.84 CH4 @@ -819,6 +819,6 @@ Reading input data for simulation 6. ------------------------------------ ------------------------------ -End of Run after 0.01 Seconds. +End of Run after 0.02 Seconds. ------------------------------ diff --git a/ex4.out b/ex4.out index 42f2e12d..5b34dddb 100644 --- a/ex4.out +++ b/ex4.out @@ -155,7 +155,7 @@ S(6) 1.353e-05 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -5.65 -9.93 -4.27 CaSO4 + Anhydrite -5.65 -9.93 -4.28 CaSO4 Aragonite -9.34 -17.68 -8.34 CaCO3 Calcite -9.20 -17.68 -8.48 CaCO3 CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 @@ -302,13 +302,13 @@ S(6) 2.706e-04 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -3.21 -7.49 -4.27 CaSO4 + Anhydrite -3.21 -7.49 -4.28 CaSO4 Aragonite -9.51 -17.84 -8.34 CaCO3 Calcite -9.36 -17.84 -8.48 CaCO3 CH4(g) -133.84 -136.69 -2.84 CH4 CO2(g) -2.19 -3.65 -1.46 CO2 Dolomite -19.34 -36.43 -17.09 CaMg(CO3)2 - Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O + Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O H2(g) -39.40 -42.51 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -125.76 -133.75 -7.99 H2S @@ -461,13 +461,13 @@ S(6) 2.706e-04 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -3.21 -7.49 -4.27 CaSO4 + Anhydrite -3.21 -7.49 -4.28 CaSO4 Aragonite -9.51 -17.84 -8.34 CaCO3 Calcite -9.36 -17.84 -8.48 CaCO3 CH4(g) -133.84 -136.69 -2.84 CH4 CO2(g) -2.19 -3.65 -1.46 CO2 Dolomite -19.34 -36.43 -17.09 CaMg(CO3)2 - Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O + Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O H2(g) -39.40 -42.51 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -125.76 -133.75 -7.99 H2S @@ -490,6 +490,6 @@ Reading input data for simulation 3. ------------------------------------ ------------------------------ -End of Run after 0.01 Seconds. +End of Run after 0.02 Seconds. ------------------------------ diff --git a/ex5.out b/ex5.out index 2f2b771e..ba4f943e 100644 --- a/ex5.out +++ b/ex5.out @@ -146,7 +146,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 -4.897e-04 Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.960e-04 Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.052e-08 -Gypsum -6.12 -10.71 -4.58 0.000e+00 0 0.000e+00 +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 -3.136e-08 -----------------------------Solution composition------------------------------ @@ -249,7 +249,7 @@ S(6) 6.024e-08 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -6.43 -10.71 -4.27 CaSO4 + Anhydrite -6.43 -10.71 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -4.43 -7.27 -2.84 CH4 @@ -257,7 +257,7 @@ S(6) 6.024e-08 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -4.32 -8.24 -3.92 FeS Goethite -0.00 -1.00 -1.00 FeOOH - Gypsum -6.12 -10.71 -4.58 CaSO4:2H2O + Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O H2(g) -6.72 -9.82 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -8.93 -16.92 -7.99 H2S @@ -426,7 +426,7 @@ S(6) 5.333e-04 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -2.32 -6.59 -4.27 CaSO4 + Anhydrite -2.32 -6.59 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -8.81 -11.66 -2.84 CH4 @@ -547,7 +547,7 @@ Cl 2.500e-03 FeCl2+ 8.838e-29 7.918e-29 -28.054 -28.101 -0.048 (0) FeCl3 1.761e-32 1.766e-32 -31.754 -31.753 0.001 (0) Fe(2) 2.179e-08 - Fe+2 1.735e-08 1.132e-08 -7.761 -7.946 -0.185 -21.89 + Fe+2 1.735e-08 1.132e-08 -7.761 -7.946 -0.185 -21.90 FeSO4 2.887e-09 2.895e-09 -8.540 -8.538 0.001 (0) FeHCO3+ 5.830e-10 5.209e-10 -9.234 -9.283 -0.049 (0) FeCO3 5.530e-10 5.545e-10 -9.257 -9.256 0.001 (0) @@ -604,7 +604,7 @@ S(6) 2.667e-03 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.36 -5.63 -4.27 CaSO4 + Anhydrite -1.35 -5.63 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -9.84 -12.68 -2.84 CH4 @@ -658,7 +658,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.001e+01 5.105e-03 Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.560e-03 Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 -Gypsum -0.63 -5.22 -4.58 0.000e+00 0 0.000e+00 +Gypsum -0.64 -5.22 -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------------------------------ @@ -725,7 +725,7 @@ Cl 5.000e-03 FeCl2+ 6.738e-28 5.849e-28 -27.171 -27.233 -0.061 (0) FeCl3 2.507e-31 2.521e-31 -30.601 -30.599 0.002 (0) Fe(2) 3.536e-08 - Fe+2 2.706e-08 1.570e-08 -7.568 -7.804 -0.236 -21.79 + Fe+2 2.706e-08 1.570e-08 -7.568 -7.804 -0.236 -21.80 FeSO4 6.610e-09 6.645e-09 -8.180 -8.178 0.002 (0) FeHCO3+ 6.654e-10 5.754e-10 -9.177 -9.240 -0.063 (0) FeCO3 4.855e-10 4.880e-10 -9.314 -9.312 0.002 (0) @@ -782,7 +782,7 @@ S(6) 5.333e-03 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.94 -5.22 -4.27 CaSO4 + Anhydrite -0.94 -5.22 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -10.28 -13.13 -2.84 CH4 @@ -790,7 +790,7 @@ S(6) 5.333e-03 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.42 -9.33 -3.92 FeS Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -0.63 -5.22 -4.58 CaSO4:2H2O + Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O H2(g) -8.19 -11.29 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.29 -17.28 -7.99 H2S @@ -837,7 +837,7 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.002e+01 1.582e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.618e-02 Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03 Gypsum -0.01 -4.59 -4.58 0.000e+00 0 0.000e+00 -Pyrite 0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 -----------------------------Solution composition------------------------------ @@ -903,7 +903,7 @@ Cl 1.500e-02 FeCl2+ 1.641e-26 1.335e-26 -25.785 -25.875 -0.090 (0) FeCl3 1.582e-29 1.605e-29 -28.801 -28.795 0.006 (0) Fe(2) 8.300e-08 - Fe+2 5.798e-08 2.658e-08 -7.237 -7.575 -0.339 -21.57 + Fe+2 5.798e-08 2.658e-08 -7.237 -7.575 -0.339 -21.59 FeSO4 2.270e-08 2.302e-08 -7.644 -7.638 0.006 (0) FeHCO3+ 8.400e-10 6.803e-10 -9.076 -9.167 -0.092 (0) FeCl+ 5.447e-10 4.411e-10 -9.264 -9.355 -0.092 (0) @@ -960,7 +960,7 @@ S(6) 1.600e-02 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.32 -4.59 -4.27 CaSO4 + Anhydrite -0.32 -4.59 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -10.95 -13.79 -2.84 CH4 @@ -977,7 +977,7 @@ S(6) 1.600e-02 Mackinawite -4.81 -9.46 -4.65 FeS Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O O2(g) -66.58 -69.47 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 + Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.88 -13.77 -10.89 FeCO3 Sulfur -6.96 -2.08 4.88 S @@ -1014,131 +1014,131 @@ Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.003e+01 2.649e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-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 9.591e-03 9.591e-03 -Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 +Gypsum 0.00 -4.58 -4.58 0.000e+00 9.549e-03 9.549e-03 +Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.555e-04 3.553e-04 - Ca 1.726e-02 1.725e-02 + C 3.553e-04 3.551e-04 + Ca 1.730e-02 1.729e-02 Cl 2.501e-02 2.500e-02 - Fe 8.841e-08 8.837e-08 + Fe 8.858e-08 8.854e-08 Na 2.501e-02 2.500e-02 - S 1.708e-02 1.708e-02 + S 1.713e-02 1.712e-02 ----------------------------Description of solution---------------------------- pH = 7.716 Charge balance - pe = -3.562 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 5117 + pe = -3.561 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 5121 Density (g/cm3) = 1.00041 Volume (L) = 1.00405 Activity of water = 0.999 - Ionic strength = 7.428e-02 + Ionic strength = 7.439e-02 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 3.527e-04 - Total CO2 (mol/kg) = 3.555e-04 + Total alkalinity (eq/kg) = 3.524e-04 + Total CO2 (mol/kg) = 3.553e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.166e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 - Total H = 1.109607e+02 - Total O = 5.554956e+01 + Total H = 1.109609e+02 + Total O = 5.554981e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.712e-07 5.260e-07 -6.173 -6.279 -0.106 -3.80 - H+ 2.294e-08 1.922e-08 -7.639 -7.716 -0.077 0.00 + OH- 6.707e-07 5.256e-07 -6.173 -6.279 -0.106 -3.80 + H+ 2.296e-08 1.923e-08 -7.639 -7.716 -0.077 0.00 H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07 -C(-4) 1.538e-14 - CH4 1.538e-14 1.565e-14 -13.813 -13.806 0.007 32.22 -C(4) 3.555e-04 - HCO3- 3.135e-04 2.526e-04 -3.504 -3.597 -0.094 25.08 - CaHCO3+ 2.133e-05 1.732e-05 -4.671 -4.762 -0.090 9.82 +C(-4) 1.533e-14 + CH4 1.533e-14 1.559e-14 -13.815 -13.807 0.007 32.22 +C(4) 3.553e-04 + HCO3- 3.133e-04 2.524e-04 -3.504 -3.598 -0.094 25.08 + CaHCO3+ 2.135e-05 1.733e-05 -4.671 -4.761 -0.090 9.82 CO2 1.074e-05 1.093e-05 -4.969 -4.961 0.007 29.09 CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60 - NaHCO3 2.735e-06 2.782e-06 -5.563 -5.556 0.007 1.80 - CO3-2 1.462e-06 6.166e-07 -5.835 -6.210 -0.375 -4.33 - NaCO3- 2.817e-07 2.249e-07 -6.550 -6.648 -0.098 -0.46 - FeHCO3+ 8.599e-10 6.864e-10 -9.066 -9.163 -0.098 (0) - FeCO3 3.950e-10 4.018e-10 -9.403 -9.396 0.007 (0) -Ca 1.726e-02 - Ca+2 1.265e-02 5.373e-03 -1.898 -2.270 -0.372 -17.52 - CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50 - CaHCO3+ 2.133e-05 1.732e-05 -4.671 -4.762 -0.090 9.82 + NaHCO3 2.732e-06 2.780e-06 -5.563 -5.556 0.007 1.80 + CO3-2 1.460e-06 6.155e-07 -5.836 -6.211 -0.375 -4.33 + NaCO3- 2.812e-07 2.244e-07 -6.551 -6.649 -0.098 -0.46 + FeHCO3+ 8.603e-10 6.866e-10 -9.065 -9.163 -0.098 (0) + FeCO3 3.948e-10 4.016e-10 -9.404 -9.396 0.007 (0) +Ca 1.730e-02 + Ca+2 1.267e-02 5.382e-03 -1.897 -2.269 -0.372 -17.52 + CaSO4 4.601e-03 4.680e-03 -2.337 -2.330 0.007 7.50 + CaHCO3+ 2.135e-05 1.733e-05 -4.671 -4.761 -0.090 9.82 CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60 - CaOH+ 5.805e-08 4.634e-08 -7.236 -7.334 -0.098 (0) - CaHSO4+ 7.381e-10 5.892e-10 -9.132 -9.230 -0.098 (0) + CaOH+ 5.810e-08 4.638e-08 -7.236 -7.334 -0.098 (0) + CaHSO4+ 7.413e-10 5.916e-10 -9.130 -9.228 -0.098 (0) Cl 2.501e-02 Cl- 2.501e-02 1.970e-02 -1.602 -1.706 -0.104 18.30 - FeCl+ 9.256e-10 7.388e-10 -9.034 -9.131 -0.098 (0) - FeCl+2 1.025e-24 4.233e-25 -23.989 -24.373 -0.384 (0) - FeCl2+ 4.647e-26 3.725e-26 -25.333 -25.429 -0.096 (0) - FeCl3 7.215e-29 7.339e-29 -28.142 -28.134 0.007 (0) -Fe(2) 8.841e-08 - Fe+2 6.248e-08 2.717e-08 -7.204 -7.566 -0.362 -21.52 - FeSO4 2.319e-08 2.359e-08 -7.635 -7.627 0.007 (0) - FeCl+ 9.256e-10 7.388e-10 -9.034 -9.131 -0.098 (0) - FeHCO3+ 8.599e-10 6.864e-10 -9.066 -9.163 -0.098 (0) - FeOH+ 5.570e-10 4.465e-10 -9.254 -9.350 -0.096 (0) - FeCO3 3.950e-10 4.018e-10 -9.403 -9.396 0.007 (0) - Fe(OH)2 1.941e-13 1.975e-13 -12.712 -12.704 0.007 (0) - FeHSO4+ 3.732e-15 2.979e-15 -14.428 -14.526 -0.098 (0) - Fe(OH)3- 4.757e-16 3.813e-16 -15.323 -15.419 -0.096 (0) - Fe(HS)2 1.428e-18 1.452e-18 -17.845 -17.838 0.007 (0) - Fe(HS)3- 4.853e-26 3.874e-26 -25.314 -25.412 -0.098 (0) -Fe(3) 3.375e-14 + FeCl+ 9.267e-10 7.396e-10 -9.033 -9.131 -0.098 (0) + FeCl+2 1.028e-24 4.243e-25 -23.988 -24.372 -0.384 (0) + FeCl2+ 4.658e-26 3.734e-26 -25.332 -25.428 -0.096 (0) + FeCl3 7.230e-29 7.355e-29 -28.141 -28.133 0.007 (0) +Fe(2) 8.858e-08 + Fe+2 6.258e-08 2.720e-08 -7.204 -7.565 -0.362 -21.54 + FeSO4 2.325e-08 2.366e-08 -7.634 -7.626 0.007 (0) + FeCl+ 9.267e-10 7.396e-10 -9.033 -9.131 -0.098 (0) + FeHCO3+ 8.603e-10 6.866e-10 -9.065 -9.163 -0.098 (0) + FeOH+ 5.572e-10 4.467e-10 -9.254 -9.350 -0.096 (0) + FeCO3 3.948e-10 4.016e-10 -9.404 -9.396 0.007 (0) + Fe(OH)2 1.941e-13 1.974e-13 -12.712 -12.705 0.007 (0) + FeHSO4+ 3.747e-15 2.990e-15 -14.426 -14.524 -0.098 (0) + Fe(OH)3- 4.751e-16 3.808e-16 -15.323 -15.419 -0.096 (0) + Fe(HS)2 1.426e-18 1.451e-18 -17.846 -17.838 0.007 (0) + Fe(HS)3- 4.844e-26 3.866e-26 -25.315 -25.413 -0.098 (0) +Fe(3) 3.376e-14 Fe(OH)3 2.704e-14 2.751e-14 -13.568 -13.561 0.007 (0) - Fe(OH)2+ 5.098e-15 4.108e-15 -14.293 -14.386 -0.094 (0) - Fe(OH)4- 1.618e-15 1.304e-15 -14.791 -14.885 -0.094 (0) - FeOH+2 5.781e-19 2.387e-19 -18.238 -18.622 -0.384 (0) - FeSO4+ 4.751e-23 3.809e-23 -22.323 -22.419 -0.096 (0) - Fe(SO4)2- 5.096e-24 4.068e-24 -23.293 -23.391 -0.098 (0) - Fe+3 3.507e-24 7.115e-25 -23.455 -24.148 -0.693 (0) - FeCl+2 1.025e-24 4.233e-25 -23.989 -24.373 -0.384 (0) - FeCl2+ 4.647e-26 3.725e-26 -25.333 -25.429 -0.096 (0) - FeCl3 7.215e-29 7.339e-29 -28.142 -28.134 0.007 (0) - FeHSO4+2 4.827e-30 1.960e-30 -29.316 -29.708 -0.391 (0) - Fe2(OH)2+4 5.646e-35 1.534e-36 -34.248 -35.814 -1.566 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -45.434 -47.881 -2.447 (0) -H(0) 6.834e-12 - H2 3.417e-12 3.476e-12 -11.466 -11.459 0.007 28.61 + Fe(OH)2+ 5.102e-15 4.112e-15 -14.292 -14.386 -0.094 (0) + Fe(OH)4- 1.616e-15 1.303e-15 -14.791 -14.885 -0.094 (0) + FeOH+2 5.793e-19 2.391e-19 -18.237 -18.621 -0.384 (0) + FeSO4+ 4.772e-23 3.825e-23 -22.321 -22.417 -0.096 (0) + Fe(SO4)2- 5.127e-24 4.092e-24 -23.290 -23.388 -0.098 (0) + Fe+3 3.518e-24 7.133e-25 -23.454 -24.147 -0.693 (0) + FeCl+2 1.028e-24 4.243e-25 -23.988 -24.372 -0.384 (0) + FeCl2+ 4.658e-26 3.734e-26 -25.332 -25.428 -0.096 (0) + FeCl3 7.230e-29 7.355e-29 -28.141 -28.133 0.007 (0) + FeHSO4+2 4.854e-30 1.970e-30 -29.314 -29.706 -0.392 (0) + Fe2(OH)2+4 5.674e-35 1.539e-36 -34.246 -35.813 -1.567 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -45.431 -47.879 -2.448 (0) +H(0) 6.828e-12 + H2 3.414e-12 3.473e-12 -11.467 -11.459 0.007 28.61 Na 2.501e-02 Na+ 2.441e-02 1.958e-02 -1.612 -1.708 -0.096 -1.15 - NaSO4- 5.946e-04 4.792e-04 -3.226 -3.319 -0.094 15.90 - NaHCO3 2.735e-06 2.782e-06 -5.563 -5.556 0.007 1.80 - NaCO3- 2.817e-07 2.249e-07 -6.550 -6.648 -0.098 -0.46 - NaOH 1.013e-18 1.030e-18 -17.995 -17.987 0.007 (0) + NaSO4- 5.956e-04 4.800e-04 -3.225 -3.319 -0.094 15.90 + NaHCO3 2.732e-06 2.780e-06 -5.563 -5.556 0.007 1.80 + NaCO3- 2.812e-07 2.244e-07 -6.551 -6.649 -0.098 -0.46 + NaOH 1.012e-18 1.029e-18 -17.995 -17.988 0.007 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.471 -69.463 0.007 30.40 -S(-2) 3.530e-10 - HS- 3.125e-10 2.449e-10 -9.505 -9.611 -0.106 20.83 - H2S 4.045e-11 4.115e-11 -10.393 -10.386 0.007 37.16 - S-2 3.728e-15 1.539e-15 -14.429 -14.813 -0.384 (0) - Fe(HS)2 1.428e-18 1.452e-18 -17.845 -17.838 0.007 (0) - Fe(HS)3- 4.853e-26 3.874e-26 -25.314 -25.412 -0.098 (0) -S(6) 1.708e-02 - SO4-2 1.190e-02 4.882e-03 -1.924 -2.311 -0.387 15.42 - CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50 - NaSO4- 5.946e-04 4.792e-04 -3.226 -3.319 -0.094 15.90 - FeSO4 2.319e-08 2.359e-08 -7.635 -7.627 0.007 (0) - HSO4- 1.143e-08 9.121e-09 -7.942 -8.040 -0.098 40.50 - CaHSO4+ 7.381e-10 5.892e-10 -9.132 -9.230 -0.098 (0) - FeHSO4+ 3.732e-15 2.979e-15 -14.428 -14.526 -0.098 (0) - FeSO4+ 4.751e-23 3.809e-23 -22.323 -22.419 -0.096 (0) - Fe(SO4)2- 5.096e-24 4.068e-24 -23.293 -23.391 -0.098 (0) - FeHSO4+2 4.827e-30 1.960e-30 -29.316 -29.708 -0.391 (0) + O2 0.000e+00 0.000e+00 -69.470 -69.463 0.007 30.40 +S(-2) 3.527e-10 + HS- 3.122e-10 2.447e-10 -9.506 -9.611 -0.106 20.83 + H2S 4.044e-11 4.114e-11 -10.393 -10.386 0.007 37.16 + S-2 3.722e-15 1.537e-15 -14.429 -14.813 -0.384 (0) + Fe(HS)2 1.426e-18 1.451e-18 -17.846 -17.838 0.007 (0) + Fe(HS)3- 4.844e-26 3.866e-26 -25.315 -25.413 -0.098 (0) +S(6) 1.713e-02 + SO4-2 1.193e-02 4.890e-03 -1.923 -2.311 -0.387 15.42 + CaSO4 4.601e-03 4.680e-03 -2.337 -2.330 0.007 7.50 + NaSO4- 5.956e-04 4.800e-04 -3.225 -3.319 -0.094 15.90 + FeSO4 2.325e-08 2.366e-08 -7.634 -7.626 0.007 (0) + HSO4- 1.146e-08 9.144e-09 -7.941 -8.039 -0.098 40.50 + CaHSO4+ 7.413e-10 5.916e-10 -9.130 -9.228 -0.098 (0) + FeHSO4+ 3.747e-15 2.990e-15 -14.426 -14.524 -0.098 (0) + FeSO4+ 4.772e-23 3.825e-23 -22.321 -22.417 -0.096 (0) + Fe(SO4)2- 5.127e-24 4.092e-24 -23.290 -23.388 -0.098 (0) + FeHSO4+2 4.854e-30 1.970e-30 -29.314 -29.706 -0.392 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.31 -4.58 -4.27 CaSO4 + Anhydrite -0.30 -4.58 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -10.96 -13.81 -2.84 CH4 @@ -1149,13 +1149,13 @@ S(6) 1.708e-02 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -8.36 -11.46 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.33 -17.33 -7.99 H2S + H2S(g) -9.34 -17.33 -7.99 H2S Halite -4.98 -3.41 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.81 -9.46 -4.65 FeS Melanterite -7.67 -9.88 -2.21 FeSO4:7H2O O2(g) -66.57 -69.46 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 + Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.89 -13.78 -10.89 FeCO3 Sulfur -6.96 -2.08 4.88 S diff --git a/ex5.sel b/ex5.sel index 7f0d6c65..ccb13663 100644 --- a/ex5.sel +++ b/ex5.sel @@ -1,8 +1,8 @@ sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum 1 i_soln 1 -99 -99 -99 7 4 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 - 1 react 1 -99 0 1 8.27477 -4.93739 0.0000e+00 1.0000e+01 -3.1358e-08 1.0000e+01 1.0519e-08 9.9995e+00 -4.9597e-04 9.9995e+00 -4.8974e-04 0.0000e+00 0.0000e+00 -6.1246 - 1 react 1 -99 0 2 8.16638 -4.28067 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2943e-04 1.0000e+01 1.3983e-04 0.0000e+00 0.0000e+00 -2.0122 - 1 react 1 -99 0 3 7.97604 -3.96197 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9379e-03 1.0002e+01 2.3943e-03 0.0000e+00 0.0000e+00 -1.0498 - 1 react 1 -99 0 4 7.87735 -3.80774 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5595e-03 1.0005e+01 5.1050e-03 0.0000e+00 0.0000e+00 -0.6337 - 1 react 1 -99 0 5 7.72175 -3.569 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6175e-02 1.0016e+01 1.5822e-02 0.0000e+00 0.0000e+00 -0.0118 - 1 react 1 -99 0 6 7.71634 -3.56189 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6843e-02 1.0026e+01 2.6488e-02 9.5911e-03 9.5911e-03 0.0000 + 1 react 1 -99 0 1 8.27477 -4.93739 0.0000e+00 1.0000e+01 -3.1358e-08 1.0000e+01 1.0519e-08 9.9995e+00 -4.9597e-04 9.9995e+00 -4.8974e-04 0.0000e+00 0.0000e+00 -6.1261 + 1 react 1 -99 0 2 8.16638 -4.28067 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2943e-04 1.0000e+01 1.3983e-04 0.0000e+00 0.0000e+00 -2.0137 + 1 react 1 -99 0 3 7.97604 -3.96197 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9379e-03 1.0002e+01 2.3943e-03 0.0000e+00 0.0000e+00 -1.0513 + 1 react 1 -99 0 4 7.87735 -3.80774 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5595e-03 1.0005e+01 5.1050e-03 0.0000e+00 0.0000e+00 -0.6352 + 1 react 1 -99 0 5 7.72175 -3.569 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6175e-02 1.0016e+01 1.5822e-02 0.0000e+00 0.0000e+00 -0.0132 + 1 react 1 -99 0 6 7.71597 -3.56133 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6843e-02 1.0026e+01 2.6488e-02 9.5494e-03 9.5494e-03 0.0000 diff --git a/ex6.out b/ex6.out index 9496f7a2..3b9d8acf 100644 --- a/ex6.out +++ b/ex6.out @@ -3882,7 +3882,7 @@ End of simulation. Reading input data for simulation 12. ------------------------------------- ------------------------------- -End of Run after 0.49 Seconds. ------------------------------- +----------------------------- +End of Run after 0.5 Seconds. +----------------------------- diff --git a/ex7.out b/ex7.out index f738538a..dd0a5b3f 100644 --- a/ex7.out +++ b/ex7.out @@ -3135,6 +3135,6 @@ Reading input data for simulation 4. ------------------------------------ ------------------------------ -End of Run after 0.04 Seconds. +End of Run after 0.05 Seconds. ------------------------------ diff --git a/ex8.out b/ex8.out index 6722292e..f8569937 100644 --- a/ex8.out +++ b/ex8.out @@ -3880,6 +3880,6 @@ Reading input data for simulation 34. ------------------------------------- ------------------------------ -End of Run after 0.04 Seconds. +End of Run after 0.06 Seconds. ------------------------------ diff --git a/ex9.out b/ex9.out index bd5fefca..ca53ae9b 100644 --- a/ex9.out +++ b/ex9.out @@ -1355,6 +1355,6 @@ Reading input data for simulation 3. ------------------------------------ ------------------------------ -End of Run after 0.04 Seconds. +End of Run after 0.05 Seconds. ------------------------------