Input file: ../examples/ex18 Output file: ex18.out Database file: ../database/phreeqc.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES RATES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ TITLE Example 18.--Inverse modeling of Madison aquifer SOLUTION 1 Recharge number 3 units mmol/kgw temp 9.9 pe 0. pH 7.55 Ca 1.2 Mg 1.01 Na 0.02 K 0.02 Fe(2) 0.001 Cl 0.02 S(6) 0.16 S(-2) 0 C(4) 4.30 isotope 13C -7.0 1.4 isotope 34S 9.7 0.9 SOLUTION 2 Mysse units mmol/kgw temp 63. pH 6.61 pe 0. redox S(6)/S(-2) Ca 11.28 Mg 4.54 Na 31.89 K 2.54 Fe(2) 0.0004 Cl 17.85 S(6) 19.86 S(-2) 0.26 C(4) 6.87 isotope 13C -2.3 0.2 isotope 34S(6) 16.3 1.5 isotope 34S(-2) -22.1 7 INVERSE_MODELING 1 solutions 1 2 uncertainty 0.05 range isotopes 13C 34S balances Fe(2) 1.0 ph 0.1 phases Dolomite dis 13C 3.0 2 Calcite pre 13C -1.5 1 Anhydrite dis 34S 13.5 2 CH2O dis 13C -25.0 5 Goethite Pyrite pre 34S -22. 2 CaX2 pre Ca.75Mg.25X2 pre MgX2 pre NaX Halite Sylvite PHASES Sylvite KCl = K+ + Cl- log_k 0.0 CH2O CH2O + H2O = CO2 + 4H+ + 4e- log_k 0.0 EXCHANGE_SPECIES 0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2 log_k 0.0 END ----- TITLE ----- Example 18.--Inverse modeling of Madison aquifer ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. Recharge number 3 -----------------------------Solution composition------------------------------ Elements Molality Moles C(4) 4.300e-03 4.300e-03 Ca 1.200e-03 1.200e-03 Cl 2.000e-05 2.000e-05 Fe(2) 1.000e-06 1.000e-06 K 2.000e-05 2.000e-05 Mg 1.010e-03 1.010e-03 Na 2.000e-05 2.000e-05 S(6) 1.600e-04 1.600e-04 ----------------------------Description of solution---------------------------- pH = 7.550 pe = 0.000 Specific Conductance (µS/cm, 10°C) = 270 Density (g/cm³) = 0.99999 Volume (L) = 1.00035 Activity of water = 1.000 Ionic strength (mol/kgw) = 6.547e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.016e-03 Total CO2 (mol/kg) = 4.300e-03 Temperature (°C) = 9.90 Electrical balance (eq) = 1.061e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24 Iterations = 8 Total H = 1.110164e+02 Total O = 5.551946e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.126e-07 1.034e-07 -6.948 -6.985 -0.037 -4.98 H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 C(4) 4.300e-03 HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 23.19 CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001 33.66 MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93 CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96 CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -7.22 CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66 MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07 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) NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 1.80 (CO2)2 9.408e-10 9.423e-10 -9.026 -9.026 0.001 67.31 NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.99 Ca 1.200e-03 Ca+2 1.152e-03 8.322e-04 -2.939 -3.080 -0.141 -18.31 CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96 CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78 CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66 CaOH+ 5.327e-09 4.900e-09 -8.274 -8.310 -0.036 (0) CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0) 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 -23.20 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 39.09 FeOH+ 1.965e-09 1.811e-09 -8.707 -8.742 -0.036 (0) FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) Fe(OH)2 1.369e-13 1.371e-13 -12.864 -12.863 0.001 (0) FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0) Fe(OH)3- 1.677e-16 1.545e-16 -15.775 -15.811 -0.036 (0) H(0) 1.316e-18 H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 28.63 K 2.000e-05 K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.43 KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 33.57 Mg 1.010e-03 Mg+2 9.661e-04 7.009e-04 -3.015 -3.154 -0.139 -21.10 MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93 MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11 MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07 MgOH+ 2.324e-08 2.147e-08 -7.634 -7.668 -0.034 (0) Na 2.000e-05 Na+ 1.995e-05 1.837e-05 -4.700 -4.736 -0.036 -2.42 NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 1.80 NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -0.035 14.34 NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.99 NaOH 1.897e-22 1.900e-22 -21.722 -21.721 0.001 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94 S(6) 1.600e-04 SO4-2 1.364e-04 9.822e-05 -3.865 -4.008 -0.143 11.87 CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78 MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11 KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 33.57 NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -0.035 14.34 FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 39.09 HSO4- 2.151e-10 1.978e-10 -9.667 -9.704 -0.036 38.92 CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0) FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) Anhydrite -2.97 -7.09 -4.12 CaSO4 Aragonite -0.20 -8.46 -8.25 CaCO3 Calcite -0.05 -8.46 -8.41 CaCO3 CH2O -33.73 -33.73 0.00 CH2O CO2(g) -2.26 -3.53 -1.27 CO2 Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2 Gypsum -2.49 -7.09 -4.60 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 Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O O2(g) -58.39 -61.15 -2.76 O2 Siderite -0.86 -11.66 -10.79 FeCO3 Sylvite -9.47 -9.47 0.00 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Initial solution 2. Mysse -----------------------------Solution composition------------------------------ Elements Molality Moles C(4) 6.870e-03 6.870e-03 Ca 1.128e-02 1.128e-02 Cl 1.785e-02 1.785e-02 Fe(2) 4.000e-07 4.000e-07 K 2.540e-03 2.540e-03 Mg 4.540e-03 4.540e-03 Na 3.189e-02 3.189e-02 S(-2) 2.600e-04 2.600e-04 S(6) 1.986e-02 1.986e-02 ----------------------------Description of solution---------------------------- pH = 6.610 pe = 0.000 Specific Conductance (µS/cm, 63°C) = 9945 Density (g/cm³) = 0.98524 Volume (L) = 1.01938 Activity of water = 0.999 Ionic strength (mol/kgw) = 7.403e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.262e-03 Total CO2 (mol/kg) = 6.870e-03 Temperature (°C) = 63.00 Electrical balance (eq) = 3.239e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.15 Iterations = 8 Total H = 1.110179e+02 Total O = 5.560449e+01 ---------------------------------Redox couples--------------------------------- Redox couple pe Eh (volts) S(-2)/S(6) -3.6474 -0.2433 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.981e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62 H+ 2.966e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35 C(4) 6.870e-03 HCO3- 4.713e-03 3.742e-03 -2.327 -2.427 -0.100 26.22 CO2 1.781e-03 1.812e-03 -2.749 -2.742 0.007 36.36 CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66 MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11 NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 1.80 CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51 NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.55 CO3-2 2.794e-06 1.110e-06 -5.554 -5.955 -0.401 -5.31 MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09 (CO2)2 1.628e-07 1.656e-07 -6.788 -6.781 0.007 72.72 FeHCO3+ 1.176e-08 9.224e-09 -7.930 -8.035 -0.105 (0) FeCO3 6.455e-10 6.566e-10 -9.190 -9.183 0.007 (0) Ca 1.128e-02 Ca+2 7.602e-03 3.036e-03 -2.119 -2.518 -0.399 -17.56 CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42 CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66 CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51 CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0) CaOH+ 2.612e-09 2.050e-09 -8.583 -8.688 -0.105 (0) Cl 1.785e-02 Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29 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 -19.93 FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 -6.81 FeHCO3+ 1.176e-08 9.224e-09 -7.930 -8.035 -0.105 (0) Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0) FeCO3 6.455e-10 6.566e-10 -9.190 -9.183 0.007 (0) FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0) FeOH+ 4.985e-10 3.935e-10 -9.302 -9.405 -0.103 (0) Fe(OH)2 2.512e-13 2.555e-13 -12.600 -12.593 0.007 (0) FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0) Fe(OH)3- 6.811e-17 5.377e-17 -16.167 -16.269 -0.103 (0) H(0) 1.182e-09 H2 5.912e-10 6.014e-10 -9.228 -9.221 0.007 28.58 K 2.540e-03 K+ 2.393e-03 1.848e-03 -2.621 -2.733 -0.112 10.02 KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 34.54 Mg 4.540e-03 MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77 Mg+2 2.095e-03 8.661e-04 -2.679 -3.062 -0.384 -22.47 MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11 MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09 MgOH+ 3.331e-07 2.684e-07 -6.477 -6.571 -0.094 (0) Na 3.189e-02 Na+ 3.089e-02 2.437e-02 -1.510 -1.613 -0.103 0.10 NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 13.56 NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 1.80 NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.55 NaOH 1.104e-18 1.123e-18 -17.957 -17.950 0.007 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.070 -63.062 0.007 32.51 S(-2) 2.600e-04 HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39 H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 37.26 Fe(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0) Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0) S-2 1.457e-09 5.656e-10 -8.837 -9.247 -0.411 (0) S(6) 1.986e-02 SO4-2 1.296e-02 5.000e-03 -1.887 -2.301 -0.414 17.22 CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42 MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77 NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 13.56 KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 34.54 HSO4- 3.882e-07 3.046e-07 -6.411 -6.516 -0.105 41.70 FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 -6.81 CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0) FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(336 K, 1 atm) 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) -0.94 -2.74 -1.80 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 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 Halite -5.07 -3.47 1.60 NaCl Mackinawite -0.29 -4.94 -4.65 FeS Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O O2(g) -59.99 -63.06 -3.07 O2 Pyrite 7.98 -9.57 -17.54 FeS2 Siderite -2.47 -13.56 -11.10 FeCO3 Sulfur -2.12 1.98 4.09 S Sylvite -4.59 -4.59 0.00 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. --------------------------------------------- Beginning of inverse modeling 1 calculations. --------------------------------------------- Using Cl1 standard precision optimization routine. Solution 1: Recharge number 3 Input Delta Input+Delta pH 7.550e+00 + 0.000e+00 = 7.550e+00 Alkalinity 4.016e-03 + 1.061e-04 = 4.122e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03 Cl 2.000e-05 + 0.000e+00 = 2.000e-05 Fe(2) 1.000e-06 + 0.000e+00 = 1.000e-06 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 K 2.000e-05 + 0.000e+00 = 2.000e-05 Mg 1.010e-03 + 0.000e+00 = 1.010e-03 Na 2.000e-05 + 0.000e+00 = 2.000e-05 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 S(6) 1.600e-04 + 0.000e+00 = 1.600e-04 X 0.000e+00 + 0.000e+00 = 0.000e+00 13C(-4) -7 + 0 = -7 13C(4) -7 + 0 = -7 34S(-2) 9.7 + 0 = 9.7 34S(6) 9.7 + 0 = 9.7 Solution 2: Mysse Input Delta Input+Delta pH 6.610e+00 + 0.000e+00 = 6.610e+00 Alkalinity 5.262e-03 + 0.000e+00 = 5.262e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 6.870e-03 + 0.000e+00 = 6.870e-03 Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 H(0) 1.182e-09 + 0.000e+00 = 1.182e-09 K 2.540e-03 + 0.000e+00 = 2.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03 Na 3.189e-02 + -1.253e-03 = 3.064e-02 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 X 0.000e+00 + 0.000e+00 = 0.000e+00 13C(-4) -2.3 + 0 = -2.3 13C(4) -2.3 + 0 = -2.3 34S(-2) -22.1 + 0 = -22.1 34S(6) 16.3 + 0 = 16.3 Isotopic composition of phases: 13C Dolomite 3 + 0 = 3 13C Calcite -1.5 + 0 = -1.5 34S Anhydrite 13.5 + -0.735333 = 12.7647 13C CH2O -25 + 4.07955 = -20.9205 34S Pyrite -22 + 2 = -20 Solution fractions: Minimum Maximum Solution 1 1.000e+00 9.999e-01 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum Dolomite 1.118e-02 1.022e-02 1.193e-02 CaMg(CO3)2 Calcite -2.404e-02 -2.597e-02 -2.115e-02 CaCO3 Anhydrite 2.294e-02 2.040e-02 2.380e-02 CaSO4 CH2O 4.248e-03 2.509e-03 5.833e-03 CH2O Goethite 9.936e-04 5.218e-04 1.424e-03 FeOOH Pyrite -9.942e-04 -1.424e-03 -5.235e-04 FeS2 MgX2 -7.653e-03 -8.578e-03 -6.972e-03 MgX2 NaX 1.531e-02 1.394e-02 1.716e-02 NaX Halite 1.531e-02 1.429e-02 1.633e-02 NaCl Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl Redox mole transfers: Fe(3) 9.936e-04 H(0) -1.182e-09 S(-2) -2.248e-03 Sum of residuals (epsilons in documentation): 2.327e+00 Sum of delta/uncertainty limit: 4.498e+00 Maximum fractional error in element concentration: 5.000e-02 Model contains minimum number of phases. =============================================================================== Solution 1: Recharge number 3 Input Delta Input+Delta pH 7.550e+00 + 0.000e+00 = 7.550e+00 Alkalinity 4.016e-03 + 1.061e-04 = 4.122e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03 Cl 2.000e-05 + 0.000e+00 = 2.000e-05 Fe(2) 1.000e-06 + 0.000e+00 = 1.000e-06 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 K 2.000e-05 + 0.000e+00 = 2.000e-05 Mg 1.010e-03 + 0.000e+00 = 1.010e-03 Na 2.000e-05 + 0.000e+00 = 2.000e-05 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 S(6) 1.600e-04 + 0.000e+00 = 1.600e-04 X 0.000e+00 + 0.000e+00 = 0.000e+00 13C(-4) -7 + 0 = -7 13C(4) -7 + 0 = -7 34S(-2) 9.7 + 0 = 9.7 34S(6) 9.7 + 0 = 9.7 Solution 2: Mysse Input Delta Input+Delta pH 6.610e+00 + 0.000e+00 = 6.610e+00 Alkalinity 5.262e-03 + 0.000e+00 = 5.262e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 6.870e-03 + -3.435e-04 = 6.527e-03 Ca 1.128e-02 + -1.232e-04 = 1.116e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 H(0) 1.182e-09 + 0.000e+00 = 1.182e-09 K 2.540e-03 + 0.000e+00 = 2.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03 Na 3.189e-02 + -1.007e-03 = 3.088e-02 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 X 0.000e+00 + 0.000e+00 = 0.000e+00 13C(-4) -2.3 + 0 = -2.3 13C(4) -2.3 + 0 = -2.3 34S(-2) -22.1 + 0 = -22.1 34S(6) 16.3 + 0 = 16.3 Isotopic composition of phases: 13C Dolomite 3 + 2 = 5 13C Calcite -1.5 + -1 = -2.5 34S Anhydrite 13.5 + -0.164871 = 13.3351 13C CH2O -25 + 5 = -20 34S Pyrite -22 + 2 = -20 Solution fractions: Minimum Maximum Solution 1 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum Dolomite 5.474e-03 4.995e-03 5.839e-03 CaMg(CO3)2 Calcite -1.223e-02 -1.337e-02 -1.069e-02 CaCO3 Anhydrite 2.255e-02 2.040e-02 2.298e-02 CaSO4 CH2O 3.512e-03 2.509e-03 4.299e-03 CH2O Goethite 7.973e-04 5.218e-04 1.015e-03 FeOOH Pyrite -7.979e-04 -1.015e-03 -5.235e-04 FeS2 Ca.75Mg.25X2 -7.777e-03 -8.578e-03 -6.972e-03 Ca.75Mg.25X2 NaX 1.555e-02 1.394e-02 1.716e-02 NaX Halite 1.531e-02 1.429e-02 1.633e-02 NaCl Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl Redox mole transfers: Fe(3) 7.973e-04 H(0) -1.182e-09 S(-2) -1.856e-03 Sum of residuals (epsilons in documentation): 3.402e+00 Sum of delta/uncertainty limit: 7.461e+00 Maximum fractional error in element concentration: 5.000e-02 Model contains minimum number of phases. =============================================================================== Summary of inverse modeling: Number of models found: 2 Number of minimal models found: 2 Number of infeasible sets of phases saved: 28 Number of calls to cl1: 80 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ ------------------------------- End of Run after 0.038 Seconds. -------------------------------