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) = 271 Density (g/cm³) = 0.99999 Volume (L) = 1.00035 Viscosity (mPa s) = 1.31276 Activity of water = 1.000 Ionic strength (mol/kgw) = 6.543e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.016e-03 Total CO2 (mol/kg) = 4.300e-03 Temperature (°C) = 9.90 Electrical balance (eq) = 1.063e-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 22.87 CO2 2.971e-04 2.974e-04 -3.527 -3.527 0.000 33.66 MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93 CaHCO3+ 3.027e-05 2.794e-05 -4.519 -4.554 -0.035 8.96 CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -6.29 CaCO3 4.730e-06 4.737e-06 -5.325 -5.324 0.001 -14.66 MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07 FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0) NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00 (CO2)2 9.408e-10 9.423e-10 -9.026 -9.026 0.001 67.31 Ca 1.200e-03 Ca+2 1.152e-03 8.324e-04 -2.938 -3.080 -0.141 -18.31 CaHCO3+ 3.027e-05 2.794e-05 -4.519 -4.554 -0.035 8.96 CaSO4 1.277e-05 1.279e-05 -4.894 -4.893 0.001 6.78 CaCO3 4.730e-06 4.737e-06 -5.325 -5.324 0.001 -14.66 CaOH+ 5.328e-09 4.901e-09 -8.273 -8.310 -0.036 (0) CaHSO4+ 2.133e-12 1.962e-12 -11.671 -11.707 -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) HCl 1.948e-13 1.960e-13 -12.711 -12.708 0.003 (0) Fe(2) 1.000e-06 Fe+2 7.297e-07 5.298e-07 -6.137 -6.276 -0.139 -23.20 FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0) FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 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+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0) Fe(OH)3- 1.678e-16 1.546e-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- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30 Mg 1.010e-03 Mg+2 9.648e-04 7.000e-04 -3.016 -3.155 -0.139 -21.10 MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93 MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13 MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07 MgOH+ 2.321e-08 2.144e-08 -7.634 -7.669 -0.034 (0) Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28 Na 2.000e-05 Na+ 1.996e-05 1.838e-05 -4.700 -4.736 -0.036 -2.42 NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00 NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45 NaOH 1.899e-22 1.902e-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 1.352e-04 9.734e-05 -3.869 -4.012 -0.143 11.93 CaSO4 1.277e-05 1.279e-05 -4.894 -4.893 0.001 6.78 MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13 NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45 KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30 Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28 FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09 HSO4- 2.132e-10 1.961e-10 -9.671 -9.708 -0.036 38.92 CaHSO4+ 2.133e-12 1.962e-12 -11.671 -11.707 -0.036 (0) FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -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 Arcanite -11.37 -13.48 -2.11 K2SO4 Calcite -0.06 -8.46 -8.40 CaCO3 CH2O -33.73 -33.73 0.00 CH2O CO2(g) -2.26 -3.53 -1.27 CO2 Dolomite -0.11 -16.99 -16.88 CaMg(CO3)2 Epsomite -5.33 -7.17 -1.83 MgSO4:7H2O 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 Hexahydrite -5.58 -7.17 -1.59 MgSO4:6H2O Kieserite -5.85 -7.17 -1.32 MgSO4:H2O Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O Mirabilite -11.51 -13.48 -1.97 Na2SO4:10H2O 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 Thenardite -13.25 -13.48 -0.23 Na2SO4 **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) = 9924 Density (g/cm³) = 0.98525 Volume (L) = 1.01937 Viscosity (mPa s) = 0.45381 Activity of water = 0.999 Ionic strength (mol/kgw) = 7.390e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.286e-03 Total CO2 (mol/kg) = 6.870e-03 Temperature (°C) = 63.00 Electrical balance (eq) = 3.215e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.14 Iterations = 8 (16 overall) Total H = 1.110179e+02 Total O = 5.560451e+01 ---------------------------------Redox couples--------------------------------- Redox couple pe Eh (volts) S(-2)/S(6) -3.6464 -0.2432 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.980e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62 H+ 2.965e-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- 4.610e-03 3.661e-03 -2.336 -2.436 -0.100 26.07 CO2 1.753e-03 1.773e-03 -2.756 -2.751 0.005 36.36 CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66 NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00 MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11 CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51 CO3-2 2.732e-06 1.086e-06 -5.563 -5.964 -0.401 -2.45 MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09 (CO2)2 1.558e-07 1.585e-07 -6.807 -6.800 0.007 72.72 FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0) FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0) Ca 1.128e-02 Ca+2 7.562e-03 3.022e-03 -2.121 -2.520 -0.398 -17.56 CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42 CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66 CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51 CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0) CaOH+ 2.600e-09 2.040e-09 -8.585 -8.690 -0.105 (0) Cl 1.785e-02 Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29 HCl 8.590e-10 9.235e-10 -9.066 -9.035 0.031 (0) FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0) Fe(2) 4.000e-07 Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0) Fe+2 5.993e-08 2.462e-08 -7.222 -7.609 -0.386 -19.94 FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81 FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0) Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0) FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0) FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0) FeOH+ 4.978e-10 3.930e-10 -9.303 -9.406 -0.103 (0) Fe(OH)2 2.509e-13 2.552e-13 -12.601 -12.593 0.007 (0) FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0) Fe(OH)3- 6.802e-17 5.370e-17 -16.167 -16.270 -0.103 (0) H(0) 1.177e-09 H2 5.885e-10 5.986e-10 -9.230 -9.223 0.007 28.58 K 2.540e-03 K+ 2.503e-03 1.934e-03 -2.601 -2.714 -0.112 10.02 KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41 Mg 4.540e-03 MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94 Mg+2 1.847e-03 7.643e-04 -2.733 -3.117 -0.383 -22.47 MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11 Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17 MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09 MgOH+ 2.939e-07 2.368e-07 -6.532 -6.626 -0.094 (0) Na 3.189e-02 Na+ 3.123e-02 2.464e-02 -1.505 -1.608 -0.103 0.10 NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08 NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00 NaOH 1.116e-18 1.135e-18 -17.952 -17.945 0.007 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.066 -63.058 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 42.59 Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0) Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0) S-2 1.456e-09 5.657e-10 -8.837 -9.247 -0.411 (0) (H2S)2 1.345e-09 1.368e-09 -8.871 -8.864 0.007 27.88 S(6) 1.986e-02 SO4-2 1.320e-02 5.093e-03 -1.880 -2.293 -0.414 16.79 CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42 MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94 NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08 Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17 KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41 HSO4- 3.953e-07 3.102e-07 -6.403 -6.508 -0.105 41.70 FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81 CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0) FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(336 K, 1 atm) Anhydrite -0.07 -4.81 -4.75 CaSO4 Aragonite 0.19 -8.48 -8.67 CaCO3 Arcanite -6.17 -7.72 -1.55 K2SO4 Calcite 0.44 -8.48 -8.92 CaCO3 CH2O -14.60 -14.60 0.00 CH2O CO2(g) -0.95 -2.75 -1.80 CO2 Dolomite 0.49 -17.56 -18.06 CaMg(CO3)2 Epsomite -3.91 -5.41 -1.50 MgSO4:7H2O FeS(ppt) -1.03 -4.94 -3.92 FeS Gypsum -0.15 -4.81 -4.66 CaSO4:2H2O H2(g) -6.08 -9.22 -3.14 H2 H2O(g) -0.65 -0.00 0.65 H2O H2S(g) -2.63 -10.55 -7.92 H2S Halite -5.06 -3.47 1.60 NaCl Hexahydrite -3.90 -5.41 -1.51 MgSO4:6H2O Kieserite -4.09 -5.41 -1.32 MgSO4:H2O Mackinawite -0.29 -4.94 -4.65 FeS Melanterite -8.05 -9.91 -1.85 FeSO4:7H2O Mirabilite -5.46 -5.52 -0.06 Na2SO4:10H2O O2(g) -59.99 -63.06 -3.07 O2 Pyrite 7.98 -9.57 -17.54 FeS2 Siderite -2.48 -13.57 -11.10 FeCO3 Sulfur -2.11 1.98 4.09 S Sylvite -4.57 -4.57 0.00 KCl Thenardite -5.02 -5.51 -0.49 Na2SO4 **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 + 1.063e-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 5.286e-03 + 0.000e+00 = 5.286e-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) 1.177e-09 + 0.000e+00 = 1.177e-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 + -1.229e-03 = 3.066e-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 + -0.715702 = 12.7843 13C CH2O -25 + 3.93546 = -21.0645 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 Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm) Dolomite 1.120e-02 1.022e-02 1.194e-02 CaMg(CO3)2 ( 1.06, 0.49) Calcite -2.404e-02 -2.597e-02 -2.113e-02 CaCO3 ( 0.46, 0.44) Anhydrite 2.293e-02 2.037e-02 2.378e-02 CaSO4 ( -2.35, -0.07) CH2O 4.222e-03 2.482e-03 5.808e-03 CH2O ( , ) Goethite 9.867e-04 5.146e-04 1.418e-03 FeOOH ( , ) Pyrite -9.873e-04 -1.417e-03 -5.163e-04 FeS2 ( , ) MgX2 -7.665e-03 -8.591e-03 -6.972e-03 MgX2 ( , ) NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , ) Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06) Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57) Redox mole transfers: Fe(3) 9.867e-04 H(0) -1.177e-09 S(-2) -2.235e-03 Sum of residuals (epsilons in documentation): 2.313e+00 Sum of delta/uncertainty limit: 4.445e+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 + 1.063e-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 5.286e-03 + 0.000e+00 = 5.286e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 6.870e-03 + -3.426e-04 = 6.527e-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) 1.177e-09 + 0.000e+00 = 1.177e-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 + -1.229e-03 = 3.066e-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 + -0.146069 = 13.3539 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 Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm) Dolomite 5.446e-03 4.995e-03 5.842e-03 CaMg(CO3)2 ( 1.06, 0.49) Calcite -1.215e-02 -1.337e-02 -1.066e-02 CaCO3 ( 0.46, 0.44) Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.35, -0.07) CH2O 3.488e-03 2.482e-03 4.301e-03 CH2O ( , ) Goethite 7.909e-04 5.146e-04 1.016e-03 FeOOH ( , ) Pyrite -7.915e-04 -1.015e-03 -5.163e-04 FeS2 ( , ) Ca.75Mg.25X2 -7.665e-03 -8.591e-03 -6.972e-03 Ca.75Mg.25X2 ( , ) NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , ) Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06) Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57) Redox mole transfers: Fe(3) 7.909e-04 H(0) -1.177e-09 S(-2) -1.843e-03 Sum of residuals (epsilons in documentation): 3.321e+00 Sum of delta/uncertainty limit: 7.370e+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. ------------------------------------