Input file: ../examples/ex16 Output file: ex16.out Database file: ../database/phreeqc.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES RATES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ TITLE Example 16.--Inverse modeling of Sierra springs SOLUTION_SPREAD units mmol/L Number pH Si Ca Mg Na K Alkalinity S(6) Cl 1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014 2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03 INVERSE_MODELING 1 solutions 1 2 uncertainty 0.025 range phases Halite Gypsum Kaolinite precip Ca-montmorillonite precip CO2(g) Calcite Chalcedony precip Biotite dissolve Plagioclase dissolve balances Ca 0.05 0.025 PHASES Biotite KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4 log_k 0.0 # No log_k, Inverse modeling only Plagioclase Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = 0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4 log_k 0.0 # No log_k, inverse modeling only END ----- TITLE ----- Example 16.--Inverse modeling of Sierra springs ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. -----------------------------Solution composition------------------------------ Elements Molality Moles Alkalinity 3.280e-04 3.280e-04 Ca 7.800e-05 7.800e-05 Cl 1.400e-05 1.400e-05 K 2.800e-05 2.800e-05 Mg 2.900e-05 2.900e-05 Na 1.340e-04 1.340e-04 S(6) 1.000e-05 1.000e-05 Si 2.730e-04 2.730e-04 ----------------------------Description of solution---------------------------- pH = 6.200 pe = 4.000 Specific Conductance (uS/cm, 25 oC) = 37 Density (g/cm3) = 0.99708 Volume (L) = 1.00305 Activity of water = 1.000 Ionic strength = 4.852e-04 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 7.825e-04 Total CO2 (mol/kg) = 7.825e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 1.400e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90 Iterations = 7 Total H = 1.110139e+02 Total O = 5.550924e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.465e-07 6.310e-07 -6.189 -6.200 -0.011 0.00 OH- 1.645e-08 1.604e-08 -7.784 -7.795 -0.011 -4.12 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(4) 7.825e-04 CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 29.09 HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.70 CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 MgHCO3+ 1.003e-07 9.781e-08 -6.999 -7.010 -0.011 5.47 CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -5.55 NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 2.13 CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 MgCO3 5.928e-10 5.929e-10 -9.227 -9.227 0.000 -17.09 NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -0.63 Ca 7.800e-05 Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17 CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 CaSO4 1.110e-07 1.111e-07 -6.954 -6.954 0.000 7.50 CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 (0) CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0) Cl 1.400e-05 Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07 H(0) 5.636e-24 H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 28.61 K 2.800e-05 K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 9.00 KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 (0) Mg 2.900e-05 Mg+2 2.885e-05 2.612e-05 -4.540 -4.583 -0.043 -21.86 MgHCO3+ 1.003e-07 9.781e-08 -6.999 -7.010 -0.011 5.47 MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84 MgCO3 5.928e-10 5.929e-10 -9.227 -9.227 0.000 -17.09 MgOH+ 1.541e-10 1.503e-10 -9.812 -9.823 -0.011 (0) Na 1.340e-04 Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011 -1.40 NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 2.13 NaSO4- 5.970e-09 5.823e-09 -8.224 -8.235 -0.011 18.41 NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -0.63 NaOH 2.096e-22 2.096e-22 -21.679 -21.679 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40 S(6) 1.000e-05 SO4-2 9.827e-06 8.892e-06 -5.008 -5.051 -0.043 13.98 CaSO4 1.110e-07 1.111e-07 -6.954 -6.954 0.000 7.50 MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84 NaSO4- 5.970e-09 5.823e-09 -8.224 -8.235 -0.011 18.41 KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 (0) HSO4- 5.594e-10 5.455e-10 -9.252 -9.263 -0.011 40.27 CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0) Si 2.730e-04 H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08 H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96 H2SiO4-2 7.598e-15 6.877e-15 -14.119 -14.163 -0.043 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) 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 Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4 CO2(g) -1.88 -3.34 -1.46 CO2 Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2 Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O H2(g) -20.45 -23.55 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -10.32 -8.75 1.57 NaCl O2(g) -42.39 -45.28 -2.89 O2 Quartz 0.42 -3.56 -3.98 SiO2 Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -0.85 -3.56 -2.71 SiO2 Sylvite -10.33 -9.43 0.90 KCl Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2 **For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm. For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm Initial solution 2. -----------------------------Solution composition------------------------------ Elements Molality Moles Alkalinity 8.951e-04 8.951e-04 Ca 2.600e-04 2.600e-04 Cl 3.000e-05 3.000e-05 K 4.000e-05 4.000e-05 Mg 7.101e-05 7.101e-05 Na 2.590e-04 2.590e-04 S(6) 2.500e-05 2.500e-05 Si 4.100e-04 4.100e-04 ----------------------------Description of solution---------------------------- pH = 6.800 pe = 4.000 Specific Conductance (uS/cm, 25 oC) = 95 Density (g/cm3) = 0.99713 Volume (L) = 1.00309 Activity of water = 1.000 Ionic strength = 1.314e-03 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.199e-03 Total CO2 (mol/kg) = 1.199e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.400e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73 Iterations = 6 Total H = 1.110150e+02 Total O = 5.551125e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 0.00 OH- 6.652e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(4) 1.199e-03 HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.72 CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 29.09 CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48 CO3-2 2.972e-07 2.532e-07 -6.527 -6.596 -0.069 -5.49 NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 2.13 CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 0.000 -17.09 NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -0.61 Ca 2.600e-04 Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13 CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50 CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0) CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0) Cl 3.000e-05 Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08 H(0) 3.555e-25 H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61 K 4.000e-05 K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.01 KSO4- 5.713e-09 5.489e-09 -8.243 -8.261 -0.017 (0) Mg 7.101e-05 Mg+2 7.008e-05 5.977e-05 -4.154 -4.224 -0.069 -21.81 MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48 MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84 MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 0.000 -17.09 MgOH+ 1.424e-09 1.369e-09 -8.846 -8.864 -0.017 (0) Na 2.590e-04 Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.38 NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 2.13 NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 18.44 NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -0.61 NaOH 1.587e-21 1.588e-21 -20.799 -20.799 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40 S(6) 2.500e-05 SO4-2 2.389e-05 2.034e-05 -4.622 -4.692 -0.070 14.03 CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50 MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84 NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 18.44 KSO4- 5.713e-09 5.489e-09 -8.243 -8.261 -0.017 (0) HSO4- 3.265e-10 3.135e-10 -9.486 -9.504 -0.018 40.28 CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0) Si 4.100e-04 H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08 H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98 H2SiO4-2 1.920e-13 1.636e-13 -12.717 -12.786 -0.069 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) 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 Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4 CO2(g) -2.05 -3.52 -1.46 CO2 Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2 Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O H2(g) -21.65 -24.75 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -9.71 -8.14 1.57 NaCl O2(g) -39.99 -42.88 -2.89 O2 Quartz 0.59 -3.39 -3.98 SiO2 Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -0.68 -3.39 -2.71 SiO2 Sylvite -9.86 -8.96 0.90 KCl Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2 **For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm. For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm --------------------------------------------- Beginning of inverse modeling 1 calculations. --------------------------------------------- Using Cl1 standard precision optimization routine. Solution 1: Input Delta Input+Delta pH 6.200e+00 + 0.000e+00 = 6.200e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00 Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 7.825e-04 + 0.000e+00 = 7.825e-04 Ca 7.800e-05 + -2.550e-06 = 7.545e-05 Cl 1.400e-05 + 0.000e+00 = 1.400e-05 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 K 2.800e-05 + -7.000e-07 = 2.730e-05 Mg 2.900e-05 + 0.000e+00 = 2.900e-05 Na 1.340e-04 + 0.000e+00 = 1.340e-04 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 S(6) 1.000e-05 + 0.000e+00 = 1.000e-05 Si 2.730e-04 + 0.000e+00 = 2.730e-04 Solution 2: Input Delta Input+Delta pH 6.800e+00 + 0.000e+00 = 6.800e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00 Alkalinity 8.951e-04 + -1.480e-05 = 8.803e-04 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 1.199e-03 + 0.000e+00 = 1.199e-03 Ca 2.600e-04 + 0.000e+00 = 2.600e-04 Cl 3.000e-05 + 0.000e+00 = 3.000e-05 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 K 4.000e-05 + 1.000e-06 = 4.100e-05 Mg 7.101e-05 + -8.979e-07 = 7.011e-05 Na 2.590e-04 + 0.000e+00 = 2.590e-04 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 S(6) 2.500e-05 + 0.000e+00 = 2.500e-05 Si 4.100e-04 + 0.000e+00 = 4.100e-04 Solution fractions: Minimum Maximum Solution 1 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum Halite 1.600e-05 1.490e-05 1.710e-05 NaCl Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH)2 CO2(g) 3.006e-04 2.363e-04 3.655e-04 CO2 Calcite 1.161e-04 1.007e-04 1.309e-04 CaCO3 Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8 Redox mole transfers: Sum of residuals (epsilons in documentation): 4.821e+00 Sum of delta/uncertainty limit: 4.821e+00 Maximum fractional error in element concentration: 3.269e-02 Model contains minimum number of phases. =============================================================================== Solution 1: Input Delta Input+Delta pH 6.200e+00 + 0.000e+00 = 6.200e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00 Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 7.825e-04 + 0.000e+00 = 7.825e-04 Ca 7.800e-05 + -2.550e-06 = 7.545e-05 Cl 1.400e-05 + 0.000e+00 = 1.400e-05 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 K 2.800e-05 + -7.000e-07 = 2.730e-05 Mg 2.900e-05 + 0.000e+00 = 2.900e-05 Na 1.340e-04 + 0.000e+00 = 1.340e-04 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 S(6) 1.000e-05 + 0.000e+00 = 1.000e-05 Si 2.730e-04 + 0.000e+00 = 2.730e-04 Solution 2: Input Delta Input+Delta pH 6.800e+00 + 0.000e+00 = 6.800e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00 Alkalinity 8.951e-04 + -1.480e-05 = 8.803e-04 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 1.199e-03 + 0.000e+00 = 1.199e-03 Ca 2.600e-04 + 0.000e+00 = 2.600e-04 Cl 3.000e-05 + 0.000e+00 = 3.000e-05 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 K 4.000e-05 + 1.000e-06 = 4.100e-05 Mg 7.101e-05 + -8.980e-07 = 7.011e-05 Na 2.590e-04 + 0.000e+00 = 2.590e-04 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 S(6) 2.500e-05 + 0.000e+00 = 2.500e-05 Si 4.100e-04 + 0.000e+00 = 4.100e-04 Solution fractions: Minimum Maximum Solution 1 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum Halite 1.600e-05 1.490e-05 1.710e-05 NaCl Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 CO2(g) 3.140e-04 2.490e-04 3.795e-04 CO2 Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2 Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8 Redox mole transfers: Sum of residuals (epsilons in documentation): 4.821e+00 Sum of delta/uncertainty limit: 4.821e+00 Maximum fractional error in element concentration: 3.269e-02 Model contains minimum number of phases. =============================================================================== Summary of inverse modeling: Number of models found: 2 Number of minimal models found: 2 Number of infeasible sets of phases saved: 20 Number of calls to cl1: 62 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ ------------------------------ End of Run after 0.03 Seconds. ------------------------------