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450 lines
22 KiB
Plaintext
450 lines
22 KiB
Plaintext
Input file: ../examples/ex16
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Output file: ex16.out
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Database file: ../database/phreeqc.dat
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------------------
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Reading data base.
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------------------
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SOLUTION_MASTER_SPECIES
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SOLUTION_SPECIES
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PHASES
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EXCHANGE_MASTER_SPECIES
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EXCHANGE_SPECIES
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SURFACE_MASTER_SPECIES
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SURFACE_SPECIES
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RATES
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END
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------------------------------------
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Reading input data for simulation 1.
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------------------------------------
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TITLE Example 16.--Inverse modeling of Sierra springs
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SOLUTION_SPREAD
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units mmol/L
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Number pH Si Ca Mg Na K Alkalinity S(6) Cl
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1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014
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2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03
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INVERSE_MODELING 1
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solutions 1 2
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uncertainty 0.025
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range
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phases
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Halite
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Gypsum
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Kaolinite precip
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Ca-montmorillonite precip
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CO2(g)
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Calcite
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Chalcedony precip
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Biotite dissolve
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Plagioclase dissolve
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balances
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Ca 0.05 0.025
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PHASES
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Biotite
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KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4
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log_k 0.0 # No log_k, Inverse modeling only
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Plagioclase
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Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = 0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4
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log_k 0.0 # No log_k, inverse modeling only
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END
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-----
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TITLE
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-----
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Example 16.--Inverse modeling of Sierra springs
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-------------------------------------------
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Beginning of initial solution calculations.
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-------------------------------------------
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Initial solution 1.
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Alkalinity 3.280e-04 3.280e-04
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Ca 7.800e-05 7.800e-05
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Cl 1.400e-05 1.400e-05
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K 2.800e-05 2.800e-05
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Mg 2.900e-05 2.900e-05
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Na 1.340e-04 1.340e-04
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S(6) 1.000e-05 1.000e-05
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Si 2.730e-04 2.730e-04
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----------------------------Description of solution----------------------------
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pH = 6.200
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pe = 4.000
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Specific Conductance (<28>S/cm, 25<32>C) = 37
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Density (g/cm<63>) = 0.99708
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Volume (L) = 1.00300
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Activity of water = 1.000
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Ionic strength (mol/kgw) = 4.852e-04
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Mass of water (kg) = 1.000e+00
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Total carbon (mol/kg) = 7.825e-04
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Total CO2 (mol/kg) = 7.825e-04
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Temperature (<28>C) = 25.00
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Electrical balance (eq) = 1.400e-05
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90
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Iterations = 7
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Total H = 1.110139e+02
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Total O = 5.550924e+01
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm<63>/mol
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H+ 6.465e-07 6.310e-07 -6.189 -6.200 -0.011 0.00
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OH- 1.645e-08 1.604e-08 -7.784 -7.795 -0.011 -4.12
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H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
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C(4) 7.825e-04
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CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 34.43
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HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.67
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CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66
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MgHCO3+ 1.003e-07 9.781e-08 -6.999 -7.010 -0.011 5.47
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CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -5.31
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NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 1.80
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(CO2)2 3.783e-09 3.784e-09 -8.422 -8.422 0.000 68.87
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CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60
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MgCO3 5.928e-10 5.929e-10 -9.227 -9.227 0.000 -17.09
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NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -1.04
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Ca 7.800e-05
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Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17
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CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66
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CaSO4 1.110e-07 1.111e-07 -6.954 -6.954 0.000 7.50
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CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60
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CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 (0)
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CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0)
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Cl 1.400e-05
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Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07
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H(0) 5.636e-24
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H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 28.61
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K 2.800e-05
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K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 9.00
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KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 34.10
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Mg 2.900e-05
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Mg+2 2.885e-05 2.612e-05 -4.540 -4.583 -0.043 -21.86
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MgHCO3+ 1.003e-07 9.781e-08 -6.999 -7.010 -0.011 5.47
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MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84
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MgCO3 5.928e-10 5.929e-10 -9.227 -9.227 0.000 -17.09
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MgOH+ 1.541e-10 1.503e-10 -9.812 -9.823 -0.011 (0)
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Na 1.340e-04
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Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011 -1.49
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NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 1.80
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NaSO4- 5.970e-09 5.823e-09 -8.224 -8.235 -0.011 13.66
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NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -1.04
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NaOH 2.096e-22 2.096e-22 -21.679 -21.679 0.000 (0)
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40
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S(6) 1.000e-05
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SO4-2 9.827e-06 8.892e-06 -5.008 -5.051 -0.043 14.48
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CaSO4 1.110e-07 1.111e-07 -6.954 -6.954 0.000 7.50
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MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84
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NaSO4- 5.970e-09 5.823e-09 -8.224 -8.235 -0.011 13.66
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KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 34.10
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HSO4- 5.594e-10 5.455e-10 -9.252 -9.263 -0.011 40.27
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CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0)
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Si 2.730e-04
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H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08
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H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96
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H2SiO4-2 7.598e-15 6.877e-15 -14.119 -14.163 -0.043 (0)
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------------------------------Saturation indices-------------------------------
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Phase SI** log IAP log K(298 K, 1 atm)
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Anhydrite -4.93 -9.20 -4.28 CaSO4
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Aragonite -3.44 -11.78 -8.34 CaCO3
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Calcite -3.30 -11.78 -8.48 CaCO3
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Chalcedony -0.01 -3.56 -3.55 SiO2
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Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4
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CO2(g) -1.87 -3.34 -1.47 CO2
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Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2
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Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O
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H2(g) -20.45 -23.55 -3.10 H2
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H2O(g) -1.50 -0.00 1.50 H2O
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Halite -10.32 -8.75 1.57 NaCl
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O2(g) -42.39 -45.28 -2.89 O2
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Quartz 0.42 -3.56 -3.98 SiO2
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Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O
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Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O
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SiO2(a) -0.85 -3.56 -2.71 SiO2
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Sylvite -10.33 -9.43 0.90 KCl
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Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2
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**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
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For ideal gases, phi = 1.
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Initial solution 2.
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Alkalinity 8.951e-04 8.951e-04
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Ca 2.600e-04 2.600e-04
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Cl 3.000e-05 3.000e-05
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K 4.000e-05 4.000e-05
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Mg 7.101e-05 7.101e-05
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Na 2.590e-04 2.590e-04
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S(6) 2.500e-05 2.500e-05
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Si 4.100e-04 4.100e-04
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----------------------------Description of solution----------------------------
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pH = 6.800
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pe = 4.000
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Specific Conductance (<28>S/cm, 25<32>C) = 94
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Density (g/cm<63>) = 0.99712
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Volume (L) = 1.00301
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Activity of water = 1.000
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Ionic strength (mol/kgw) = 1.314e-03
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Mass of water (kg) = 1.000e+00
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Total carbon (mol/kg) = 1.199e-03
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Total CO2 (mol/kg) = 1.199e-03
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Temperature (<28>C) = 25.00
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Electrical balance (eq) = -1.400e-05
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73
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Iterations = 6
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Total H = 1.110150e+02
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Total O = 5.551125e+01
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm<63>/mol
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H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 0.00
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OH- 6.652e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10
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H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
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C(4) 1.199e-03
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HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.69
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CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 34.43
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CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68
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MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48
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CO3-2 2.972e-07 2.532e-07 -6.527 -6.596 -0.069 -5.25
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NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 1.80
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CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60
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MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 0.000 -17.09
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(CO2)2 1.707e-09 1.707e-09 -8.768 -8.768 0.000 68.87
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NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -1.02
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Ca 2.600e-04
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Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13
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CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68
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CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50
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CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60
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CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0)
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CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0)
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Cl 3.000e-05
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Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08
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H(0) 3.555e-25
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H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61
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K 4.000e-05
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K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.01
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KSO4- 5.713e-09 5.489e-09 -8.243 -8.261 -0.017 34.11
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Mg 7.101e-05
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Mg+2 7.008e-05 5.977e-05 -4.154 -4.224 -0.069 -21.81
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MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48
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MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84
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MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 0.000 -17.09
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MgOH+ 1.424e-09 1.369e-09 -8.846 -8.864 -0.017 (0)
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Na 2.590e-04
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Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.47
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NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 1.80
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NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 13.77
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NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -1.02
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NaOH 1.587e-21 1.588e-21 -20.799 -20.799 0.000 (0)
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40
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S(6) 2.500e-05
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SO4-2 2.389e-05 2.034e-05 -4.622 -4.692 -0.070 14.53
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CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50
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MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84
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NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 13.77
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KSO4- 5.713e-09 5.489e-09 -8.243 -8.261 -0.017 34.11
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HSO4- 3.265e-10 3.135e-10 -9.486 -9.504 -0.018 40.28
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CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0)
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Si 4.100e-04
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H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08
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H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98
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H2SiO4-2 1.920e-13 1.636e-13 -12.717 -12.786 -0.069 (0)
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------------------------------Saturation indices-------------------------------
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Phase SI** log IAP log K(298 K, 1 atm)
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Anhydrite -4.07 -8.35 -4.28 CaSO4
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Aragonite -1.92 -10.26 -8.34 CaCO3
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Calcite -1.78 -10.26 -8.48 CaCO3
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Chalcedony 0.16 -3.39 -3.55 SiO2
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Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4
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CO2(g) -2.05 -3.52 -1.47 CO2
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Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2
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Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O
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H2(g) -21.65 -24.75 -3.10 H2
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H2O(g) -1.50 -0.00 1.50 H2O
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Halite -9.71 -8.14 1.57 NaCl
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O2(g) -39.99 -42.88 -2.89 O2
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Quartz 0.59 -3.39 -3.98 SiO2
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Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O
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Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O
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SiO2(a) -0.68 -3.39 -2.71 SiO2
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Sylvite -9.86 -8.96 0.90 KCl
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Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2
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**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
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For ideal gases, phi = 1.
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---------------------------------------------
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Beginning of inverse modeling 1 calculations.
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---------------------------------------------
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Using Cl1 standard precision optimization routine.
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Solution 1:
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Input Delta Input+Delta
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pH 6.200e+00 + 0.000e+00 = 6.200e+00
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Al 0.000e+00 + 0.000e+00 = 0.000e+00
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Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04
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C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
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C(4) 7.825e-04 + 0.000e+00 = 7.825e-04
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Ca 7.800e-05 + -2.550e-06 = 7.545e-05
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Cl 1.400e-05 + 0.000e+00 = 1.400e-05
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H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
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K 2.800e-05 + -7.000e-07 = 2.730e-05
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Mg 2.900e-05 + 0.000e+00 = 2.900e-05
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Na 1.340e-04 + 0.000e+00 = 1.340e-04
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O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
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S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
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S(6) 1.000e-05 + 0.000e+00 = 1.000e-05
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Si 2.730e-04 + 0.000e+00 = 2.730e-04
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Solution 2:
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Input Delta Input+Delta
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pH 6.800e+00 + 0.000e+00 = 6.800e+00
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Al 0.000e+00 + 0.000e+00 = 0.000e+00
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Alkalinity 8.951e-04 + -1.480e-05 = 8.803e-04
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C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
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C(4) 1.199e-03 + 0.000e+00 = 1.199e-03
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Ca 2.600e-04 + 0.000e+00 = 2.600e-04
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Cl 3.000e-05 + 0.000e+00 = 3.000e-05
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H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
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K 4.000e-05 + 1.000e-06 = 4.100e-05
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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 0.019 Seconds.
|
||
-------------------------------
|
||
|