Conceptual Models > Example input solutions
Got Error at using SOLUTION_SPREAD
almanaila1:
Good evening, Sir.
I'm a beginner at using PHREEQC. I'm using this program for my final project about the ability of multicomponent geothermometer (PHREEQC) for determining reservoir temperature.
I used SOLUTION_SPREAD for getting the concentration of mineral, such as Calcite, Anhydrite, and the others related minerals with hydrothermal process. However, when I tried to process these data:
SOLUTION_SPREAD
-units ppm
pH Temperature Na K Mg Ca Li B Alkalinity S
11.14 100 330.95 18.2 3.36 39.35 0.01 0.23 28.69 4.54
7.890 100 87.56 3.73 57.7 32.09 0.01 0.23 434 3.37
7.740 100 101.16 9.25 16.28 34.02 0.05 0.60 315.63 80.13
I got message that lots of error, like:
Input file: D:\Kuliah\Skripsi\Olah data\Uji coba PHREEQC\Uji Coba 3 BISMILLAH.pqi
Output file: D:\Kuliah\Skripsi\Olah data\Uji coba PHREEQC\Uji Coba 3 BISMILLAH.pqo
Database file: C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\phreeqc.dat
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Reading data base.
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SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
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Reading input data for simulation 1.
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DATABASE C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\phreeqc.dat
SOLUTION_SPREAD
units ppm
pH Temperature Na K Mg Ca Li B Alkalinity S
11.14 100 330.95 18.2 3.36 39.35 0.01 0.23 28.69 4.54
7.890 100 87.56 3.73 57.7 32.09 0.01 0.23 434 3.37
7.740 100 101.16 9.25 16.28 34.02 0.05 0.60 315.63 80.13
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Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Maximum iterations exceeded, 100
WARNING: The program has failed to converge to a numerical solution.
The following equations were not satisfied:
ERROR: Alkalinity has not converged. Total: 5.735352e-04 Calculated: 1.027951e-01 Residual: -1.022216e-01
ERROR: Is non-carbonate alkalinity greater than total alkalinity?
ERROR: B has not converged. Total: 2.128615e-05 Calculated: 2.366802e-05 Residual: -2.381868e-06
ERROR: Ca has not converged. Total: 9.822273e-04 Calculated: 7.921874e-04 Residual: 1.900398e-04
ERROR: K has not converged. Total: 4.656583e-04 Calculated: 5.962615e-04 Residual: -1.306032e-04
ERROR: Li has not converged. Total: 1.441777e-06 Calculated: 1.787469e-06 Residual: -3.456919e-07
ERROR: Mg has not converged. Total: 1.382654e-04 Calculated: 1.504040e-04 Residual: -1.213859e-05
ERROR: Na has not converged. Total: 1.440198e-02 Calculated: 1.917984e-02 Residual: -4.777864e-03
ERROR: S has not converged. Total: 4.728138e-05 Calculated: 5.788496e-05 Residual: -1.060358e-05
ERROR: Mu Ionic strength has not converged. Residual: -8.371687e-03
ERROR: A(H2O) Activity of water has not converged. Residual: 2.047885e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 1.028e-01 1.028e-01
B 2.367e-05 2.367e-05
Ca 7.922e-04 7.922e-04
K 5.963e-04 5.963e-04
Li 1.787e-06 1.787e-06
Mg 1.504e-04 1.504e-04
Na 1.918e-02 1.918e-02
S 5.788e-05 5.788e-05
----------------------------Description of solution----------------------------
pH = 11.140
pe = 4.000
Specific Conductance (?S/cm, 100?C) = 43915
Density (g/cm?) = 0.96102
Volume (L) = 1.04291
Activity of water = 1.000
Ionic strength (mol/kgw) = 5.459e-02
Mass of water (kg) = 1.000e+00
Temperature (?C) = 100.00
Electrical balance (eq) = -8.125e-02
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -65.39
Iterations = 101 (202 overall)
Total H = 1.111153e+02
Total O = 5.560930e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm?/mol
OH- 1.026e-01 7.974e-02 -0.989 -1.098 -0.110 -5.43
H+ 8.740e-12 7.244e-12 -11.058 -11.140 -0.082 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.80
B 2.367e-05
H2BO3- 2.359e-05 1.857e-05 -4.627 -4.731 -0.104 (0)
H3BO3 7.736e-08 7.833e-08 -7.112 -7.106 0.005 42.31
C(4) 0.000e+00
NaCO3- 0.000e+00 0.000e+00 -263.734 -263.838 -0.104 -2.09
CaCO3 0.000e+00 0.000e+00 -263.937 -263.932 0.005 -14.43
CO3-2 0.000e+00 0.000e+00 -264.211 -264.602 -0.392 -12.53
HCO3- 0.000e+00 0.000e+00 -265.489 -265.587 -0.098 25.20
MgCO3 0.000e+00 0.000e+00 -267.101 -267.095 0.005 -17.07
CaHCO3+ 0.000e+00 0.000e+00 -267.636 -267.730 -0.095 10.79
NaHCO3 0.000e+00 0.000e+00 -267.808 -267.803 0.005 1.80
MgHCO3+ 0.000e+00 0.000e+00 -270.057 -270.163 -0.106 5.77
CO2 0.000e+00 0.000e+00 -270.306 -270.301 0.005 38.89
(CO2)2 0.000e+00 0.000e+00 -541.639 -541.633 0.005 77.78
Ca 7.922e-04
Ca+2 7.811e-04 3.170e-04 -3.107 -3.499 -0.392 -18.67
CaOH+ 9.224e-06 7.262e-06 -5.035 -5.139 -0.104 (0)
CaSO4 1.825e-06 1.848e-06 -5.739 -5.733 0.005 8.86
CaHSO4+ 5.256e-16 4.138e-16 -15.279 -15.383 -0.104 (0)
CaCO3 0.000e+00 0.000e+00 -263.937 -263.932 0.005 -14.43
CaHCO3+ 0.000e+00 0.000e+00 -267.636 -267.730 -0.095 10.79
H(0) 4.040e-34
H2 2.020e-34 2.046e-34 -33.695 -33.689 0.005 28.57
K 5.963e-04
K+ 5.960e-04 4.640e-04 -3.225 -3.333 -0.109 10.35
KSO4- 2.431e-07 1.940e-07 -6.614 -6.712 -0.098 33.57
Li 1.787e-06
Li+ 1.787e-06 1.437e-06 -5.748 -5.843 -0.095 -2.68
LiSO4- 1.652e-10 1.312e-10 -9.782 -9.882 -0.100 (0)
Mg 1.504e-04
MgOH+ 1.478e-04 1.195e-04 -3.830 -3.922 -0.092 (0)
Mg+2 2.547e-06 1.065e-06 -5.594 -5.973 -0.379 -24.25
MgSO4 2.414e-08 2.445e-08 -7.617 -7.612 0.005 7.20
MgCO3 0.000e+00 0.000e+00 -267.101 -267.095 0.005 -17.07
MgHCO3+ 0.000e+00 0.000e+00 -270.057 -270.163 -0.106 5.77
Na 1.918e-02
Na+ 1.918e-02 1.519e-02 -1.717 -1.818 -0.101 0.62
NaSO4- 2.917e-06 2.328e-06 -5.535 -5.633 -0.098 8.03
NaOH 1.196e-13 1.211e-13 -12.922 -12.917 0.005 (0)
NaCO3- 0.000e+00 0.000e+00 -263.734 -263.838 -0.104 -2.09
NaHCO3 0.000e+00 0.000e+00 -267.808 -267.803 0.005 1.80
O(0) 4.298e-06
O2 2.149e-06 2.176e-06 -5.668 -5.662 0.005 33.90
S(-2) 0.000e+00
S-2 0.000e+00 0.000e+00 -111.744 -112.145 -0.401 (0)
HS- 0.000e+00 0.000e+00 -112.040 -112.150 -0.110 20.23
H2S 0.000e+00 0.000e+00 -116.774 -116.769 0.005 46.17
(H2S)2 0.000e+00 0.000e+00 -234.376 -234.371 0.005 24.22
S(6) 5.788e-05
SO4-2 5.288e-05 2.091e-05 -4.277 -4.680 -0.403 14.37
NaSO4- 2.917e-06 2.328e-06 -5.535 -5.633 -0.098 8.03
CaSO4 1.825e-06 1.848e-06 -5.739 -5.733 0.005 8.86
KSO4- 2.431e-07 1.940e-07 -6.614 -6.712 -0.098 33.57
MgSO4 2.414e-08 2.445e-08 -7.617 -7.612 0.005 7.20
LiSO4- 1.652e-10 1.312e-10 -9.782 -9.882 -0.100 (0)
HSO4- 1.379e-13 1.086e-13 -12.860 -12.964 -0.104 41.13
CaHSO4+ 5.256e-16 4.138e-16 -15.279 -15.383 -0.104 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(373 K, 1 atm)
Anhydrite -2.92 -8.18 -5.26 CaSO4
Aragonite -258.94 -268.10 -9.17 CaCO3
Calcite -258.49 -268.10 -9.61 CaCO3
CO2(g) -268.32 -270.30 -1.98 CO2
Dolomite -519.20 -538.68 -19.48 CaMg(CO3)2
Gypsum -3.33 -8.18 -4.85 CaSO4:2H2O
H2(g) -30.59 -33.69 -3.10 H2
H2O(g) -0.01 -0.00 0.00 H2O
H2S(g) -115.29 -123.29 -8.00 H2S
O2(g) -2.55 -5.66 -3.11 O2
Sulfur -89.97 -86.49 3.48 S
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
ERROR: Model failed to converge for initial solution 1.
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End of Run after 0.09 Seconds.
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Could you explain to me what's the problem with my data and do you have a solution with it? Because I already read the manual book, but for this case is not explained.
Moreover, how to get the others minerals concentrations, like montmorillonite, illite, caolinite, etc. because the solutions of the others data only defined the Anhydrite, Sulfur, Gypsum?
Thank you, Sir.
dlparkhurst:
The alkalinity of a pH 11 solution is about 0.1 equivalents of OH-. For PHREEQC not to fail when Alkalinity is defined, the total alkalinity specified in SOLUTION must be greater than that. Your alkalinity measurement and pH measurement are incompatible. PHREEQC uses the Alkalinity definition to estimate the C(4) concentration, that is carbonate species. You must do one of the following: (1) Remove the Alkalinity definition from SOLUTION, (2) increase the alkalinity definition to something greater than 0.1 equivalents, or (3) define the C(4) concentration in another way.
You can define C(4), which is the total carbon in carbonate for example
--- Code: ---C(4) 28.69 as CaCO3
--- End code ---
Or you can specify C(4) to be in equilibrium with atmospheric CO2, but at pH 11, that will be an impossibly large concentration.
Or you can specify C(4) to be that which is in equilibrium with calcite.
--- Code: ---C(4) 1 Calcite 0
--- End code ---
There are other ways, but I think these are the most reasonable options.
They are not concentrations of minerals, but Saturation Indices log(Ion activity produce / K). If you want saturation indices for aluminosilicate minerals, you must have concentrations of Si and Al.
almanaila1:
Thank you Sir, I followed your advice and my formula's now is like:
SOLUTION_SPREAD
-pH 7.1
-units ppm
pH Temperature Na K Mg Ca Li B S Si C N(-3) Fe
11.14 140 330.95 18.2 3.36 39.35 0.01 0.23 4.54 7.62 28.690 3.83 0.02
7.890 140 87.56 3.73 57.7 32.09 0.01 0.23 3.37 42.86 434 2.51 0.01
7.740 140 101.16 9.25 16.28 34.02 0.05 0.60 80.13 39.230 315.630 1.47 0.02
C(4)1 Calcite 0
END
It worked with the temperatures between 60 - 130, but when I adjust to 14p and up. It showed error stuff like:
Input file: D:\Kuliah\Skripsi\Olah data\Uji coba PHREEQC\COBA LAGI 4.pqi
Output file: D:\Kuliah\Skripsi\Olah data\Uji coba PHREEQC\COBA LAGI 4.pqo
Database file: C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
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Reading input data for simulation 1.
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DATABASE C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\phreeqc.dat
SOLUTION_SPREAD
ph 7.1
units ppm
pH Temperature Na K Mg Ca Li B S Si C N(-3) Fe
11.14 140 330.95 18.2 3.36 39.35 0.01 0.23 4.54 7.62 28.690 3.83 0.02
7.890 140 87.56 3.73 57.7 32.09 0.01 0.23 3.37 42.86 434 2.51 0.01
7.740 140 101.16 9.25 16.28 34.02 0.05 0.60 80.13 39.230 315.630 1.47 0.02
C(4)1 Calcite 0
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Maximum iterations exceeded, 100
WARNING: The program has failed to converge to a numerical solution.
The following equations were not satisfied:
ERROR: B has not converged. Total: 2.128639e-05 Calculated: 2.234376e-05 Residual: -1.057372e-06
ERROR: C has not converged. Total: 4.703972e-04 Calculated: 4.962504e-04 Residual: -2.585323e-05
ERROR: Ca has not converged. Total: 9.822385e-04 Calculated: 1.194716e-03 Residual: -2.124778e-04
ERROR: Fe has not converged. Total: 3.582862e-07 Calculated: 2.641973e-03 Residual: -2.641615e-03
ERROR: K has not converged. Total: 4.656637e-04 Calculated: 5.017228e-04 Residual: -3.605912e-05
ERROR: Li has not converged. Total: 1.441793e-06 Calculated: 1.517582e-06 Residual: -7.578809e-08
ERROR: Mg has not converged. Total: 1.382670e-04 Calculated: 8.074095e-04 Residual: -6.691425e-04
ERROR: N(-3) has not converged. Total: 2.735665e-04 Calculated: 2.687021e-04 Residual: 4.864411e-06
ERROR: Na has not converged. Total: 1.440214e-02 Calculated: 1.519894e-02 Residual: -7.968008e-04
ERROR: S has not converged. Total: 4.728192e-05 Calculated: 6.109751e-05 Residual: -1.381558e-05
ERROR: Si has not converged. Total: 1.268802e-04 Calculated: 1.485438e-04 Residual: -2.166362e-05
ERROR: Mu Ionic strength has not converged. Residual: -6.535095e-02
ERROR: A(H2O) Activity of water has not converged. Residual: 1.544951e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
B 2.234e-05 2.234e-05
C 4.963e-04 4.963e-04
Ca 1.195e-03 1.195e-03
Fe 2.642e-03 2.642e-03
K 5.017e-04 5.017e-04
Li 1.518e-06 1.518e-06
Mg 8.074e-04 8.074e-04
N(-3) 2.687e-04 2.687e-04
Na 1.520e-02 1.520e-02
S 6.110e-05 6.110e-05
Si 1.485e-04 1.485e-04
----------------------------Description of solution----------------------------
pH = 11.140
pe = 4.000
Specific Conductance (?S/cm, 140?C) = 184307
Density (g/cm?) = 0.91098
Volume (L) = 4.30228
Activity of water = 0.991
Ionic strength (mol/kgw) = 1.392e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.924e-01
Total CO2 (mol/kg) = 4.963e-04
Temperature (?C) = 140.00
Pressure (atm) = 3.54
Electrical balance (eq) = -3.699e-01
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -90.98
Iterations = 101 (202 overall)
Total H = 1.114098e+02
Total O = 2.379007e+02
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm?/mol
OH- 3.848e-01 2.593e-01 -0.415 -0.586 -0.171 -9.06
H+ 9.434e-12 7.244e-12 -11.025 -11.140 -0.115 0.00
H2O 5.551e+01 9.911e-01 1.744 -0.004 0.000 19.45
B 2.234e-05
H2BO3- 2.230e-05 1.564e-05 -4.652 -4.806 -0.154 (0)
H3BO3 4.181e-08 4.317e-08 -7.379 -7.365 0.014 43.35
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -119.573 -119.559 0.014 45.44
C(4) 4.963e-04
NaCO3- 3.014e-04 2.114e-04 -3.521 -3.675 -0.154 -7.56
CaCO3 1.279e-04 1.320e-04 -3.893 -3.879 0.014 -14.32
CO3-2 6.334e-05 1.645e-05 -4.198 -4.784 -0.585 -26.57
HCO3- 3.521e-06 2.513e-06 -5.453 -5.600 -0.146 22.69
MgCO3 5.863e-08 6.054e-08 -7.232 -7.218 0.014 -16.98
CaHCO3+ 5.041e-08 3.652e-08 -7.298 -7.437 -0.140 10.68
NaHCO3 9.008e-09 9.301e-09 -8.045 -8.031 0.014 1.80
MgHCO3+ 1.116e-10 7.652e-11 -9.952 -10.116 -0.164 4.92
CO2 8.682e-11 8.965e-11 -10.061 -10.047 0.014 43.25
(CO2)2 1.035e-21 1.069e-21 -20.985 -20.971 0.014 86.50
FeCO3 2.796e-26 2.887e-26 -25.553 -25.540 0.014 (0)
FeHCO3+ 2.631e-29 1.845e-29 -28.580 -28.734 -0.154 (0)
Ca 1.195e-03
Ca+2 1.057e-03 2.772e-04 -2.976 -3.557 -0.581 -20.08
CaCO3 1.279e-04 1.320e-04 -3.893 -3.879 0.014 -14.32
CaOH+ 8.973e-06 6.294e-06 -5.047 -5.201 -0.154 (0)
CaSO4 1.263e-06 1.304e-06 -5.899 -5.885 0.014 9.14
CaHCO3+ 5.041e-08 3.652e-08 -7.298 -7.437 -0.140 10.68
CaHSO4+ 1.213e-15 8.511e-16 -14.916 -15.070 -0.154 (0)
Fe(2) 4.300e-17
Fe(OH)3- 4.058e-17 2.866e-17 -16.392 -16.543 -0.151 (0)
Fe(OH)2 2.414e-18 2.492e-18 -17.617 -17.603 0.014 (0)
FeOH+ 2.218e-21 1.567e-21 -20.654 -20.805 -0.151 (0)
Fe+2 2.663e-25 7.340e-26 -24.575 -25.134 -0.560 -18.13
FeCO3 2.796e-26 2.887e-26 -25.553 -25.540 0.014 (0)
FeSO4 8.204e-28 8.471e-28 -27.086 -27.072 0.014 -26.60
FeHCO3+ 2.631e-29 1.845e-29 -28.580 -28.734 -0.154 (0)
FeHSO4+ 3.213e-37 2.254e-37 -36.493 -36.647 -0.154 (0)
Fe(HS)2 0.000e+00 0.000e+00 -247.627 -247.613 0.014 (0)
Fe(HS)3- 0.000e+00 0.000e+00 -361.136 -361.290 -0.154 (0)
Fe(3) 2.642e-03
Fe(OH)4- 2.641e-03 1.886e-03 -2.578 -2.725 -0.146 (0)
Fe(OH)3 5.203e-07 5.372e-07 -6.284 -6.270 0.014 (0)
Fe(OH)2+ 1.145e-12 8.174e-13 -11.941 -12.088 -0.146 (0)
FeOH+2 3.109e-21 7.739e-22 -20.507 -21.111 -0.604 (0)
Fe+3 7.118e-32 6.608e-33 -31.148 -32.180 -1.032 (0)
FeSO4+ 9.157e-33 6.468e-33 -32.038 -32.189 -0.151 (0)
Fe(SO4)2- 3.967e-36 2.783e-36 -35.402 -35.556 -0.154 (0)
Fe2(OH)2+4 1.521e-40 0.000e+00 -39.818 -42.282 -2.464 (0)
FeHSO4+2 0.000e+00 0.000e+00 -41.676 -42.292 -0.616 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -51.525 -55.375 -3.850 (0)
H(0) 3.143e-34
H2 1.571e-34 1.623e-34 -33.804 -33.790 0.014 28.56
K 5.017e-04
K+ 5.015e-04 3.397e-04 -3.300 -3.469 -0.169 10.84
KSO4- 2.020e-07 1.442e-07 -6.695 -6.841 -0.146 31.74
Li 1.518e-06
Li+ 1.517e-06 1.100e-06 -5.819 -5.959 -0.140 -3.19
LiSO4- 9.661e-11 6.824e-11 -10.015 -10.166 -0.151 (0)
Mg 8.074e-04
MgOH+ 8.050e-04 5.899e-04 -3.094 -3.229 -0.135 (0)
Mg+2 2.363e-06 6.611e-07 -5.627 -6.180 -0.553 -26.32
MgCO3 5.863e-08 6.054e-08 -7.232 -7.218 0.014 -16.98
MgSO4 1.805e-08 1.864e-08 -7.743 -7.730 0.014 7.48
MgHCO3+ 1.116e-10 7.652e-11 -9.952 -10.116 -0.164 4.92
N(-3) 2.687e-04
NH3 2.687e-04 2.774e-04 -3.571 -3.557 0.014 20.19
NH4+ 1.695e-08 1.099e-08 -7.771 -7.959 -0.188 15.54
NH4SO4- 2.863e-12 2.008e-12 -11.543 -11.697 -0.154 49.92
Na 1.520e-02
Na+ 1.490e-02 1.051e-02 -1.827 -1.978 -0.151 1.19
NaCO3- 3.014e-04 2.114e-04 -3.521 -3.675 -0.154 -7.56
NaSO4- 1.776e-06 1.268e-06 -5.751 -5.897 -0.146 -0.08
NaHCO3 9.008e-09 9.301e-09 -8.045 -8.031 0.014 1.80
NaOH 2.638e-13 2.724e-13 -12.579 -12.565 0.014 (0)
O(0) 1.820e+02
O2 9.100e+01 9.396e+01 1.959 1.973 0.014 35.45
S(-2) 0.000e+00
S-2 0.000e+00 0.000e+00 -114.419 -115.023 -0.604 (0)
HS- 0.000e+00 0.000e+00 -115.543 -115.715 -0.171 17.70
H2S 0.000e+00 0.000e+00 -120.245 -120.231 0.014 49.41
(H2S)2 0.000e+00 0.000e+00 -241.290 -241.276 0.014 17.57
Fe(HS)2 0.000e+00 0.000e+00 -247.627 -247.613 0.014 (0)
Fe(HS)3- 0.000e+00 0.000e+00 -361.136 -361.290 -0.154 (0)
S(6) 6.110e-05
SO4-2 5.784e-05 1.421e-05 -4.238 -4.847 -0.610 8.73
NaSO4- 1.776e-06 1.268e-06 -5.751 -5.897 -0.146 -0.08
CaSO4 1.263e-06 1.304e-06 -5.899 -5.885 0.014 9.14
KSO4- 2.020e-07 1.442e-07 -6.695 -6.841 -0.146 31.74
MgSO4 1.805e-08 1.864e-08 -7.743 -7.730 0.014 7.48
LiSO4- 9.661e-11 6.824e-11 -10.015 -10.166 -0.151 (0)
NH4SO4- 2.863e-12 2.008e-12 -11.543 -11.697 -0.154 49.92
HSO4- 3.635e-13 2.550e-13 -12.440 -12.594 -0.154 39.40
CaHSO4+ 1.213e-15 8.511e-16 -14.916 -15.070 -0.154 (0)
FeSO4 8.204e-28 8.471e-28 -27.086 -27.072 0.014 -26.60
FeSO4+ 9.157e-33 6.468e-33 -32.038 -32.189 -0.151 (0)
Fe(SO4)2- 3.967e-36 2.783e-36 -35.402 -35.556 -0.154 (0)
FeHSO4+ 3.213e-37 2.254e-37 -36.493 -36.647 -0.154 (0)
FeHSO4+2 0.000e+00 0.000e+00 -41.676 -42.292 -0.616 (0)
Si 1.485e-04
H2SiO4-2 7.746e-05 2.012e-05 -4.111 -4.696 -0.585 (0)
H3SiO4- 7.079e-05 4.853e-05 -4.150 -4.314 -0.164 23.99
H4SiO4 2.878e-07 2.972e-07 -6.541 -6.527 0.014 47.88
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(413 K, 4 atm)
Anhydrite -2.55 -8.40 -5.85 CaSO4
Aragonite 1.53 -8.34 -9.87 CaCO3
Calcite 2.22 -8.34 -10.56 CaCO3
CH4(g) -116.64 -119.56 -2.92 CH4
Chalcedony -3.93 -6.52 -2.59 SiO2
Chrysotile 13.46 35.24 21.79 Mg3Si2O5(OH)4
CO2(g) -7.98 -10.05 -2.07 CO2
Dolomite 2.09 -19.30 -21.40 CaMg(CO3)2
Fe(OH)3(a) -3.66 1.23 4.89 Fe(OH)3
FeS(ppt) -125.79 -129.71 -3.91 FeS
Goethite 5.19 1.23 -3.95 FeOOH
Gypsum -3.29 -8.41 -5.12 CaSO4:2H2O
H2(g) -30.78 -33.79 -3.01 H2
H2O(g) 0.54 -0.00 -0.54 H2O
H2S(g) -118.68 -126.85 -8.18 H2S
Hematite 12.77 2.47 -10.30 Fe2O3
Jarosite-K -27.29 -42.89 -15.60 KFe3(SO4)2(OH)6
Mackinawite -125.06 -129.71 -4.65 FeS
Melanterite -28.48 -30.01 -1.53 FeSO4:7H2O
NH3(g) -3.74 -3.56 0.18 NH3
O2(g) 5.04 1.97 -3.06 O2
Pyrite -210.11 -226.28 -16.17 FeS2
Quartz -3.76 -6.52 -2.76 SiO2
Sepiolite -0.96 12.62 13.58 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -6.04 12.62 18.66 Mg2Si3O7.5OH:3H2O
Siderite -18.52 -29.92 -11.39 FeCO3
SiO2(a) -4.49 -6.52 -2.03 SiO2
Sulfur -92.89 -89.95 2.94 S
Talc 10.27 22.21 11.94 Mg3Si4O10(OH)2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
ERROR: Model failed to converge for initial solution 1.
-------------------------------
End of Run after 0.107 Seconds.
-------------------------------
Is that the error caused by the unsuitable temperature or do you have another reason for that Sir?
And how could I know the number of total alkalinity?
dlparkhurst:
The default pe of 4 puts you outside the stability field of water for pH 11 and that temperature. Here is a version of your file that will run, where the C(4) is defined correctly and the pe is set to produce atmospheric O2(g) concentration.
You can do an alkalinity titration to find the alkalinity, otherwise you don't have enough information unless you make assumptions like equilibrium with calcite.
--- Code: ---SOLUTION_SPREAD
-pH 7.1
-units ppm
pH Temperature Na K Mg Ca Li B S Si C(4) N(-3) Fe pe
Calcite 0 O2(g) -0.7
11.14 140 330.95 18.2 3.36 39.35 0.01 0.23 4.54 7.62 28.690 3.83 0.02 -4
7.890 140 87.56 3.73 57.7 32.09 0.01 0.23 3.37 42.86 434 2.51 0.01 -4
7.740 140 101.16 9.25 16.28 34.02 0.05 0.60 80.13 39.230 315.630 1.47 0.02 -4
END
--- End code ---
almanaila1:
Thank you Sir, these is a detailed explanation.
Here's new question:
Why I should put -4 as the pe instead of the number which near with 4? How to do a correctly adjust?
I puts the pe as -4, but the result of SI is hugely down from the previous temperature. Is that okay, Sir?
Example:
T Anhydrite Calcite Chalcedony Dolomite Hematite Jarosite Mackinawite Melanterite Pyrite Quartz Siderite Sulfur Talc
60 -3.49 1.03 0.03 2.77 13.96 -14.44 -77.90 -14.57 -127.88 0.36 -5.01 -60.47 8.29
80 -3.31 1.34 -0.15 3.43 13.13 -16.35 -81.54 -16.11 -134.22 0.13 -6.26 -62.48 9.92
100 -3.12 1.65 -0.32 4.09 12.32 -18.17 -84.82 -17.49 -139.93 -0.08 -7.46 -64.24 11.34
120 -2.91 1.99 -0.47 4.76 11.53 -19.88 -87.80 -18.75 -145.08 -0.26 -8.60 -65.76 12.54
130 -2.79 2.17 -0.54 5.10 11.15 -20.69 -89.18 -19.32 -147.46 -0.35 -9.16 -66.44 13.05
140 -2.50 0.00 -0.60 0.61 10.37 -22.14 -18.74 -12.11 -30.01 -0.43 -4.46 -19.12 13.77
The temperature that I started to adjust the pe is 140.
Thank you, Sir
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