Processes > Inverse modelling
Query about calculation of Saturation Indices
dlparkhurst:
I don't understand question 1. The following is the output when running with the minteq.v4.dat database. HCO3- and Alkalinity are not 0.0.
As for 2.0, ferrihydrite and siderite dissolve completely and goethite is formed. In this system, goethite is more stable relative to ferrihydrite and siderite.
--- Code: --- Input file: C:\temp\Phrqc16.pqi
Output file: C:\temp\Phrqc16.pqo
Database file: C:\Program Files (x86)\USGS\Phreeqc Interactive 3.8.2-16969\database\minteq.v4.dat
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Reading data base.
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SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
SOLUTION_SPECIES
PHASES
PHASES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
END
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Reading input data for simulation 1.
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DATABASE C:\Program Files (x86)\USGS\Phreeqc Interactive 3.8.2-16969\database\minteq.v4.dat
SOLUTION 1
temp 26.8
pH 6.8
pe 4
redox pe
units mg/l
density 1
Alkalinity 90 as CaCO3
Ca 12.6665
Cl 9.3694
F 0.0569
Fe 0.245955027
K 2.4122
Mg 12.8145
Mn 0.101356727
N(5) 1.379
Na 10.9061
S(6) 11.2181
water 1 # kg
EQUILIBRIUM_PHASES 1
Ferrihydrite 0 1
Goethite 0 1
Manganite 0 1
Pyrolusite 0 1
Siderite 0 1
USER_PUNCH 1
headings Na(mg/L) K(mg/L) Mg(mg/L) Ca(mg/L) HCO3(mg/L) F(mg/L) Cl(mg/L) NO3(mg/L) SO4(mg/L) Fe(mg/L) Mn(mg/L) Total_Alkalinity(mg/L)
start
10 PUNCH TOT("Na") * 22.98977 * 1000
20 PUNCH TOT("K") * 39.0983 * 1000
30 PUNCH TOT("Mg") * 24.305 * 1000
40 PUNCH TOT("Ca") * 40.078 * 1000
50 PUNCH TOT("HCO3") * 61.0168 * 1000
60 PUNCH TOT("F") * 18.9984 * 1000
70 PUNCH TOT("Cl") * 35.453 * 1000
80 PUNCH TOT("NO3") * 62.0049 * 1000
90 PUNCH TOT("SO4") * 96 * 1000
100 PUNCH TOT("Fe") * 55.845 * 1000
110 PUNCH TOT("Mn") * 54.9 * 1000
120 PUNCH TOT("Alk") * 50000 / 50.04345
end
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Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
WARNING: Equivalent wt for alkalinity should be Ca.5(CO3).5. Using 50.0446 g/eq.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 1.799e-03 1.799e-03
Ca 3.161e-04 3.161e-04
Cl 2.643e-04 2.643e-04
F 2.995e-06 2.995e-06
Fe 4.405e-06 4.405e-06
K 6.171e-05 6.171e-05
Mg 5.273e-04 5.273e-04
Mn 1.845e-06 1.845e-06
N(5) 9.847e-05 9.847e-05
Na 4.745e-04 4.745e-04
S(6) 1.168e-04 1.168e-04
----------------------------Description of solution----------------------------
pH = 6.800
pe = 4.000
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.204e-03
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.382e-03
Total CO2 (mol/kg) = 2.382e-03
Temperature (oC) = 26.80
Electrical balance (eq) = -1.646e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.61
Iterations = 11
Total H = 1.110166e+02
Total O = 5.551475e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.686e-07 1.585e-07 -6.773 -6.800 -0.027 0.00
OH- 7.742e-08 7.272e-08 -7.111 -7.138 -0.027 (0)
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.08
C(4) 2.382e-03
HCO3- 1.780e-03 1.676e-03 -2.749 -2.776 -0.026 (0)
H2CO3 5.842e-04 5.842e-04 -3.233 -3.233 0.000 (0)
CaHCO3+ 8.225e-06 7.746e-06 -5.085 -5.111 -0.026 (0)
MgHCO3+ 7.383e-06 6.939e-06 -5.132 -5.159 -0.027 (0)
CO3-2 6.580e-07 5.135e-07 -6.182 -6.289 -0.108 (0)
NaHCO3 4.060e-07 4.060e-07 -6.392 -6.392 0.000 (0)
CaCO3 2.001e-07 2.001e-07 -6.699 -6.699 0.000 (0)
MgCO3 1.762e-07 1.762e-07 -6.754 -6.754 0.000 (0)
MnHCO3+ 4.878e-08 4.589e-08 -7.312 -7.338 -0.026 (0)
FeHCO3+ 4.002e-08 3.769e-08 -7.398 -7.424 -0.026 (0)
NaCO3- 4.307e-09 4.054e-09 -8.366 -8.392 -0.026 (0)
Ca 3.161e-04
Ca+2 3.030e-04 2.365e-04 -3.519 -3.626 -0.108 (0)
CaHCO3+ 8.225e-06 7.746e-06 -5.085 -5.111 -0.026 (0)
CaSO4 4.552e-06 4.552e-06 -5.342 -5.342 0.000 (0)
CaCO3 2.001e-07 2.001e-07 -6.699 -6.699 0.000 (0)
CaNO3+ 7.297e-08 6.827e-08 -7.137 -7.166 -0.029 (0)
CaF+ 7.613e-09 7.163e-09 -8.118 -8.145 -0.026 (0)
CaOH+ 3.717e-10 3.501e-10 -9.430 -9.456 -0.026 (0)
Cl 2.643e-04
Cl- 2.643e-04 2.484e-04 -3.578 -3.605 -0.027 (0)
MnCl+ 4.519e-10 4.252e-10 -9.345 -9.371 -0.026 (0)
MnCl2 1.492e-13 1.492e-13 -12.826 -12.826 0.000 (0)
FeCl+2 1.798e-17 1.409e-17 -16.745 -16.851 -0.106 (0)
MnCl3- 1.085e-17 1.021e-17 -16.965 -16.991 -0.026 (0)
FeCl2+ 1.572e-20 1.479e-20 -19.804 -19.830 -0.026 (0)
FeCl3 3.674e-25 3.674e-25 -24.435 -24.435 0.000 (0)
F 2.995e-06
F- 2.854e-06 2.682e-06 -5.545 -5.571 -0.027 (0)
MgF+ 1.324e-07 1.245e-07 -6.878 -6.905 -0.027 (0)
CaF+ 7.613e-09 7.163e-09 -8.118 -8.145 -0.026 (0)
NaF 7.760e-10 7.760e-10 -9.110 -9.110 0.000 (0)
HF 6.494e-10 6.494e-10 -9.187 -9.187 0.000 (0)
MnF+ 1.585e-10 1.491e-10 -9.800 -9.827 -0.026 (0)
HF2- 7.121e-15 6.689e-15 -14.147 -14.175 -0.027 (0)
FeF+2 6.832e-15 5.353e-15 -14.165 -14.271 -0.106 (0)
FeF2+ 4.154e-16 3.908e-16 -15.382 -15.408 -0.026 (0)
FeF3 1.523e-18 1.523e-18 -17.817 -17.817 0.000 (0)
H2F2 1.059e-18 1.059e-18 -17.975 -17.975 0.000 (0)
Fe(2) 2.333e-06
Fe+2 2.252e-06 1.724e-06 -5.648 -5.763 -0.116 (0)
FeHCO3+ 4.002e-08 3.769e-08 -7.398 -7.424 -0.026 (0)
FeSO4 3.564e-08 3.564e-08 -7.448 -7.448 0.000 (0)
FeOH+ 5.306e-09 4.992e-09 -8.275 -8.302 -0.026 (0)
Fe(OH)2 2.940e-13 2.940e-13 -12.532 -12.532 0.000 (0)
Fe(OH)3- 6.382e-15 6.004e-15 -14.195 -14.222 -0.026 (0)
Fe(3) 2.072e-06
Fe(OH)2+ 1.913e-06 1.801e-06 -5.718 -5.745 -0.026 (0)
Fe(OH)3 1.580e-07 1.580e-07 -6.801 -6.801 0.000 (0)
Fe(OH)4- 7.722e-10 7.268e-10 -9.112 -9.139 -0.026 (0)
FeOH+2 1.029e-10 8.062e-11 -9.988 -10.094 -0.106 (0)
FeF+2 6.832e-15 5.353e-15 -14.165 -14.271 -0.106 (0)
Fe+3 3.103e-15 1.776e-15 -14.508 -14.750 -0.242 (0)
FeSO4+ 1.859e-15 1.749e-15 -14.731 -14.757 -0.026 (0)
FeF2+ 4.154e-16 3.908e-16 -15.382 -15.408 -0.026 (0)
FeCl+2 1.798e-17 1.409e-17 -16.745 -16.851 -0.106 (0)
Fe(SO4)2- 3.255e-18 3.045e-18 -17.487 -17.516 -0.029 (0)
FeNO3+2 1.961e-18 1.502e-18 -17.707 -17.823 -0.116 (0)
FeF3 1.523e-18 1.523e-18 -17.817 -17.817 0.000 (0)
Fe2(OH)2+4 5.874e-19 2.021e-19 -18.231 -18.694 -0.463 (0)
FeCl2+ 1.572e-20 1.479e-20 -19.804 -19.830 -0.026 (0)
Fe3(OH)4+5 2.838e-23 5.359e-24 -22.547 -23.271 -0.724 (0)
FeCl3 3.674e-25 3.674e-25 -24.435 -24.435 0.000 (0)
H(0) 3.491e-25
H2 1.746e-25 1.747e-25 -24.758 -24.758 0.000 (0)
K 6.171e-05
K+ 6.167e-05 5.796e-05 -4.210 -4.237 -0.027 (0)
KSO4- 3.637e-08 3.423e-08 -7.439 -7.466 -0.026 (0)
Mg 5.273e-04
Mg+2 5.135e-04 4.008e-04 -3.289 -3.397 -0.108 (0)
MgHCO3+ 7.383e-06 6.939e-06 -5.132 -5.159 -0.027 (0)
MgSO4 6.108e-06 6.108e-06 -5.214 -5.214 0.000 (0)
MgCO3 1.762e-07 1.762e-07 -6.754 -6.754 0.000 (0)
MgF+ 1.324e-07 1.245e-07 -6.878 -6.905 -0.027 (0)
MgOH+ 1.268e-08 1.194e-08 -7.897 -7.923 -0.026 (0)
Mn(2) 1.845e-06
Mn+2 1.775e-06 1.359e-06 -5.751 -5.867 -0.116 (0)
MnHCO3+ 4.878e-08 4.589e-08 -7.312 -7.338 -0.026 (0)
MnSO4 2.039e-08 2.039e-08 -7.691 -7.691 0.000 (0)
MnCl+ 4.519e-10 4.252e-10 -9.345 -9.371 -0.026 (0)
MnOH+ 2.639e-10 2.483e-10 -9.579 -9.605 -0.026 (0)
MnNO3+ 2.130e-10 1.993e-10 -9.672 -9.701 -0.029 (0)
MnF+ 1.585e-10 1.491e-10 -9.800 -9.827 -0.026 (0)
MnCl2 1.492e-13 1.492e-13 -12.826 -12.826 0.000 (0)
Mn(NO3)2 4.610e-14 4.610e-14 -13.336 -13.336 0.000 (0)
MnCl3- 1.085e-17 1.021e-17 -16.965 -16.991 -0.026 (0)
Mn(OH)3- 5.751e-21 5.411e-21 -20.240 -20.267 -0.026 (0)
Mn(OH)4-2 1.416e-27 1.110e-27 -26.849 -26.955 -0.106 (0)
Mn(3) 1.377e-27
Mn+3 1.377e-27 7.883e-28 -26.861 -27.103 -0.242 (0)
Mn(6) 0.000e+00
MnO4-2 0.000e+00 0.000e+00 -53.035 -53.141 -0.106 (0)
Mn(7) 0.000e+00
MnO4- 0.000e+00 0.000e+00 -58.368 -58.396 -0.027 (0)
N(5) 9.847e-05
NO3- 9.839e-05 9.248e-05 -4.007 -4.034 -0.027 (0)
CaNO3+ 7.297e-08 6.827e-08 -7.137 -7.166 -0.029 (0)
MnNO3+ 2.130e-10 1.993e-10 -9.672 -9.701 -0.029 (0)
Mn(NO3)2 4.610e-14 4.610e-14 -13.336 -13.336 0.000 (0)
FeNO3+2 1.961e-18 1.502e-18 -17.707 -17.823 -0.116 (0)
Na 4.745e-04
Na+ 4.738e-04 4.454e-04 -3.324 -3.351 -0.027 (0)
NaHCO3 4.060e-07 4.060e-07 -6.392 -6.392 0.000 (0)
NaSO4- 2.104e-07 1.980e-07 -6.677 -6.703 -0.026 (0)
NaCO3- 4.307e-09 4.054e-09 -8.366 -8.392 -0.026 (0)
NaF 7.760e-10 7.760e-10 -9.110 -9.110 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.289 -42.289 0.000 (0)
S(6) 1.168e-04
SO4-2 1.058e-04 8.259e-05 -3.975 -4.083 -0.108 (0)
MgSO4 6.108e-06 6.108e-06 -5.214 -5.214 0.000 (0)
CaSO4 4.552e-06 4.552e-06 -5.342 -5.342 0.000 (0)
NaSO4- 2.104e-07 1.980e-07 -6.677 -6.703 -0.026 (0)
KSO4- 3.637e-08 3.423e-08 -7.439 -7.466 -0.026 (0)
FeSO4 3.564e-08 3.564e-08 -7.448 -7.448 0.000 (0)
MnSO4 2.039e-08 2.039e-08 -7.691 -7.691 0.000 (0)
HSO4- 1.435e-09 1.349e-09 -8.843 -8.870 -0.027 (0)
FeSO4+ 1.859e-15 1.749e-15 -14.731 -14.757 -0.026 (0)
Fe(SO4)2- 3.255e-18 3.045e-18 -17.487 -17.516 -0.029 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(299 K, 1 atm)
Anhydrite -3.34 -7.71 -4.37 CaSO4
Aragonite -1.60 -9.92 -8.31 CaCO3
Artinite -8.96 0.52 9.47 MgCO3:Mg(OH)2:3H2O
Birnessite -13.99 4.10 18.09 MnO2
Bixbyite -12.63 -13.41 -0.78 Mn2O3
Brucite -6.52 10.20 16.72 Mg(OH)2
Calcite -1.43 -9.92 -8.49 CaCO3
CH4(g) -65.51 -106.29 -40.77 CH4
CO2(g) -1.75 -19.89 -18.14 CO2
Dolomite(disordered) -3.01 -19.60 -16.59 CaMg(CO3)2
Dolomite(ordered) -2.47 -19.60 -17.13 CaMg(CO3)2
Epsomite -5.37 -7.48 -2.11 MgSO4:7H2O
Fe(OH)2 -5.73 7.84 13.56 Fe(OH)2
Fe(OH)2.7Cl.3 5.57 2.53 -3.04 Fe(OH)2.7Cl.3
Fe2(SO4)3 -37.76 -41.75 -3.99 Fe2(SO4)3
Fe3(OH)8 -1.09 19.14 20.22 Fe3(OH)8
Ferrihydrite 2.54 5.65 3.11 Fe(OH)3
Fluorite -4.28 -14.77 -10.49 CaF2
Goethite 5.22 5.65 0.43 FeOOH
Gypsum -3.10 -7.71 -4.61 CaSO4:2H2O
H-Jarosite -6.08 -18.42 -12.34 (H3O)Fe3(SO4)2(OH)6
Halite -8.56 -6.96 1.61 NaCl
Hausmannite -15.79 44.80 60.59 Mn3O4
Hematite 12.85 11.30 -1.55 Fe2O3
Huntite -8.89 -38.98 -30.08 CaMg3(CO3)4
Hydromagnesite -19.55 -28.54 -9.00 Mg5(CO3)4(OH)2:4H2O
K-Jarosite -0.92 -15.85 -14.94 KFe3(SO4)2(OH)6
Lepidocrocite 4.28 5.65 1.37 FeOOH
Lime -22.52 9.97 32.50 CaO
Maghemite 4.91 11.30 6.39 Fe2O3
Magnesioferrite 4.94 21.50 16.57 Fe2MgO4
Magnesite -2.25 -9.69 -7.44 MgCO3
Magnetite 15.95 19.14 3.18 Fe3O4
Manganite -6.81 18.53 25.34 MnOOH
Melanterite -7.66 -9.85 -2.19 FeSO4:7H2O
Mg(OH)2(active) -8.59 10.20 18.79 Mg(OH)2
MgF2 -6.40 -14.54 -8.14 MgF2
Mirabilite -9.76 -10.79 -1.03 Na2SO4:10H2O
Mn2(SO4)3 -60.57 -66.46 -5.88 Mn2(SO4)3
MnCl2:4H2O -15.78 -13.08 2.70 MnCl2:4H2O
MnSO4 -12.46 -9.95 2.51 MnSO4
Na-Jarosite -3.61 -14.97 -11.36 NaFe3(SO4)2(OH)6
Natron -11.75 -12.99 -1.24 Na2CO3:10H2O
Nesquehonite -4.99 -9.69 -4.70 MgCO3:3H2O
Nsutite -13.41 4.10 17.50 MnO2
O2(g) -39.29 43.20 82.49 O2
Periclase -11.22 10.20 21.43 MgO
Portlandite -12.70 9.97 22.67 Ca(OH)2
Pyrochroite -7.36 7.73 15.09 Mn(OH)2
Pyrolusite -11.76 29.33 41.09 MnO2
Rhodochrosite -1.57 -12.16 -10.58 MnCO3
Siderite -1.80 -12.05 -10.26 FeCO3
Thenardite -11.10 -10.79 0.31 Na2SO4
Thermonatrite -13.62 -12.99 0.63 Na2CO3:H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Ferrihydrite -2.70 0.42 3.11 1.000e+00 0 -1.000e+00
Goethite -0.00 0.43 0.43 1.000e+00 3.000e+00 2.000e+00
Manganite 0.00 25.34 25.34 1.000e+00 1.614e+00 6.137e-01
Pyrolusite 0.00 41.09 41.09 1.000e+00 1.931e-01 -8.069e-01
Siderite -8.93 -19.18 -10.26 1.000e+00 0 -1.000e+00
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.014e+00 1.002e+00
Ca 3.196e-04 3.161e-04
Cl 2.673e-04 2.643e-04
F 3.029e-06 2.995e-06
Fe 1.158e-10 1.145e-10
K 6.239e-05 6.171e-05
Mg 5.332e-04 5.273e-04
Mn 1.953e-01 1.931e-01
N 9.957e-05 9.847e-05
Na 4.798e-04 4.745e-04
S 1.181e-04 1.168e-04
----------------------------Description of solution----------------------------
pH = 5.936 Charge balance
pe = 9.818 Adjusted to redox equilibrium
Activity of water = 0.980
Ionic strength (mol/kgw) = 5.101e-01
Mass of water (kg) = 9.889e-01
Total alkalinity (eq/kg) = 3.924e-01
Total CO2 (mol/kg) = 1.014e+00
Temperature (oC) = 26.80
Electrical balance (eq) = -1.646e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 22
Total H = 1.114029e+02
Total O = 5.790102e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.582e-06 1.160e-06 -5.801 -5.936 -0.135 0.00
OH- 1.546e-08 9.739e-09 -7.811 -8.011 -0.201 (0)
H2O 5.551e+01 9.801e-01 1.744 -0.009 0.000 18.08
C(4) 1.014e+00
H2CO3 6.212e-01 6.212e-01 -0.207 -0.207 0.000 (0)
HCO3- 3.528e-01 2.435e-01 -0.452 -0.614 -0.161 (0)
MnHCO3+ 3.899e-02 2.648e-02 -1.409 -1.577 -0.168 (0)
MgHCO3+ 2.813e-04 1.823e-04 -3.551 -3.739 -0.188 (0)
CaHCO3+ 2.107e-04 1.486e-04 -3.676 -3.828 -0.152 (0)
NaHCO3 4.244e-05 4.244e-05 -4.372 -4.372 0.000 (0)
CO3-2 3.530e-05 1.019e-05 -4.452 -4.992 -0.539 (0)
MgCO3 6.325e-07 6.325e-07 -6.199 -6.199 0.000 (0)
CaCO3 5.245e-07 5.245e-07 -6.280 -6.280 0.000 (0)
NaCO3- 8.392e-08 5.791e-08 -7.076 -7.237 -0.161 (0)
FeHCO3+ 2.885e-14 2.035e-14 -13.540 -13.692 -0.152 (0)
Ca 3.196e-04
CaHCO3+ 2.107e-04 1.486e-04 -3.676 -3.828 -0.152 (0)
Ca+2 1.082e-04 3.123e-05 -3.966 -4.505 -0.539 (0)
CaCO3 5.245e-07 5.245e-07 -6.280 -6.280 0.000 (0)
CaSO4 1.924e-07 1.924e-07 -6.716 -6.716 0.000 (0)
CaNO3+ 1.625e-08 7.005e-09 -7.789 -8.155 -0.365 (0)
CaF+ 9.228e-10 6.267e-10 -9.035 -9.203 -0.168 (0)
CaOH+ 8.780e-12 6.192e-12 -11.056 -11.208 -0.152 (0)
CaNH3+2 9.577e-31 3.308e-32 -30.019 -31.480 -1.462 (0)
Ca(NH3)2+2 0.000e+00 0.000e+00 -57.494 -58.955 -1.462 (0)
Cl 2.673e-04
Cl- 2.653e-04 1.945e-04 -3.576 -3.711 -0.135 (0)
MnCl+ 1.946e-06 1.322e-06 -5.711 -5.879 -0.168 (0)
MnCl2 3.632e-10 3.632e-10 -9.440 -9.440 0.000 (0)
MnCl3- 2.865e-14 1.945e-14 -13.543 -13.711 -0.168 (0)
FeCl+2 1.269e-19 2.699e-20 -18.897 -19.569 -0.672 (0)
FeCl2+ 3.265e-23 2.218e-23 -22.486 -22.654 -0.168 (0)
FeCl3 4.313e-28 4.313e-28 -27.365 -27.365 0.000 (0)
F 3.029e-06
F- 2.424e-06 1.777e-06 -5.615 -5.750 -0.135 (0)
MnF+ 5.776e-07 3.923e-07 -6.238 -6.406 -0.168 (0)
MgF+ 2.245e-08 1.491e-08 -7.649 -7.827 -0.178 (0)
HF 3.149e-09 3.149e-09 -8.502 -8.502 0.000 (0)
CaF+ 9.228e-10 6.267e-10 -9.035 -9.203 -0.168 (0)
NaF 3.699e-10 3.699e-10 -9.432 -9.432 0.000 (0)
HF2- 3.410e-14 2.149e-14 -13.467 -13.668 -0.201 (0)
FeF+2 4.079e-17 8.676e-18 -16.389 -17.062 -0.672 (0)
H2F2 2.491e-17 2.491e-17 -16.604 -16.604 0.000 (0)
FeF2+ 6.180e-19 4.197e-19 -18.209 -18.377 -0.168 (0)
FeF3 1.083e-21 1.083e-21 -20.965 -20.965 0.000 (0)
Fe(2) 2.144e-13
Fe+2 1.855e-13 6.407e-15 -12.732 -14.193 -1.462 (0)
FeHCO3+ 2.885e-14 2.035e-14 -13.540 -13.692 -0.152 (0)
FeSO4 4.239e-17 4.239e-17 -16.373 -16.373 0.000 (0)
FeOH+ 3.658e-18 2.484e-18 -17.437 -17.605 -0.168 (0)
Fe(OH)2 1.959e-23 1.959e-23 -22.708 -22.708 0.000 (0)
Fe(OH)3- 7.892e-26 5.360e-26 -25.103 -25.271 -0.168 (0)
Fe(HS)2 0.000e+00 0.000e+00 -211.071 -211.071 0.000 (0)
Fe(HS)3- 0.000e+00 0.000e+00 -311.583 -311.948 -0.365 (0)
Fe(3) 1.156e-10
Fe(OH)2+ 1.145e-10 7.902e-11 -9.941 -10.102 -0.161 (0)
Fe(OH)3 9.283e-13 9.283e-13 -12.032 -12.032 0.000 (0)
FeOH+2 1.242e-13 2.641e-14 -12.906 -13.578 -0.672 (0)
Fe(OH)4- 8.289e-16 5.720e-16 -15.081 -15.243 -0.161 (0)
Fe+3 7.110e-17 4.346e-18 -16.148 -17.362 -1.214 (0)
FeF+2 4.079e-17 8.676e-18 -16.389 -17.062 -0.672 (0)
FeSO4+ 2.016e-18 1.369e-18 -17.695 -17.863 -0.168 (0)
FeF2+ 6.180e-19 4.197e-19 -18.209 -18.377 -0.168 (0)
FeCl+2 1.269e-19 2.699e-20 -18.897 -19.569 -0.672 (0)
FeNO3+2 8.266e-20 2.855e-21 -19.083 -20.544 -1.462 (0)
Fe2(OH)2+4 1.524e-20 2.169e-26 -19.817 -25.664 -5.847 (0)
Fe(SO4)2- 1.770e-21 7.632e-22 -20.752 -21.117 -0.365 (0)
FeF3 1.083e-21 1.083e-21 -20.965 -20.965 0.000 (0)
FeCl2+ 3.265e-23 2.218e-23 -22.486 -22.654 -0.168 (0)
Fe3(OH)4+5 3.446e-26 2.524e-35 -25.463 -34.598 -9.135 (0)
FeCl3 4.313e-28 4.313e-28 -27.365 -27.365 0.000 (0)
H(0) 3.839e-35
H2 1.919e-35 2.159e-35 -34.717 -34.666 0.051 (0)
K 6.239e-05
K+ 6.238e-05 4.573e-05 -4.205 -4.340 -0.135 (0)
KSO4- 1.253e-08 8.644e-09 -7.902 -8.063 -0.161 (0)
Mg 5.332e-04
MgHCO3+ 2.813e-04 1.823e-04 -3.551 -3.739 -0.188 (0)
Mg+2 2.509e-04 7.246e-05 -3.600 -4.140 -0.539 (0)
MgCO3 6.325e-07 6.325e-07 -6.199 -6.199 0.000 (0)
MgSO4 3.535e-07 3.535e-07 -6.452 -6.452 0.000 (0)
MgF+ 2.245e-08 1.491e-08 -7.649 -7.827 -0.178 (0)
MgOH+ 4.035e-10 2.892e-10 -9.394 -9.539 -0.145 (0)
Mn(2) 1.953e-01
Mn+2 1.563e-01 5.398e-03 -0.806 -2.268 -1.462 (0)
MnHCO3+ 3.899e-02 2.648e-02 -1.409 -1.577 -0.168 (0)
MnSO4 2.592e-05 2.592e-05 -4.586 -4.586 0.000 (0)
MnCl+ 1.946e-06 1.322e-06 -5.711 -5.879 -0.168 (0)
MnNO3+ 1.426e-06 6.149e-07 -5.846 -6.211 -0.365 (0)
MnF+ 5.776e-07 3.923e-07 -6.238 -6.406 -0.168 (0)
MnOH+ 1.945e-07 1.321e-07 -6.711 -6.879 -0.168 (0)
MnCl2 3.632e-10 3.632e-10 -9.440 -9.440 0.000 (0)
Mn(NO3)2 1.106e-10 1.106e-10 -9.956 -9.956 0.000 (0)
MnCl3- 2.865e-14 1.945e-14 -13.543 -13.711 -0.168 (0)
Mn(OH)3- 7.601e-20 5.162e-20 -19.119 -19.287 -0.168 (0)
Mn(OH)4-2 6.667e-27 1.418e-27 -26.176 -26.848 -0.672 (0)
Mn(3) 3.372e-17
Mn+3 3.372e-17 2.061e-18 -16.472 -17.686 -1.214 (0)
Mn(6) 2.842e-33
MnO4-2 2.842e-33 6.045e-34 -32.546 -33.219 -0.672 (0)
Mn(7) 3.627e-33
MnO4- 3.627e-33 2.214e-33 -32.440 -32.655 -0.214 (0)
N(-3) 2.910e-24
NH4+ 2.908e-24 1.712e-24 -23.536 -23.767 -0.230 (0)
NH3 9.542e-28 9.542e-28 -27.020 -27.020 0.000 (0)
NH4SO4- 7.140e-28 4.849e-28 -27.146 -27.314 -0.168 (0)
CaNH3+2 9.577e-31 3.308e-32 -30.019 -31.480 -1.462 (0)
Ca(NH3)2+2 0.000e+00 0.000e+00 -57.494 -58.955 -1.462 (0)
N(3) 8.893e-08
NO2- 8.893e-08 5.429e-08 -7.051 -7.265 -0.214 (0)
N(5) 9.948e-05
NO3- 9.804e-05 7.187e-05 -4.009 -4.143 -0.135 (0)
MnNO3+ 1.426e-06 6.149e-07 -5.846 -6.211 -0.365 (0)
CaNO3+ 1.625e-08 7.005e-09 -7.789 -8.155 -0.365 (0)
Mn(NO3)2 1.106e-10 1.106e-10 -9.956 -9.956 0.000 (0)
FeNO3+2 8.266e-20 2.855e-21 -19.083 -20.544 -1.462 (0)
Na 4.798e-04
Na+ 4.372e-04 3.205e-04 -3.359 -3.494 -0.135 (0)
NaHCO3 4.244e-05 4.244e-05 -4.372 -4.372 0.000 (0)
NaCO3- 8.392e-08 5.791e-08 -7.076 -7.237 -0.161 (0)
NaSO4- 6.609e-08 4.561e-08 -7.180 -7.341 -0.161 (0)
NaF 3.699e-10 3.699e-10 -9.432 -9.432 0.000 (0)
O(0) 5.752e-23
O2 2.876e-23 3.235e-23 -22.541 -22.490 0.051 (0)
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -101.853 -101.853 0.000 (0)
HS- 0.000e+00 0.000e+00 -102.549 -102.914 -0.365 (0)
S5-2 0.000e+00 0.000e+00 -104.842 -106.304 -1.462 (0)
S6-2 0.000e+00 0.000e+00 -105.398 -106.859 -1.462 (0)
S4-2 0.000e+00 0.000e+00 -105.436 -106.898 -1.462 (0)
S3-2 0.000e+00 0.000e+00 -106.239 -107.701 -1.462 (0)
S2-2 0.000e+00 0.000e+00 -107.251 -108.712 -1.462 (0)
S-2 0.000e+00 0.000e+00 -113.554 -114.227 -0.672 (0)
Fe(HS)2 0.000e+00 0.000e+00 -211.071 -211.071 0.000 (0)
Fe(HS)3- 0.000e+00 0.000e+00 -311.583 -311.948 -0.365 (0)
S(6) 1.181e-04
SO4-2 9.155e-05 2.644e-05 -4.038 -4.578 -0.539 (0)
MnSO4 2.592e-05 2.592e-05 -4.586 -4.586 0.000 (0)
MgSO4 3.535e-07 3.535e-07 -6.452 -6.452 0.000 (0)
CaSO4 1.924e-07 1.924e-07 -6.716 -6.716 0.000 (0)
NaSO4- 6.609e-08 4.561e-08 -7.180 -7.341 -0.161 (0)
KSO4- 1.253e-08 8.644e-09 -7.902 -8.063 -0.161 (0)
HSO4- 4.758e-09 3.160e-09 -8.323 -8.500 -0.178 (0)
FeSO4 4.239e-17 4.239e-17 -16.373 -16.373 0.000 (0)
FeSO4+ 2.016e-18 1.369e-18 -17.695 -17.863 -0.168 (0)
Fe(SO4)2- 1.770e-21 7.632e-22 -20.752 -21.117 -0.365 (0)
NH4SO4- 7.140e-28 4.849e-28 -27.146 -27.314 -0.168 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(299 K, 1 atm)
Anhydrite -4.72 -9.08 -4.37 CaSO4
Aragonite -1.18 -9.50 -8.31 CaCO3
Artinite -10.92 -1.44 9.47 MgCO3:Mg(OH)2:3H2O
Birnessite -2.23 15.86 18.09 MnO2
Bixbyite 0.99 0.22 -0.78 Mn2O3
Brucite -9.01 7.71 16.72 Mg(OH)2
Calcite -1.01 -9.50 -8.49 CaCO3
CH4(g) -102.09 -142.87 -40.77 CH4
CO2(g) 1.29 -16.85 -18.14 CO2
Dolomite(disordered) -2.04 -18.63 -16.59 CaMg(CO3)2
Dolomite(ordered) -1.50 -18.63 -17.13 CaMg(CO3)2
Epsomite -6.66 -8.78 -2.11 MgSO4:7H2O
Fe(OH)2 -15.90 -2.34 13.56 Fe(OH)2
Fe(OH)2.7Cl.3 0.57 -2.47 -3.04 Fe(OH)2.7Cl.3
Fe2(SO4)3 -44.47 -48.46 -3.99 Fe2(SO4)3
Fe3(OH)8 -21.72 -1.50 20.22 Fe3(OH)8
Ferrihydrite -2.70 0.42 3.11 Fe(OH)3
FeS(ppt) -108.21 -111.17 -2.96 FeS
Fluorite -5.51 -16.01 -10.49 CaF2
Goethite -0.00 0.43 0.43 FeOOH
Greigite -391.80 -436.83 -45.03 Fe3S4
Gypsum -4.49 -9.10 -4.61 CaSO4:2H2O
H-Jarosite -19.28 -31.62 -12.34 (H3O)Fe3(SO4)2(OH)6
H2S(g) -100.84 -108.85 -8.01 H2S
Halite -8.81 -7.21 1.61 NaCl
Hausmannite -0.30 60.28 60.59 Mn3O4
Hematite 2.42 0.86 -1.55 Fe2O3
Huntite -6.81 -36.89 -30.08 CaMg3(CO3)4
Hydromagnesite -19.85 -28.85 -9.00 Mg5(CO3)4(OH)2:4H2O
K-Jarosite -15.08 -30.02 -14.94 KFe3(SO4)2(OH)6
Lepidocrocite -0.94 0.43 1.37 FeOOH
Lime -25.14 7.36 32.50 CaO
Mackinawite -107.57 -111.17 -3.60 FeS
Maghemite -5.52 0.86 6.39 Fe2O3
Magnesioferrite -7.98 8.59 16.57 Fe2MgO4
Magnesite -1.69 -9.13 -7.44 MgCO3
Magnetite -4.65 -1.47 3.18 Fe3O4
Manganite 0.00 25.34 25.34 MnOOH
Melanterite -16.64 -18.83 -2.19 FeSO4:7H2O
Mg(OH)2(active) -11.08 7.71 18.79 Mg(OH)2
MgF2 -7.50 -15.64 -8.14 MgF2
Mirabilite -10.62 -11.65 -1.03 Na2SO4:10H2O
Mn2(SO4)3 -43.22 -49.11 -5.88 Mn2(SO4)3
MnCl2:4H2O -12.43 -9.72 2.70 MnCl2:4H2O
MnS(grn) -99.38 -99.25 0.14 MnS
MnS(pnk) -102.59 -99.25 3.34 MnS
MnSO4 -9.36 -6.85 2.51 MnSO4
Na-Jarosite -17.82 -29.17 -11.36 NaFe3(SO4)2(OH)6
Natron -10.83 -12.07 -1.24 Na2CO3:10H2O
Nesquehonite -4.46 -9.16 -4.70 MgCO3:3H2O
Nsutite -1.65 15.86 17.50 MnO2
O2(g) -19.49 63.00 82.49 O2
Periclase -13.70 7.72 21.43 MgO
Portlandite -15.32 7.35 22.67 Ca(OH)2
Pyrite -170.06 -188.51 -18.46 FeS2
Pyrochroite -5.51 9.59 15.09 Mn(OH)2
Pyrolusite 0.00 41.09 41.09 MnO2
Rhodochrosite 3.32 -7.26 -10.58 MnCO3
Siderite -8.93 -19.18 -10.26 FeCO3
Sulfur -75.18 -77.34 -2.16 S
Thenardite -11.88 -11.57 0.31 Na2SO4
Thermonatrite -12.61 -11.99 0.63 Na2CO3:H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.124 Seconds.
-------------------------------
--- End code ---
sally.xiaosa.0212:
The essence of problem 1 is how to verify the results of forward simulation. Because the reaction system contains more than one chemical component and one mineral phase, we are concerned about the accuracy of the forward simulation in water quality prediction. In reality, there is no downstream sampling point as verification, a method I want to take is checking the charge balance error of the output solution. Besides, results of literature review reveal that there are relatively fewer articles on forward simulation than inverse modeling. Therefore I'm wondering about reasonable varification method. Do you have any suggestions? Thanks.
sally.xiaosa.0212:
As I have defined a txt file named ?202411for_GW134_output.txt?, the output anions/cations were checked in the text file. Among all the output ions, HCO3、NO3、SO42-、total alkalinity were all zero.
dlparkhurst:
The charge balance of the reaction calculation will be the same as the charge balance of the initial solution.
You must use the right Basic functions and formulas. TOT("C") give total dissolved carbon. TOT("C(4)") give total dissolved inorganic carbon, MOL("HCO3-") give the molality of the HCO3- species, TOT("N(5)") gives total nitrate concentration, MOL("NO3-") gives molality of the NO3- aqueous species. TOT("S(6)") gives total dissolved sulfur of valence 6, MOL("SO4-2") gives molality of the SO4-2 aqueous species. The Basic function Alk gives the alkalinity of the solution.
sally.xiaosa.0212:
When I set the phase transfer of a single iron-mineral as 1 mol/kgw, the output iron concentration seems in a reasonable magnitude.
(Input only Ferrihydrite, output Fe=3.4E-4mg/L；Input only Goethite, output Fe=7E-7mg/L; Input only Siderite, output Fe=46.95mg/L; Input 3 phases Ferrihydrite, Goethite, Siderite, each as 1 mol/kgw, output Fe=8.98mg/L.)
But when three iron-bearing phases were input with 2 Mn-bearing phases at the same time (each of them is 1 mol/kgw), why does the output iron concentration is much less than that of the output of one iron-bearing phase? The output major ions also decreased compared with the initial solution, only the contents of bicarbonate (HCO3=2.15e-4 mg/L) and Mn were abnormally increased(Mn=1.07e4 mg/L), and the concentration of iron was abnormally small (Fe=6.47e-6 mg/L). Is the result reasonable?
--- Code: ---SOLUTION 1
temp 26.8
pH 6.8
pe 4
redox pe
units mg/l
density 1
Alkalinity 90 as CaCO3
Ca 12.6665
Cl 9.3694
F 0.0569
Fe 0.245955027
K 2.4122
Mg 12.8145
Mn 0.101356727
N(5) 1.379
Na 10.9061
S(6) 11.2181
-water 1 # kg
EQUILIBRIUM_PHASES 1
Ferrihydrite 0 1
Goethite 0 1
Manganite 0 1
Pyrolusite 0 1
Siderite 0 1
SELECTED_OUTPUT 1
-file 202411for_GW134_output.txt
-high_precision true
-pH true
-pe true
-saturation_indices Goethite Siderite Ferrihydrite Manganite
Pyrolusite
USER_PUNCH 1
-headings Na(mg/L) K(mg/L) Mg(mg/L) Ca(mg/L) HCO3(mg/L) F(mg/L) Cl(mg/L) NO3(mg/L) SO4(mg/L) Fe(mg/L) Mn(mg/L)
-start
10 PUNCH TOT("Na") * 22.98977 * 1000
20 PUNCH TOT("K") * 39.0983 * 1000
30 PUNCH TOT("Mg") * 24.305 * 1000
40 PUNCH TOT("Ca") * 40.078 * 1000
50 PUNCH MOL("HCO3-") * 61.0168 * 1000
60 PUNCH TOT("F") * 18.9984 * 1000
70 PUNCH TOT("Cl") * 35.453 * 1000
80 PUNCH MOL("NO3-") * 62.0049 * 1000
90 PUNCH MOL("SO4-2") * 96 * 1000
100 PUNCH TOT("Fe") * 55.845 * 1000
110 PUNCH TOT("Mn") * 54.9 * 1000
-end
--- End code ---
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