Processes > Reactive transport modelling
Guidance on Setting Selected Species Concentrations in PHREEQC_RM
sharmilan:
Dear PHREEQC Experts,
I am using a MATLAB program for transport calculations, coupled with PHREEQC_RM for chemical equilibrium calculations. Previously, I used the function 'RM_SpeciesConcentrations2Module()' to set all aqueous species concentrations in the reaction cells.
Now, I would like to perform transport calculations for only a few selected ions (Na⁺, Cl⁻, OH⁻, and H⁺). Could you please advise me on how to set the concentrations of only these selected species in the reaction cells?
Thank you very much for your guidance.
Best regards,
S. Sharmilan
dlparkhurst:
You must define concentrations for all species in the system, but you can limit the species considered by defining a minimal database. The following is the minimum set of species required for an ion-association model. You can add the species that you want. Note that PHREEQC will always solve for charge balance and mole balance for H and O plus any additional elements in the system.
--- Code: ---SOLUTION_MASTER_SPECIES
H H+ -1 H 1.008
H(0) H2 0 H
H(1) H+ -1 0 1
E e- 1 0 0
O H2O 0 O 16
O(0) O2 0 O
O(-2) H2O 0 0
SOLUTION_SPECIES
H+ = H+
-gamma 9 0
-dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3
e- = e-
H2O = H2O
H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0
-dw 5.27e-9 548 0.52 1e-10
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.08
-delta_h 134.79 kcal
-dw 2.35e-9
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
2 H+ + 2 e- = H2
-log_k -3.15
-delta_h -1.759 kcal
-dw 5.13e-9
-Vm 6.52 0.78 0.12 # supcrt
END
--- End code ---
sharmilan:
Dear Dlparkhurst,
Could you please advise me whether we are able to define the concentrations of the selected species in the reaction cells using the 'RM_SetIthSpeciesConcentration()' function?
Thank you very much for your guidance.
Best regards,
S. Sharmilan
dlparkhurst:
You must define all of the species concentrations in your system. If only some species concentrations change then define the other species with the previous concentrations. I don't trust users to do it correctly if all species are not defined. There are very few cases when changing a few species concentrations would not have further effects on the distribution of species.
If you want a small set of species for your system, then you can define a custom database with only the relevant species, although you must define the minimum set and allow for charge balance as in my previous post
If you want something simpler without reactions, just do multispecies transport.
sharmilan:
Dear PHREEQC Experts,
I am using a MATLAB program for transport calculations coupled with PHREEQC_RM for chemical equilibrium calculations. I used the function RM_GetSpeciesConcentrations to obtain the aqueous species concentrations in the reaction cells. However, it appears to give incorrect results when compared with the output files. In contrast, the function RM_GetSelectedOutput provides the correct results.
Could you please advise me why the function RM_GetSpeciesConcentrations is giving incorrect results?
--- Code: --- Results obtained using the RM_GetSpeciesConcentrations function
Species name Concentration
'Al(OH)+2' 2.72E-23
'Al(SO4)+' 2.35E-34
'Al(SO4)2-' 8.30E-39
'Al+3' 6.56E-31
'AlHSiO3+2' 8.21E-30
'AlO+' 2.41E-16
'AlO2-' 0.014674252
'AlO2H' 2.55E-09
'AlSiO5-3' 4.98E-07
'CH4' 0
'CO2' 2.66E-22
'CO3-2' 2.65E-12
'Ca(HCO3)+' 2.06E-17
'Ca(HSiO3)+' 1.55E-08
'Ca(OH)+' 0.000761331
'Ca+2' 0.001254562
'CaCO3' 1.08E-12
'CaSO4' 2.77E-08
'CaSiO3' 1.69E-05
'Cl-' 0.022163935
'ClO4-' 0
'Fe(OH)+2' 3.37E-31
'Fe(OH)2' 1.09E-29
'Fe(OH)2+' 0
'Fe(OH)3' 4.43E-16
'Fe(OH)3-' 1.17E-28
'Fe(OH)4-' 1.92E-11
'Fe(SO4)' 4.05E-39
'Fe(SO4)+' 0
'Fe(SO4)2-' 0
'Fe+2' 1.82E-34
'Fe+3' 0
'Fe2(OH)2+4' 0
'Fe3(OH)4+5' 0
'FeCO3' 0
'FeCl+' 3.53E-36
'FeCl+2' 0
'FeCl2+' 0
'FeCl3' 0
'FeCl4-' 0
'FeCl4-2' 0
'FeHCO3+' 0
'FeHSO4+' 0
'FeHSO4+2' 0
'FeHSiO3+2' 4.37E-38
'FeO+' 4.74E-22
'FeO2-' 5.57E-12
'FeO2H' 4.23E-16
'FeOH+' 2.56E-31
'H+' 4.58E-14
'H2' 0
'H2O' 29.44832043
'H2S' 0
'HCO3-' 2.02E-15
'HS-' 0
'HSO3-' 0
'HSO4-' 1.44E-18
'HSiO3-' 1.23E-06
'K+' 0.069268029
'KOH' 0.001574718
'KSO4-' 1.58E-07
'Mg(CO3)' 1.63E-21
'Mg(HCO3)+' 4.72E-26
'Mg(HSiO3)+' 8.02E-17
'Mg(OH)+' 4.67E-11
'Mg(SO4)' 8.05E-17
'Mg+2' 2.91E-12
'MgSiO3' 4.14E-13
'Na(SO4)-' 2.77E-09
'Na+' 0.00165301
'NaCO3-' 6.22E-14
'NaHCO3' 2.03E-18
'NaOH' 7.83E-05
'O2' 3.39E-14
'OH-' 0.059510247
'S-2' 0
'S2O3-2' 0
'SO3-2' 0
'SO4-2' 5.56E-07
'Si4O10-4' 3.16E-19
'SiO2' 5.26E-10
'SiO3-2' 1.49E-06
--- End code ---
--- Code: ---output file
Time: 28
Chemistry cell: 4
Grid cell(s) (0-based): 4
------------------------------------
Reading input data for simulation 1.
------------------------------------
RUN_CELLS
-start_time 0
-time_step 2.4192e+06
-cells 4
END
--------------------------
Beginning of run as cells.
--------------------------
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 4.
Using pure phase assemblage 4.
Using solid solution assemblage 4.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
AlOHmic -0.00 -14.83 -14.83 7.019e-02 7.019e-02 -1.804e-16
Amor-Sl -6.26 -9.02 -2.76 0.000e+00 0 0.000e+00
Brc -2.59 14.59 17.18 0.000e+00 0 0.000e+00
CO2(g) -19.89 -38.05 -18.16 0.000e+00 0 0.000e+00
Cal -6.41 -14.86 -8.45 0.000e+00 0 0.000e+00
Fe(OH)3(mic) -5.12 -24.25 -19.13 0.000e+00 0 0.000e+00
Gp -4.99 -9.56 -4.58 0.000e+00 0 0.000e+00
Mgs -15.25 -23.46 -8.21 0.000e+00 0 0.000e+00
Portlandite -0.00 23.19 23.19 9.944e+00 9.944e+00 5.329e-15
hydrotalcite 0.00 28.69 28.69 1.384e-01 1.384e-01 0.000e+00
monocarbonate -0.00 25.03 25.03 2.166e-01 2.166e-01 0.000e+00
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
C3(AF)S0.84Hss 5.42e-02
C3AFS0.84H4.32 5.42e-02 -3.47e-17 1.00e+00
C3FS0.84H4.32 3.35e-09 1.82e-17 6.18e-08
CSHQss 9.65e+00
CSHQ-JenD 3.80e+00 -1.02e-14 3.94e-01
CSHQ-JenH 2.47e+00 1.91e-14 2.56e-01
CSHQ-TobD 2.83e+00 -1.95e-14 2.93e-01
CSHQ-TobH 1.15e-01 1.28e-15 1.20e-02
KSiOH 3.78e-01 -1.05e-15 3.92e-02
NaSiOH 5.76e-02 -2.78e-17 5.96e-03
MSHss 0.00e+00
M075SH 0.00e+00 0.00e+00 0.00e+00
M15SH 0.00e+00 0.00e+00 0.00e+00
ettringitess 3.39e-01
ettringite 2.75e-01 8.33e-16 8.11e-01
ettringite30 6.43e-02 -8.19e-16 1.89e-01
-----------------------------Solution composition------------------------------
Elements Molality Moles
Al 4.010e-02 9.379e-03
C 1.356e-11 3.172e-12
Ca 2.499e-03 5.846e-04
Cl 1.279e-01 2.991e-02
Fe 6.748e-11 1.578e-11
K 1.960e-01 4.585e-02
Mg 6.964e-11 1.629e-11
Na 2.757e-03 6.449e-04
S 3.396e-06 7.941e-07
Si 4.524e-05 1.058e-05
----------------------------Description of solution----------------------------
pH = 13.291 Charge balance
pe = 5.319 Adjusted to redox equilibrium
Specific Conductance (?S/cm, 20?C) = 27286
Activity of water = 0.991
Ionic strength (mol/kgw) = 2.621e-01
Mass of water (kg) = 2.339e-01
Total alkalinity (eq/kg) = 1.637e-01
Total CO2 (mol/kg) = 1.356e-11
Temperature (?C) = 20.00
Electrical balance (eq) = -2.991e-02
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -24.53
Iterations = 1
Total H = 2.600279e+01
Total O = 1.303932e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm?/mol
OH- 1.566e-01 1.314e-01 -0.805 -0.881 -0.076 (0)
H+ 6.239e-14 5.114e-14 -13.205 -13.291 -0.086 0.00
H2O 5.551e+01 9.911e-01 1.744 -0.004 0.000 18.05
Al 4.010e-02
AlO2- 4.010e-02 2.917e-02 -1.397 -1.535 -0.138 (0)
AlSiO5-3 3.874e-06 1.623e-07 -5.412 -6.790 -1.378 (0)
AlO2H 4.826e-09 4.826e-09 -8.316 -8.316 0.000 (0)
AlO+ 3.393e-16 2.468e-16 -15.469 -15.608 -0.138 (0)
Al(OH)+2 3.181e-23 7.934e-24 -22.497 -23.101 -0.603 (0)
AlHSiO3+2 9.502e-30 2.370e-30 -29.022 -29.625 -0.603 (0)
Al+3 5.854e-31 5.197e-32 -30.233 -31.284 -1.052 (0)
Al(SO4)+ 3.396e-34 2.470e-34 -33.469 -33.607 -0.138 (0)
Al(SO4)2- 2.391e-38 1.740e-38 -37.621 -37.760 -0.138 (0)
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -147.936 -147.936 0.000 (0)
C(4) 1.356e-11
CO3-2 1.129e-11 3.358e-12 -10.947 -11.474 -0.527 (0)
CaCO3 2.077e-12 2.077e-12 -11.683 -11.683 0.000 (0)
NaCO3- 1.922e-13 1.398e-13 -12.716 -12.854 -0.138 (0)
HCO3- 5.567e-15 4.071e-15 -14.254 -14.390 -0.136 (0)
Ca(HCO3)+ 2.931e-17 2.132e-17 -16.533 -16.671 -0.138 (0)
NaHCO3 4.347e-18 4.347e-18 -17.362 -17.362 0.000 (0)
Mg(CO3) 3.135e-21 3.135e-21 -20.504 -20.504 0.000 (0)
CO2 5.082e-22 5.082e-22 -21.294 -21.294 0.000 (0)
Mg(HCO3)+ 6.739e-26 4.903e-26 -25.171 -25.310 -0.138 (0)
FeCO3 0.000e+00 0.000e+00 -41.254 -41.254 0.000 (0)
FeHCO3+ 0.000e+00 0.000e+00 -46.364 -46.503 -0.138 (0)
Ca 2.499e-03
Ca+2 1.399e-03 4.118e-04 -2.854 -3.385 -0.531 (0)
Ca(OH)+ 1.068e-03 7.773e-04 -2.971 -3.109 -0.138 (0)
CaSiO3 3.159e-05 3.159e-05 -4.500 -4.500 0.000 (0)
CaSO4 5.388e-08 5.388e-08 -7.269 -7.269 0.000 (0)
Ca(HSiO3)+ 2.150e-08 1.564e-08 -7.667 -7.806 -0.138 (0)
CaCO3 2.077e-12 2.077e-12 -11.683 -11.683 0.000 (0)
Ca(HCO3)+ 2.931e-17 2.132e-17 -16.533 -16.671 -0.138 (0)
Cl(-1) 1.279e-01
Cl- 1.279e-01 8.911e-02 -0.893 -1.050 -0.157 (0)
FeCl+ 1.060e-35 7.712e-36 -34.975 -35.113 -0.138 (0)
FeCl+2 0.000e+00 0.000e+00 -40.949 -41.552 -0.603 (0)
FeCl2+ 0.000e+00 0.000e+00 -41.787 -41.926 -0.138 (0)
FeCl4-2 0.000e+00 0.000e+00 -43.603 -44.206 -0.603 (0)
FeCl3 0.000e+00 0.000e+00 -43.955 -43.938 0.017 (0)
FeCl4- 0.000e+00 0.000e+00 -47.177 -47.315 -0.138 (0)
Cl(7) 0.000e+00
ClO4- 0.000e+00 0.000e+00 -43.260 -43.432 -0.172 (0)
Fe(3) 6.748e-11
Fe(OH)4- 5.221e-11 3.798e-11 -10.282 -10.420 -0.138 (0)
FeO2- 1.527e-11 1.111e-11 -10.816 -10.954 -0.138 (0)
Fe(OH)3 8.249e-16 8.574e-16 -15.084 -15.067 0.017 (0)
FeO2H 8.029e-16 8.029e-16 -15.095 -15.095 0.000 (0)
FeO+ 6.704e-22 4.877e-22 -21.174 -21.312 -0.138 (0)
Fe(OH)3- 3.240e-28 2.357e-28 -27.489 -27.628 -0.138 (0)
Fe(OH)2 2.079e-29 2.161e-29 -28.682 -28.665 0.017 (0)
Fe(OH)+2 3.960e-31 9.877e-32 -30.402 -31.005 -0.603 (0)
FeOH+ 3.668e-31 2.669e-31 -30.436 -30.574 -0.138 (0)
Fe+2 2.055e-34 6.245e-35 -33.687 -34.204 -0.517 (0)
FeCl+ 1.060e-35 7.712e-36 -34.975 -35.113 -0.138 (0)
FeHSiO3+2 5.079e-38 1.267e-38 -37.294 -37.897 -0.603 (0)
Fe(SO4) 8.045e-39 8.045e-39 -38.094 -38.094 0.000 (0)
FeCl+2 0.000e+00 0.000e+00 -40.949 -41.552 -0.603 (0)
Fe+3 0.000e+00 0.000e+00 -41.048 -41.976 -0.928 (0)
FeCO3 0.000e+00 0.000e+00 -41.254 -41.254 0.000 (0)
FeCl2+ 0.000e+00 0.000e+00 -41.787 -41.926 -0.138 (0)
FeCl4-2 0.000e+00 0.000e+00 -43.603 -44.206 -0.603 (0)
FeCl3 0.000e+00 0.000e+00 -43.955 -43.938 0.017 (0)
Fe(SO4)+ 0.000e+00 0.000e+00 -44.021 -44.159 -0.138 (0)
FeHCO3+ 0.000e+00 0.000e+00 -46.364 -46.503 -0.138 (0)
FeCl4- 0.000e+00 0.000e+00 -47.177 -47.315 -0.138 (0)
Fe(SO4)2- 0.000e+00 0.000e+00 -48.845 -48.983 -0.138 (0)
FeHSO4+ 0.000e+00 0.000e+00 -50.436 -50.575 -0.138 (0)
Fe(OH)2+ 0.000e+00 0.000e+00 -53.417 -53.555 -0.138 (0)
FeHSO4+2 0.000e+00 0.000e+00 -56.297 -56.900 -0.603 (0)
Fe2(OH)2+4 0.000e+00 0.000e+00 -58.272 -60.734 -2.462 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -75.948 -79.806 -3.857 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -40.313 -40.313 0.000 (0)
K 1.960e-01
K+ 1.903e-01 1.326e-01 -0.721 -0.878 -0.157 (0)
KOH 5.724e-03 5.724e-03 -2.242 -2.242 0.000 (0)
KSO4- 8.535e-07 6.209e-07 -6.069 -6.207 -0.138 (0)
Mg 6.964e-11
Mg(OH)+ 6.570e-11 4.780e-11 -10.182 -10.321 -0.138 (0)
Mg+2 3.155e-12 1.038e-12 -11.501 -11.984 -0.483 (0)
MgSiO3 7.767e-13 7.767e-13 -12.110 -12.110 0.000 (0)
Mg(SO4) 1.568e-16 1.568e-16 -15.805 -15.805 0.000 (0)
Mg(HSiO3)+ 1.116e-16 8.122e-17 -15.952 -16.090 -0.138 (0)
Mg(CO3) 3.135e-21 3.135e-21 -20.504 -20.504 0.000 (0)
Mg(HCO3)+ 6.739e-26 4.903e-26 -25.171 -25.310 -0.138 (0)
Na 2.757e-03
Na+ 2.592e-03 1.902e-03 -2.586 -2.721 -0.134 (0)
NaOH 1.653e-04 1.653e-04 -3.782 -3.782 0.000 (0)
Na(SO4)- 8.656e-09 6.297e-09 -8.063 -8.201 -0.138 (0)
NaCO3- 1.922e-13 1.398e-13 -12.716 -12.854 -0.138 (0)
NaHCO3 4.347e-18 4.347e-18 -17.362 -17.362 0.000 (0)
O(0) 1.195e-13
O2 5.975e-14 5.975e-14 -13.224 -13.224 0.000 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -133.743 -133.889 -0.146 (0)
S(2) 0.000e+00
S2O3-2 0.000e+00 0.000e+00 -148.390 -148.994 -0.603 (0)
S(4) 0.000e+00
SO3-2 0.000e+00 0.000e+00 -46.156 -46.746 -0.590 (0)
S(6) 3.396e-06
SO4-2 2.479e-06 6.734e-07 -5.606 -6.172 -0.566 (0)
KSO4- 8.535e-07 6.209e-07 -6.069 -6.207 -0.138 (0)
CaSO4 5.388e-08 5.388e-08 -7.269 -7.269 0.000 (0)
Na(SO4)- 8.656e-09 6.297e-09 -8.063 -8.201 -0.138 (0)
Mg(SO4) 1.568e-16 1.568e-16 -15.805 -15.805 0.000 (0)
HSO4- 4.017e-18 2.923e-18 -17.396 -17.534 -0.138 (0)
Al(SO4)+ 3.396e-34 2.470e-34 -33.469 -33.607 -0.138 (0)
Al(SO4)2- 2.391e-38 1.740e-38 -37.621 -37.760 -0.138 (0)
Fe(SO4) 8.045e-39 8.045e-39 -38.094 -38.094 0.000 (0)
Fe(SO4)+ 0.000e+00 0.000e+00 -44.021 -44.159 -0.138 (0)
Fe(SO4)2- 0.000e+00 0.000e+00 -48.845 -48.983 -0.138 (0)
FeHSO4+ 0.000e+00 0.000e+00 -50.436 -50.575 -0.138 (0)
HSO3- 0.000e+00 0.000e+00 -52.704 -52.843 -0.138 (0)
FeHSO4+2 0.000e+00 0.000e+00 -56.297 -56.900 -0.603 (0)
S-2 0.000e+00 0.000e+00 -138.995 -139.598 -0.603 (0)
H2S 0.000e+00 0.000e+00 -140.120 -140.120 0.000 (0)
Si 4.524e-05
CaSiO3 3.159e-05 3.159e-05 -4.500 -4.500 0.000 (0)
SiO3-2 6.448e-06 1.608e-06 -5.191 -5.794 -0.603 (0)
AlSiO5-3 3.874e-06 1.623e-07 -5.412 -6.790 -1.378 (0)
HSiO3- 3.309e-06 2.407e-06 -5.480 -5.618 -0.138 (0)
Ca(HSiO3)+ 2.150e-08 1.564e-08 -7.667 -7.806 -0.138 (0)
SiO2 9.815e-10 9.815e-10 -9.008 -9.008 0.000 (0)
MgSiO3 7.767e-13 7.767e-13 -12.110 -12.110 0.000 (0)
Mg(HSiO3)+ 1.116e-16 8.122e-17 -15.952 -16.090 -0.138 (0)
Si4O10-4 4.656e-18 1.605e-20 -17.332 -19.794 -2.462 (0)
AlHSiO3+2 9.502e-30 2.370e-30 -29.022 -29.625 -0.603 (0)
FeHSiO3+2 5.079e-38 1.267e-38 -37.294 -37.897 -0.603 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(293 K, 1 atm)
2-line_ferhyd -5.94 -24.25 -18.31 Fe(OH)3
4A -5.77 -26.55 -20.78 Na2(Al2Si2)O8(H2O)4.5
5CA 0.10 16.27 16.17 (CaO)1.25(SiO2)1(Al2O3)0.125(H2O)1.625
5CNA -2.09 21.56 23.65 (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375
6-line_ferhyd -5.53 -24.25 -18.72 Fe(OH)3
Akaganeite -3.20 -24.25 -21.05 FeOOH
AlOHam -0.86 -14.83 -13.97 Al(OH)3
AlOHmic -0.00 -14.83 -14.83 Al(OH)3
Amor-Sl -6.26 -9.02 -2.76 SiO2(H2O)2
ANA -17.39 -44.55 -27.16 Na2(Al2Si4)O12(H2O)2
Anh -5.25 -9.56 -4.31 CaSO4
Arg -6.55 -14.86 -8.31 CaCO3
Brc -2.59 14.59 17.18 Mg(OH)2
C12A7 -100.86 70.78 171.63 (CaO)12(Al2O3)7
C2AClH5 2.49 17.20 14.72 Ca2AlCl(OH)6(H2O)2
C2AH65 1.66 31.54 29.88 Ca2Al(OH)7(H2O)3
C2AH7.5 2.24 16.71 14.47 Ca2Al2(OH)10(H2O)2.5
C2S -1.80 37.38 39.18 (CaO)2SiO2
C3A -32.21 39.93 72.15 (CaO)3Al2O3
C3AFS0.84H4.32 -0.00 22.93 22.93 (AlFeO3)(Ca3O3(SiO2)0.84(H2O)4.32)
C3AH6 3.71 39.91 36.19 Ca3Al2O6(H2O)6
C3AS0.41H5.18 6.69 36.22 29.53 Ca3Al2O6(SiO2)0.41(H2O)5.18
C3AS0.84H4.32 6.01 32.35 26.34 AlCa3AlO6(SiO2)0.84(H2O)4.32
C3FH6 -9.49 21.07 30.56 Ca3Fe2O6(H2O)6
C3FS0.84H4.32 -7.21 13.51 20.72 (FeFeO3)(Ca3O3(SiO2)0.84(H2O)4.32)
C3FS1.34H3.32 -7.87 9.01 16.88 Ca3Fe2O6(SiO2)1.34(H2O)3.32
C3S -14.02 60.57 74.59 (CaO)3SiO2
C4AClH10 4.97 34.41 29.43 Ca4Al2Cl2(OH)12(H2O)4
C4AF -37.02 14.64 51.66 (CaO)4(Al2O3)(Fe2O3)
C4AH11 1.49 63.08 61.60 Ca4Al2(OH)14(H2O)4
C4AH13 3.31 63.07 59.76 Ca4Al2(OH)14(H2O)6
C4AH19 3.61 63.05 59.44 Ca4Al2(OH)14(H2O)12
C4AsClH12 4.26 32.36 28.10 Ca4Al2Cl(SO4)0.5(OH)12(H2O)6
C4FeCl2H10 -12.71 15.57 28.28 Ca4Fe2Cl2(OH)12(H2O)4
C4FH13 -9.62 44.23 53.85 Ca4Fe2(OH)14(H2O)6
CA1 -6.35 -6.46 -0.11 CaOAl2O3
CA2 -5.90 -36.10 -30.20 CaO(Al2O3)2
CAH10 1.20 -6.49 -7.70 CaOAl2O3(H2O)10
Cal -6.41 -14.86 -8.45 CaCO3
CH4(g) -145.11 -186.93 -41.81 CH4
CHA(Ca) -10.68 -42.51 -31.84 Ca(Al2Si4)O12(H2O)6
CHA(K) -8.04 -40.87 -32.83 K2(Al2Si4O12)(H2O)4
CHA(Na) -12.04 -44.57 -32.53 Na2(Al2Si4)O12(H2O)6
chabazite -16.37 -42.51 -26.14 Ca(Al2Si4)O12(H2O)6
CLI(Ca) -24.09 -48.05 -23.96 Ca0.52(Al1.04Si4.96)O12(H2O)3.1
CLI(K) -20.08 -47.40 -27.31 K1.01(Al1.01Si4.99O12)(H2O)2.3
CO2(g) -19.89 -38.05 -18.16 CO2
CSH3T-T2C 0.13 25.77 25.64 ((CaO)0.75(SiO2)0.5(H2O)1.25)2
CSH3T-T5C -0.65 17.72 18.37 ((CaO)1(SiO2)1(H2O)2)1.25
CSH3T-TobH -2.99 9.67 12.66 (CaO)1(SiO2)1.5(H2O)2.5
CSHQ-JenD -0.40 28.77 29.18 (CaO)1.5(SiO2)0.6667(H2O)2.5
CSHQ-JenH -0.59 21.91 22.50 (CaO)1.3333(SiO2)1(H2O)2.1667
CSHQ-TobD -0.53 13.32 13.85 ((CaO)1.25(SiO2)1(H2O)2.75)0.6667
CSHQ-TobH -1.92 6.45 8.37 (CaO)0.6667(SiO2)1(H2O)1.5
Dis-Dol -21.90 -38.32 -16.42 CaMg(CO3)2
ECSH1-KSH -1.14 4.40 5.54 ((KOH)2.5SiO2H2O)0.2
ECSH1-NaSH -1.98 3.48 5.46 ((NaOH)2.5SiO2H2O)0.2
ECSH1-SH -6.37 -9.01 -2.64 (SiO2H2O)1
ECSH1-TobCa -0.84 10.31 11.15 ((Ca(OH)2)0.8333SiO2H2O)1
ECSH2-JenCa -0.05 17.78 17.84 ((Ca(OH)2)1.6667SiO2H2O)0.6
ECSH2-KSH -1.65 4.40 6.05 ((KOH)2.5SiO2H2O)0.2
ECSH2-NaSH -2.49 3.48 5.97 ((NaOH)2.5SiO2H2O)0.2
ECSH2-TobCa -0.84 10.31 11.15 ((Ca(OH)2)0.8333SiO2H2O)1
ettringite -0.09 11.14 11.23 ((H2O)2)Ca6Al2(SO4)3(OH)12(H2O)24
ettringite03_ss -0.03 3.71 3.74 (SO4)Ca2Al0.6666667(OH)4(H2O)8.6666667
ettringite05 -0.05 5.57 5.61 Ca3Al(SO4)1.5(OH)6(H2O)13
ettringite13 -29.55 11.21 40.76 Ca6Al2(SO4)3(OH)12(H2O)7
Ettringite13_des -29.55 11.21 40.76 Ca6Al2(SO4)3(OH)12(H2O)7
ettringite30 -0.72 11.14 11.87 Ca6Al2(SO4)3(OH)12(H2O)24
ettringite9 -37.77 11.22 49.00 Ca6Al2(SO4)3(OH)12(H2O)3
Ettringite9_des -37.77 11.22 49.00 Ca6Al2(SO4)3(OH)12(H2O)3
FAU-X(K) -4.24 -27.17 -22.93 K2.03(Al2.03Si2.47O9)(H2O)6.04
FAU-X(Na) -8.76 -31.06 -22.30 Na2(Al2Si2.5)O9(H2O)6.2
FAU-Y(K) -6.73 -39.70 -32.97 K2.18(Al2.18Si3.82O12)(H2O)7.72
FAU-Y(Na) -14.53 -44.58 -30.04 Na2(Al2Si4)O12(H2O)8
Fe -61.09 -80.07 -18.97 Fe
Fe(OH)3(am) -7.12 -24.25 -17.13 Fe(OH)3
Fe(OH)3(mic) -5.12 -24.25 -19.13 Fe(OH)3
Fe-ettringite -19.74 -7.70 12.04 Ca6Fe2(SO4)3(OH)12(H2O)26
Fe-ettringite05 -9.87 -3.85 6.02 Ca3Fe(SO4)1.5(OH)6(H2O)13
Fe-hemicarbonate -15.12 25.22 40.34 Ca3O3Fe2O3(CaCO3)0.5(CaO2H2)0.5(H2O)9.5
Fe-monosulph05 -6.94 5.74 12.69 Ca2FeS0.5O5(H2O)6
Fe-monosulphate -13.88 11.49 25.37 Ca4Fe2SO10(H2O)12
FeCO3(pr) -35.17 -80.90 -45.73 FeCO3
Femonocarbonate -15.98 6.19 22.17 Ca4O4Fe2O3CO2(H2O)12
FeOOHmic -4.45 -24.25 -19.80 FeOOH
Feroxyhie -4.69 -24.25 -19.56 FeOOH
Gbs 0.52 -14.83 -15.35 Al(OH)3
GIS-LS-P(Ca) -0.77 -24.49 -23.71 Ca(Al2Si2)O8(H2O)4.5
GIS-LS-P(Na) -6.58 -26.54 -19.96 Na2(Al2Si2)O8(H2O)3.8
GIS-LSP(K) -2.91 -22.85 -19.94 K2(Al2Si2O8)(H2O)2
GIS-P1(K) -3.46 -25.03 -21.56 K1.67(Al1.67Si2.33O8)(H2O)1.9
Goethite -1.27 -24.25 -22.97 FeOOH
Gp -4.99 -9.56 -4.58 CaSO4(H2O)2
Gr -79.78 -112.49 -32.71 C
Green_rust -71.51 -165.62 -94.11 Fe3Fe(OH)8Cl(H2O)2
H2(g) -37.22 -37.22 -0.00 H2
H2O(g) -1.62 -0.00 1.62 H2O
H2S(g) -139.21 -181.62 -42.41 H2S
Hematite -5.74 -48.49 -42.75 Fe2O3
hemicarbonat10.5 0.66 44.06 43.40 (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)10
hemicarbonate 2.47 44.05 41.58 (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)11.5
hemicarbonate9 -2.44 44.06 46.50 (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)8.5
hemihydrate -6.04 -9.56 -3.52 CaSO4(H2O)0.5
HEU(Ca)-1 -27.71 -68.72 -41.01 Ca1.07(Al2.14Si6.86)O18(H2O)4.4
HEU(Ca)-2 -28.82 -68.72 -39.90 Ca1.07(Al2.14Si6.86)O18(H2O)4.5
HEU(K) -20.37 -66.45 -46.08 K2.22(Al2.22Si6.78O18)(H2O)4.7
hydrotalcite 0.00 28.69 28.69 Mg4Al2O7(H2O)10
INFCA -1.25 7.86 9.10 (CaO)1(SiO2)1.1875(Al2O3)0.15625(H2O)1.65625
INFCN -2.77 16.28 19.05 (CaO)1(SiO2)1.5(Na2O)0.3125(H2O)1.1875
INFCNA -2.41 15.12 17.53 (CaO)1(SiO2)1.1875(Al2O3)0.15625(Na2O)0.34375(H2O)1.3125
Jennite -0.12 29.64 29.76 (SiO2)1(CaO)1.666667(H2O)2.1
K2O -60.55 24.82 85.37 K2O
K2SO4 -6.06 -7.93 -1.86 K2SO4
Kln -8.79 -47.67 -38.88 Al2Si2O5(OH)4
KSiOH -1.41 4.40 5.81 ((KOH)2.5SiO2H2O)0.2
Lepidocrocite -4.35 -24.25 -19.90 FeOOH
LEU -12.83 -40.86 -28.03 K2(Al2Si4O12)
Lim -9.97 23.19 33.17 CaO
LTA(K) -1.92 -22.85 -20.93 K2(Al2Si2O8)(H2O)3.3
LTA(Na) -8.20 -26.64 -18.45 Na1.98Al1.98Si2.02O8(H2O)5.31
M075SH -9.84 -38.64 -28.80 Mg1.5Si2O5.5(H2O)2.5
M15SH -6.08 -29.63 -23.55 Mg1.5SiO3.5(H2O)2.5
M4A-OH-LDH -6.43 28.69 35.12 Mg4Al2(OH)14(H2O)3
M6A-OH-LDH -11.61 57.87 69.48 Mg6Al2(OH)18(H2O)3
M8A-OH-LDH -16.80 87.05 103.85 Mg8Al2(OH)22(H2O)3
Mag -22.45 -91.34 -68.89 FeFe2O4
Maghemite -7.84 -48.49 -40.65 Fe2O3
Magnetite -19.53 -88.25 -68.72 Fe3O4
Melanterite -38.11 -75.63 -37.52 FeSO4(H2O)7
Mg2AlC0.5OH -10.89 -4.68 6.21 Mg2Al(OH)6(CO3)0.5(H2O)2
Mg2FeC0.5OH -20.16 -14.10 6.06 Mg2Fe(OH)6(CO3)0.5(H2O)2
Mg3AlC0.5OH -13.45 9.91 23.36 Mg3Al(OH)8(CO3)0.5(H2O)2.5
Mg3FeC0.5OH -22.45 0.49 22.94 Mg3Fe(OH)8(CO3)0.5(H2O)2.5
Mgs -15.25 -23.46 -8.21 MgCO3
Mirabilite -10.18 -11.65 -1.47 Na2SO4(H2O)10
monocarbonate -0.00 25.03 25.03 Ca4Al2CO9(H2O)11
monocarbonate05 0.00 12.51 12.51 Ca2AlC0.5O4.5(H2O)5.5
monocarbonate9 -4.17 25.04 29.21 Ca4Al2CO9(H2O)9
monosulphate10_5 1.62 30.33 28.71 Ca4Al2SO10(H2O)10.5
monosulphate12 3.01 30.33 27.31 Ca4Al2SO10(H2O)12
monosulphate1205 1.51 15.16 13.66 Ca2AlS0.5O5(H2O)6
monosulphate14 3.00 30.32 27.32 Ca4Al2SO10(H2O)14
monosulphate16 3.02 30.31 27.29 Ca4Al2SO10(H2O)16
monosulphate9 -0.50 30.34 30.84 Ca4Al2SO10(H2O)9
MOR(Ca) -28.12 -50.13 -22.01 Ca0.34(Al0.68Si5.32)O12(H2O)2.9
MOR(K) -27.32 -49.77 -22.45 K0.65(Al0.65Si5.35O12)(H2O)2.3
MOR(Na) -27.72 -50.64 -22.92 Na0.72(Al0.72Si5.28)O12(H2O)2.71
Na2O -47.35 21.14 68.49 Na2O
Na2SO4 -11.32 -11.61 -0.29 Na2SO4
NaSiOH -2.22 3.48 5.71 ((NaOH)2.5SiO2H2O)0.2
NAT -8.52 -35.54 -27.02 Na2(Al2Si3)O10(H2O)2
NAT(K) -5.07 -31.86 -26.79 K2(Al2Si3O10)(H2O)2
natrolite -4.86 -35.54 -30.68 Na2(Al2Si3)O10(H2O)2
O2(g) -10.38 74.43 84.81 O2
Ord-Dol -21.33 -38.32 -16.99 CaMg(CO3)2
PHI(K) -12.13 -55.60 -43.47 K2.5(Al2.5Si5.5O16)(H2O)5
PHI(Na) -20.20 -60.20 -40.01 Na2.5(Al2.5Si5.5)O16(H2O)5
PHI(NaK) -17.82 -58.36 -40.54 Na1.5K(Al2.5Si5.5)O16(H2O)5
Portlandite -0.00 23.19 23.19 Ca(OH)2
Py -246.03 -368.87 -122.84 FeSS
Qtz -5.20 -9.01 -3.81 SiO2
SCO -8.60 -33.49 -24.89 Ca(Al2Si3)O10(H2O)3
Sd -34.78 -80.90 -46.13 FeCO3
SOD(Cl) -16.71 -87.13 -70.41 Na8(Al6Si6)O24Cl2
SOD(OH) -20.74 -86.80 -66.06 Na8(Al6Si6)O24(OH)2(H2O)2
STI(Ca) -27.25 -68.27 -41.01 Ca1.11(Al2.22Si6.78)O18(H2O)6.8
STI(K) -20.48 -66.58 -46.10 K2.20(Al2.20Si6.80O18)(H2O)4.8
straetlingite 3.47 7.70 4.23 Ca2Al2SiO7(H2O)8
straetlingite5_5 0.37 7.71 7.33 Ca2Al2SiO7(H2O)5.5
straetlingite7 2.75 7.70 4.95 Ca2Al2SiO7(H2O)7
Sulfur -107.92 -144.40 -36.48 S
syngenite -10.23 -17.49 -7.26 K2Ca(SO4)2H2O
T2C-CNASHss -0.17 25.77 25.94 (CaO)1.5(SiO2)1(H2O)2.5
T5C-CNASHss -0.97 17.72 18.69 (CaO)1.25(SiO2)1.25(H2O)2.5
Tetra-NAT(K) -6.16 -31.86 -25.69 K2(Al2Si3O10)(H2O)2
thaumasite -9.30 -10.29 -0.99 (CaSiO3)(CaSO4)(CaCO3)(H2O)15
Thenardite -11.28 -11.61 -0.33 Na2SO4
Tob-I -2.31 24.75 27.06 (SiO2)2.4(CaO)2(H2O)3.2
Tob-II -0.96 10.31 11.28 (SiO2)1(CaO)0.833333(H2O)1.333333
TobH-CNASHss -3.26 9.67 12.93 (CaO)1(SiO2)1.5(H2O)2.5
tricarboalu03 -4.83 -1.59 3.23 (CO3)Ca2Al0.6666667(OH)4(H2O)8.6666667
Tro -149.43 -224.47 -75.04 FeS
White_rust -20.94 -42.86 -21.92 Fe(OH)2
zeoliteP_Ca -4.28 -24.49 -20.20 Ca(Al2Si2)O8(H2O)4.5
zeoliteX -10.59 -31.06 -20.47 Na2(Al2Si2.5)O9(H2O)6.2
zeoliteY -19.11 -44.58 -25.47 Na2(Al2Si4)O12(H2O)8
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
--- End code ---
Thank you very much for your guidance.
Best regards,
S. Sharmilan
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