Processes > Dissolution and precipitation

Saturation Index

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dat:
Hi,

I am finding the saturation index of minerals with the interaction of CO2 and brine.
Initially, I am going to equilibrate my minerals with brine and the CO2 will then inject.

But the issue is I am not getting the values in the paper, in their model and experiment.

The main issue I identified is in my llnl database mineral Chlorite and Montmorillonite is not there. But they have considered that for the model.

And also I hereby attach my code. Could you please if this is ok? Really appreciate the support.


--- Code: ---RATES
Quartz
   -start
    10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
    20 si_qtz = SI("Quartz")
    30 if (M <= 0 and si_qtz < 0) then goto 200             
    40 SA = PARM(1) * M             
    50 if (M = 0 and si_qtz > 0) then SA = 1e-05  #nucleation
    60 k_acid = 0                 
    70 k_neut = (1e-14)*EXP(-87.7e+03/8.314*(1.0/TK-1.0/298.15))
    80 k_base = 0
    90 k_rateconst = k_acid + k_neut + k_base
    100 r = k_rateconst * SA * (1-(si_qtz))
    190 moles = r * TIME
    200 SAVE moles
     -end
Anorthite
   -start
   10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
   20 si_anort = SI("Anorthite")
   30 if (M <= 0 and si_anort < 0) then goto 200             
   40 SA = PARM(1) * M             
   50 if (M = 0 and si_anort > 0) then SA = 1e-05  #nucleation
   60 k_acid = (1e-08)*EXP(-16.60e+03/8.314*(1.0/TK-1.0/298.15))                 
   70 k_neut = 10^(-9.82)*EXP(-31.50e+03/8.314*(1.0/TK-1.0/298.15))*0
   80 k_base = 0
   90 k_rateconst = k_acid + k_neut + k_base
   100 r = k_rateconst * SA * (1-(si_anort))*ACT("H+")^(1.411)
   190 moles = r * TIME
   200 SAVE moles
   -end
Albite
    -start
    10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
    20 si_alb = SI("Albite")
    30 if (M <= 0 and si_alb < 0) then goto 200             
    40 SA = PARM(1) * M             
    50 if (M = 0 and si_alb > 0) then SA = 1e-05  #nucleation
    60 k_acid = (1e-12)*EXP(-65.00e+03/8.314*(1.0/TK-1.0/298.15))                 
    70 k_neut = 0
    80 k_base = 0
    90 k_rateconst = k_acid + k_neut + k_base
    100 r = k_rateconst * SA * (1-(si_alb))*(ACT("H+")^(0.5))
    190 moles = r * TIME
    200 SAVE moles
    -end

Calcite
    -start
    10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
    20 si_calc = SI("Calcite")
    30 if (M <= 0 and si_calc < 0) then goto 200             
    40 SA = PARM(1) * M             
    50 if (M = 0 and si_calc > 0) then SA = 1e-05  #nucleation
    60 k_acid = 10^(-0.30)*EXP(-14.40e+03/8.314*(1.0/TK-1.0/298.15))               
    70 k_neut = 0
    80 k_carb = 0
    90 k_rateconst = k_acid + k_neut + k_carb
    100 r = k_rateconst * SA * (1-(si_calc))*ACT("H+")^(0.5)
    190 moles = r * TIME
    200 SAVE moles
    -end
Illite
    -start
    10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
    20 si_ill = SI("Illite")
    30 if (M <= 0 and si_ill < 0) then goto 200           
    40 SA = PARM(1) * M             
    50 if (M = 0 and si_ill > 0) then SA = 1e-05  #nucleation
    60 k_acid = (3.98e-13)*EXP(-46.00e+03/8.314*(1.0/TK-1.0/373.15))                 
    70 k_neut = 0
    80 k_base = 0
    90 k_rateconst = k_acid + k_neut + k_base
    100 r = k_rateconst * SA * (1-(si_ill))*ACT("H+")^(0.1)
    190 moles = r * TIME
    200 SAVE moles
    -end

Clinochlore-14A
   -start
   10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
   20 si_chlo = SI("Clinochlore-14A ")
   30 if (M <= 0 and si_chlo < 0) then goto 200             
   40 SA = PARM(1)*M             
   50 if (M = 0 and si_chlo > 0) then SA = 1e-05  #nucleation
   60 k_acid = 0
   70 k_neut = (7.76e-12)*EXP(-88e+03/8.314*(1.0/TK-1.0/298.15))
   80 k_base = 0
   90 k_rateconst = k_acid + k_neut + k_base
   100 r = k_rateconst * SA * (1-(si_chlo))*ACT("H+")^0.5
   190 moles = r * TIME
   200 SAVE moles
-end
K-feldspar
   -start
   10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
   20 si_felds = SI("K-feldspar")
   30 if (M <= 0 and si_felds < 0) then goto 200             
   40 SA = PARM(1)*M             
   50 if (M = 0 and si_felds > 0) then SA = 1e-05  #nucleation
   60 k_acid = 0
   70 k_neut = (8.71e-11)*EXP(-51.7e+03/8.314*(1.0/TK-1.0/298.15))
   80 k_base = 0
   90 k_rateconst = k_acid + k_neut + k_base
   100 r = k_rateconst * SA * (1-(si_felds))*ACT("H+")^0.5
   190 moles = r * TIME
   200 SAVE moles
   -end
Kaolinite
   -start
   10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
   20 si_kao = SI("Kaolinite")
   30 if (M <= 0 and si_kao < 0) then goto 200             
   40 SA = PARM(1)*M             
   50 if (M = 0 and si_kao > 0) then SA = 1e-05  #nucleation
   60 k_acid = 0
   70 k_neut = (4.9e-12)*EXP(-65.9e+03/8.314*(1.0/TK-1.0/298.15))
   80 k_base = 0
   90 k_rateconst = k_acid + k_neut + k_base
   100 r = k_rateconst * SA * (1-(si_kao))*ACT("H+")^0.2
   190 moles = r * TIME
   200 SAVE moles
   -end
Pyrite
   -start
   10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
   20 si_py = SI("Pyrite")
   30 if (M <= 0 and si_py < 0) then goto 200             
   40 SA = PARM(1)*M             
   50 if (M = 0 and si_py > 0) then SA = 1e-05  #nucleation
   60 k_acid = 0
   70 k_neut = (4.0e-11)*EXP(-62.76e+03/8.314*(1.0/TK-1.0/298.15))
   80 k_base = 0
   90 k_rateconst = k_acid + k_neut + k_base
   100 r = k_rateconst * SA * (1-(si_py))*ACT("H+")^0.5
   190 moles = r * TIME
   200 SAVE moles
-end
Goethite
   -start
   10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
   20 si_goe = SI("Goethite")
   30 if (M <= 0 and si_goe < 0) then goto 200             
   40 SA = PARM(1)*M             
   50 if (M = 0 and si_goe > 0) then SA = 1e-05  #nucleation
   60 k_acid = 0
   70 k_neut = (1.15e-13)*EXP(-86e+03/8.314*(1.0/TK-1.0/298.15))
   80 k_base = 0
   90 k_rateconst = k_acid + k_neut + k_base
   100 r = k_rateconst * SA * (1-(si_goe))*ACT("H+")^0.5
   190 moles = r * TIME
   200 SAVE moles
-end

SOLUTION 1
    temp      40
    pH        4.41
    pe        2
    redox     pe
    units     ppm
    density   2.1 calc
    Cl        27335
    Na        17710
    -water    1 # kg

EQUILIBRIUM_PHASES 1
    Albite    0 0.18
    Anorthite 0 0.17
    Goethite  0 0.54
    Illite    0 0.47
    K-Feldspar 0 0.26
    Kaolinite 0 0.19
    Pyrite    0 0.07
    Quartz    0 4.26

SAVE SOLUTION 1
SAVE Equilibrium_Phases 1
END     

USE SOLUTION 1
USE EQUILIBRIUM_PHASES 1

GAS_PHASE 1
    -fixed_pressure
    -pressure 100
    -volume 1
    -temperature 40
    CO2(g)    100

INCREMENTAL_REACTIONS True


KINETICS 1
Quartz
    -formula  SiO2  1
    -m        4.26
    -m0       4.26
    -parms    2.16
    -tol      1e-08
Albite
    -formula  NaAlSi3O8  1
    -m        0.18
    -m0       0.18
    -parms    9.5469
    -tol      1e-08
Anorthite
    -formula  CaAl2(SiO4)2  1
    -m        0.17
    -m0       0.17
    -parms    9.6188
    -tol      1e-08
Illite
    -formula  K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2  1
    -m        0.47
    -m0       0.47
    -parms    179.5235
    -tol      1e-08
K-feldspar
    -formula  K-feldspar  1
    -m        0.26
    -m0       0.26
    -parms    10.37
    -tol      1e-08
Pyrite
    -formula  FeS2  1
    -m        0.07
    -m0       0.07
    -parms    4.32
    -tol      1e-08
Goethite
    -formula  FeOOH  1
    -m        0.54
    -m0       0.54
    -parms    1.958
    -tol      1e-08
Kaolinite
    -formula  Al2Si2O5(OH)4  1
    -m        0.19
    -m0       0.19
    -parms    298.377
    -tol      1e-08

-steps       14 35 63 126 259 day
-step_divide 1
-runge_kutta 3
-bad_step_max 500


--- End code ---

dlparkhurst:
The databases distributed with PHREEQC have various formulations for chlorite (14A and 7A, referring to the layer spacing) and montmorillionite (Ca-Montmorillonite, Belle Fourche, Aberdeen and others. Look at phreeqc.dat, wateq4f.dat, sit.dat, and minteq.dat. Hopefully, the paper gives the formula and log Ks fro the mineral compositions that they used. If so, you can define them with PHASES in your input file.

I resist "checking" your script. I do not know your conceptual model so you will have to examine the output and decide if it fits your expectations.

dat:
Hi,

Thank you. I tried adding the new phases.


--- Code: ---SOLUTION_MASTER_SPECIES

Si H4SiO4 0 SiO2 28.0843

SOLUTION_SPECIES
H4SiO4 = H4SiO4
-dw 1.10e-9
-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1

PHASES
Chlorite(14A)
Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
-log_k 68.38
-delta_h -151.494 kcal

Montmorillonite-BCCa
Ca0.17Mg0.34Al1.66Si4O10(OH)2     = 0.170Ca+2     + 0.340Mg+2     + 1.660Al+3     - 6.000H+     + 4.000H4(SiO4)     - 4.000H2O
     log_k     4.200     
     delta_h -156.000    #kJ/mol   
END

RATES
Quartz
   -start
    10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
    20 si_qtz = SI("Quartz")
    30 if (M <= 0 and si_qtz < 0) then goto 200             
    40 SA = PARM(1) * M             
    50 if (M = 0 and si_qtz > 0) then SA = 1e-05  #nucleation
    60 k_acid = 0                 
    70 k_neut = (1e-14)*EXP(-87.7e+03/8.314*(1.0/TK-1.0/298.15))
    80 k_base = 0
    90 k_rateconst = k_acid + k_neut + k_base
    100 r = k_rateconst * SA * (1-(si_qtz))
    190 moles = r * TIME
    200 SAVE moles
     -end
Anorthite
   -start
   10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
   20 si_anort = SI("Anorthite")
   30 if (M <= 0 and si_anort < 0) then goto 200             
   40 SA = PARM(1) * M             
   50 if (M = 0 and si_anort > 0) then SA = 1e-05  #nucleation
   60 k_acid = (1e-08)*EXP(-16.60e+03/8.314*(1.0/TK-1.0/298.15))                 
   70 k_neut = 10^(-9.82)*EXP(-31.50e+03/8.314*(1.0/TK-1.0/298.15))*0
   80 k_base = 0
   90 k_rateconst = k_acid + k_neut + k_base
   100 r = k_rateconst * SA * (1-(si_anort))*ACT("H+")^(1.411)
   190 moles = r * TIME
   200 SAVE moles
   -end
Albite
    -start
    10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
    20 si_alb = SI("Albite")
    30 if (M <= 0 and si_alb < 0) then goto 200             
    40 SA = PARM(1) * M             
    50 if (M = 0 and si_alb > 0) then SA = 1e-05  #nucleation
    60 k_acid = (1e-12)*EXP(-65.00e+03/8.314*(1.0/TK-1.0/298.15))                 
    70 k_neut = 0
    80 k_base = 0
    90 k_rateconst = k_acid + k_neut + k_base
    100 r = k_rateconst * SA * (1-(si_alb))*(ACT("H+")^(0.5))
    190 moles = r * TIME
    200 SAVE moles
    -end

Calcite
    -start
    10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
    20 si_calc = SI("Calcite")
    30 if (M <= 0 and si_calc < 0) then goto 200             
    40 SA = PARM(1) * M             
    50 if (M = 0 and si_calc > 0) then SA = 1e-05  #nucleation
    60 k_acid = 10^(-0.30)*EXP(-14.40e+03/8.314*(1.0/TK-1.0/298.15))               
    70 k_neut = 0
    80 k_carb = 0
    90 k_rateconst = k_acid + k_neut + k_carb
    100 r = k_rateconst * SA * (1-(si_calc))*ACT("H+")^(0.5)
    190 moles = r * TIME
    200 SAVE moles
    -end
Illite
    -start
    10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
    20 si_ill = SI("Illite")
    30 if (M <= 0 and si_ill < 0) then goto 200           
    40 SA = PARM(1) * M             
    50 if (M = 0 and si_ill > 0) then SA = 1e-05  #nucleation
    60 k_acid = (3.98e-13)*EXP(-46.00e+03/8.314*(1.0/TK-1.0/373.15))                 
    70 k_neut = 0
    80 k_base = 0
    90 k_rateconst = k_acid + k_neut + k_base
    100 r = k_rateconst * SA * (1-(si_ill))*ACT("H+")^(0.1)
    190 moles = r * TIME
    200 SAVE moles
    -end

Chlorite(14A)
   -start
   10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
   20 si_chlo = SI("Chlorite(14A)")
   30 if (M <= 0 and si_chlo < 0) then goto 200             
   40 SA = PARM(1)*M             
   50 if (M = 0 and si_chlo > 0) then SA = 1e-05  #nucleation
   60 k_acid = 0
   70 k_neut = (7.76e-12)*EXP(-88e+03/8.314*(1.0/TK-1.0/298.15))
   80 k_base = 0
   90 k_rateconst = k_acid + k_neut + k_base
   100 r = k_rateconst * SA * (1-(si_chlo))*ACT("H+")^0.5
   190 moles = r * TIME
   200 SAVE moles
-end
K-feldspar
   -start
   10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
   20 si_felds = SI("K-feldspar")
   30 if (M <= 0 and si_felds < 0) then goto 200             
   40 SA = PARM(1)*M             
   50 if (M = 0 and si_felds > 0) then SA = 1e-05  #nucleation
   60 k_acid = 0
   70 k_neut = (8.71e-11)*EXP(-51.7e+03/8.314*(1.0/TK-1.0/298.15))
   80 k_base = 0
   90 k_rateconst = k_acid + k_neut + k_base
   100 r = k_rateconst * SA * (1-(si_felds))*ACT("H+")^0.5
   190 moles = r * TIME
   200 SAVE moles
   -end
Kaolinite
   -start
   10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
   20 si_kao = SI("Kaolinite")
   30 if (M <= 0 and si_kao < 0) then goto 200             
   40 SA = PARM(1)*M             
   50 if (M = 0 and si_kao > 0) then SA = 1e-05  #nucleation
   60 k_acid = 0
   70 k_neut = (4.9e-12)*EXP(-65.9e+03/8.314*(1.0/TK-1.0/298.15))
   80 k_base = 0
   90 k_rateconst = k_acid + k_neut + k_base
   100 r = k_rateconst * SA * (1-(si_kao))*ACT("H+")^0.2
   190 moles = r * TIME
   200 SAVE moles
   -end
Pyrite
   -start
   10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
   20 si_py = SI("Pyrite")
   30 if (M <= 0 and si_py < 0) then goto 200             
   40 SA = PARM(1)*M             
   50 if (M = 0 and si_py > 0) then SA = 1e-05  #nucleation
   60 k_acid = 0
   70 k_neut = (4.0e-11)*EXP(-62.76e+03/8.314*(1.0/TK-1.0/298.15))
   80 k_base = 0
   90 k_rateconst = k_acid + k_neut + k_base
   100 r = k_rateconst * SA * (1-(si_py))*ACT("H+")^0.5
   190 moles = r * TIME
   200 SAVE moles
-end
Goethite
   -start
   10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
   20 si_goe = SI("Goethite")
   30 if (M <= 0 and si_goe < 0) then goto 200             
   40 SA = PARM(1)*M             
   50 if (M = 0 and si_goe > 0) then SA = 1e-05  #nucleation
   60 k_acid = 0
   70 k_neut = (1.15e-13)*EXP(-86e+03/8.314*(1.0/TK-1.0/298.15))
   80 k_base = 0
   90 k_rateconst = k_acid + k_neut + k_base
   100 r = k_rateconst * SA * (1-(si_goe))*ACT("H+")^0.5
   190 moles = r * TIME
   200 SAVE moles
-end
Montmorillonite-BCCa
-start
   10 REM PARM(1) = MSA (Molar surface area) [m^2/mol]
   20 si_mont = SI("Montmorillonite-BCCa")
   30 if (M <= 0 and si_mont < 0) then goto 200             
   40 SA = PARM(1)*M             
   50 if (M = 0 and si_mont > 0) then SA = 1e-05  #nucleation
   60 k_acid = 0
   70 k_neut = (1.7e-13)*EXP(-35e+03/8.314*(1.0/TK-1.0/298.15))
   80 k_base = 0
   90 k_rateconst = k_acid + k_neut + k_base
   100 r = k_rateconst * SA * (1-(si_mont))*ACT("H+")^0.5
   190 moles = r * TIME
   200 SAVE moles
-end



SOLUTION 1
    temp      40
    pH        4.41
    pe        2
    redox     pe
    units     ppm
    density   2.1 calc
    Cl        27335
    Na        17710
    -water    1 # kg

EQUILIBRIUM_PHASES 1
    Albite    0 0.18
    Anorthite 0 0.17
    Goethite  0 0.54
    Illite    0 0.47
    K-Feldspar 0 0.26
    Kaolinite 0 0.19
    Pyrite    0 0.07
    Quartz    0 4.26

SAVE SOLUTION 1
SAVE Equilibrium_Phases 1
END     

USE SOLUTION 1
USE EQUILIBRIUM_PHASES 1

GAS_PHASE 1
    -fixed_pressure
    -pressure 100
    -volume 1
    -temperature 40
    CO2(g)    100

INCREMENTAL_REACTIONS True


KINETICS 1
Quartz
    -formula  SiO2  1
    -m        4.26
    -m0       4.26
    -parms    2.16
    -tol      1e-08
Albite
    -formula  NaAlSi3O8  1
    -m        0.18
    -m0       0.18
    -parms    9.5469
    -tol      1e-08
Anorthite
    -formula  CaAl2(SiO4)2  1
    -m        0.17
    -m0       0.17
    -parms    9.6188
    -tol      1e-08
Illite
    -formula  K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2  1
    -m        0.47
    -m0       0.47
    -parms    179.5235
    -tol      1e-08
K-feldspar
    -formula  K-feldspar  1
    -m        0.26
    -m0       0.26
    -parms    10.37
    -tol      1e-08
Pyrite
    -formula  FeS2  1
    -m        0.07
    -m0       0.07
    -parms    4.32
    -tol      1e-08
Goethite
    -formula  FeOOH  1
    -m        0.54
    -m0       0.54
    -parms    1.958
    -tol      1e-08
Kaolinite
    -formula  Al2Si2O5(OH)4  1
    -m        0.19
    -m0       0.19
    -parms    298.377
    -tol      1e-08
Chlorite(14A)
    -formula  Mg5Al2Si3O10(OH)8  1
    -m        1
    -m0       1
    -parms    1
    -tol      1e-08
Montmorillonite-BCCa
    -formula  Ca0.17Mg0.34Al1.66Si4O10(OH)2  1
    -m        1
    -m0       1
    -parms    1
    -tol      1e-08
-steps       1209600 3024000 5443200 10886400 22377600
-step_divide 1
-runge_kutta 3
-bad_step_max 500


--- End code ---

But I am getting some errors. Could you please assist me with this?


--- Code: ---Reading data base.
------------------

LLNL_AQUEOUS_MODEL_PARAMETERS
NAMED_EXPRESSIONS
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------

DATABASE C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\llnl.dat
SOLUTION_MASTER_SPECIES
Si H4SiO4 0 SiO2 28.0843
SOLUTION_SPECIES
H4SiO4 = H4SiO4
dw 1.10e-9
vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
END
ERROR: Could not reduce equation to secondary master species, H2SiO4-2.
ERROR: Non-master species in secondary reaction, H2SiO4-2.
ERROR: Could not reduce equation to secondary master species, H4(H2SiO4)4-4.
ERROR: Non-master species in secondary reaction, H4(H2SiO4)4-4.
ERROR: Could not reduce equation to secondary master species, H6(H2SiO4)4-2.
ERROR: Non-master species in secondary reaction, H6(H2SiO4)4-2.
ERROR: Could not reduce equation to secondary master species, HSiO3-.
ERROR: Non-master species in secondary reaction, HSiO3-.
ERROR: Could not reduce equation to secondary master species, NaHSiO3.
ERROR: Non-master species in secondary reaction, NaHSiO3.
ERROR: Could not reduce equation to secondary master species, SiF6-2.
ERROR: Non-master species in secondary reaction, SiF6-2.
ERROR: Could not reduce equation to secondary master species, SiO2.
ERROR: Non-master species in secondary reaction, SiO2.
ERROR: Could not reduce equation to secondary master species, Afwillite.
ERROR: Could not reduce equation to secondary master species, Akermanite.
ERROR: Could not reduce equation to secondary master species, Alamosite.
ERROR: Could not reduce equation to secondary master species, Albite.
ERROR: Could not reduce equation to secondary master species, Albite_high.
ERROR: Could not reduce equation to secondary master species, Albite_low.
ERROR: Could not reduce equation to secondary master species, Amesite-14A.
ERROR: Could not reduce equation to secondary master species, Analcime.
ERROR: Could not reduce equation to secondary master species, Analcime-dehy.
ERROR: Could not reduce equation to secondary master species, Andalusite.
ERROR: Could not reduce equation to secondary master species, Andradite.
ERROR: Could not reduce equation to secondary master species, Annite.
ERROR: Could not reduce equation to secondary master species, Anorthite.
ERROR: Could not reduce equation to secondary master species, Anthophyllite.
ERROR: Could not reduce equation to secondary master species, Antigorite.
ERROR: Could not reduce equation to secondary master species, Ba2Si3O8.
ERROR: Could not reduce equation to secondary master species, Ba2SiO4.
ERROR: Could not reduce equation to secondary master species, BaSiF6.
ERROR: Could not reduce equation to secondary master species, Beidellite-Ca.
ERROR: Could not reduce equation to secondary master species, Beidellite-Cs.
ERROR: Could not reduce equation to secondary master species, Beidellite-H.
ERROR: Could not reduce equation to secondary master species, Beidellite-K.
ERROR: Could not reduce equation to secondary master species, Beidellite-Mg.
ERROR: Could not reduce equation to secondary master species, Beidellite-Na.
ERROR: Could not reduce equation to secondary master species, Boltwoodite.
ERROR: Could not reduce equation to secondary master species, Boltwoodite-Na.
ERROR: Could not reduce equation to secondary master species, Ca-Al_Pyroxene.
ERROR: Could not reduce equation to secondary master species, CdSiO3.
ERROR: Could not reduce equation to secondary master species, Celadonite.
ERROR: Could not reduce equation to secondary master species, Chalcedony.
ERROR: Could not reduce equation to secondary master species, Chamosite-7A.
ERROR: Could not reduce equation to secondary master species, Chrysocolla.
ERROR: Could not reduce equation to secondary master species, Chrysotile.
ERROR: Could not reduce equation to secondary master species, Clinochlore-14A.
ERROR: Could not reduce equation to secondary master species, Clinochlore-7A.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-Ca.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-Cs.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-dehy.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-dehy-Ca.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-dehy-Cs.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-dehy-K.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-dehy-Na.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-dehy-NH4.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-dehy-Sr.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-hy-Ca.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-hy-Cs.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-hy-K.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-hy-Na.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-hy-Sr.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-K.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-Na.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-NH4.
ERROR: Could not reduce equation to secondary master species, Clinoptilolite-Sr.
ERROR: Could not reduce equation to secondary master species, Clinozoisite.
ERROR: Could not reduce equation to secondary master species, Co2SiO4.
ERROR: Could not reduce equation to secondary master species, Coesite.
ERROR: Could not reduce equation to secondary master species, Coffinite.
ERROR: Could not reduce equation to secondary master species, Cordierite_anhyd.
ERROR: Could not reduce equation to secondary master species, Cordierite_hydr.
ERROR: Could not reduce equation to secondary master species, Cristobalite(alpha).
ERROR: Could not reduce equation to secondary master species, Cristobalite(beta).
ERROR: Could not reduce equation to secondary master species, Cronstedtite-7A.
ERROR: Could not reduce equation to secondary master species, Daphnite-14A.
ERROR: Could not reduce equation to secondary master species, Daphnite-7A.
ERROR: Could not reduce equation to secondary master species, Dicalcium_silicate.
ERROR: Could not reduce equation to secondary master species, Diopside.
ERROR: Could not reduce equation to secondary master species, Dioptase.
ERROR: Could not reduce equation to secondary master species, Enstatite.
ERROR: Could not reduce equation to secondary master species, Epidote.
ERROR: Could not reduce equation to secondary master species, Epidote-ord.
ERROR: Could not reduce equation to secondary master species, Eucryptite.
ERROR: Could not reduce equation to secondary master species, Fayalite.
ERROR: Could not reduce equation to secondary master species, Ferrosilite.
ERROR: Could not reduce equation to secondary master species, Forsterite.
ERROR: Could not reduce equation to secondary master species, Foshagite.
ERROR: Could not reduce equation to secondary master species, Gehlenite.
ERROR: Could not reduce equation to secondary master species, Gismondine.
ERROR: Could not reduce equation to secondary master species, Greenalite.
ERROR: Could not reduce equation to secondary master species, Grossular.
ERROR: Could not reduce equation to secondary master species, Gyrolite.
ERROR: Could not reduce equation to secondary master species, Haiweeite.
ERROR: Could not reduce equation to secondary master species, Hatrurite.
ERROR: Could not reduce equation to secondary master species, Hedenbergite.
ERROR: Could not reduce equation to secondary master species, Heulandite.
ERROR: Could not reduce equation to secondary master species, Hillebrandite.
ERROR: Could not reduce equation to secondary master species, Illite.
ERROR: Could not reduce equation to secondary master species, Jadeite.
ERROR: Could not reduce equation to secondary master species, K-Feldspar.
ERROR: Could not reduce equation to secondary master species, Kalsilite.
ERROR: Could not reduce equation to secondary master species, Kaolinite.
ERROR: Could not reduce equation to secondary master species, Kasolite.
ERROR: Could not reduce equation to secondary master species, Kyanite.
ERROR: Could not reduce equation to secondary master species, Larnite.
ERROR: Could not reduce equation to secondary master species, Laumontite.
ERROR: Could not reduce equation to secondary master species, Lawsonite.
ERROR: Could not reduce equation to secondary master species, Margarite.
ERROR: Could not reduce equation to secondary master species, Maximum_Microcline.
ERROR: Could not reduce equation to secondary master species, Merwinite.
ERROR: Could not reduce equation to secondary master species, Mesolite.
ERROR: Could not reduce equation to secondary master species, Minnesotaite.
ERROR: Could not reduce equation to secondary master species, Monticellite.
ERROR: Could not reduce equation to secondary master species, Montmor-Ca.
ERROR: Could not reduce equation to secondary master species, Montmor-Cs.
ERROR: Could not reduce equation to secondary master species, Montmor-K.
ERROR: Could not reduce equation to secondary master species, Montmor-Mg.
ERROR: Could not reduce equation to secondary master species, Montmor-Na.
ERROR: Could not reduce equation to secondary master species, Mordenite.
ERROR: Could not reduce equation to secondary master species, Mordenite-dehy.
ERROR: Could not reduce equation to secondary master species, Muscovite.
ERROR: Could not reduce equation to secondary master species, Na2SiO3.
ERROR: Could not reduce equation to secondary master species, Na4SiO4.
ERROR: Could not reduce equation to secondary master species, Na6Si2O7.
ERROR: Could not reduce equation to secondary master species, Natrolite.
ERROR: Could not reduce equation to secondary master species, Natrosilite.
ERROR: Could not reduce equation to secondary master species, Nepheline.
ERROR: Could not reduce equation to secondary master species, Ni2SiO4.
ERROR: Could not reduce equation to secondary master species, Nontronite-Ca.
ERROR: Could not reduce equation to secondary master species, Nontronite-Cs.
ERROR: Could not reduce equation to secondary master species, Nontronite-H.
ERROR: Could not reduce equation to secondary master species, Nontronite-K.
ERROR: Could not reduce equation to secondary master species, Nontronite-Mg.
ERROR: Could not reduce equation to secondary master species, Nontronite-Na.
ERROR: Could not reduce equation to secondary master species, Okenite.
ERROR: Could not reduce equation to secondary master species, Paragonite.
ERROR: Could not reduce equation to secondary master species, Pargasite.
ERROR: Could not reduce equation to secondary master species, Pb2SiO4.
ERROR: Could not reduce equation to secondary master species, Petalite.
ERROR: Could not reduce equation to secondary master species, Phlogopite.
ERROR: Could not reduce equation to secondary master species, Prehnite.
ERROR: Could not reduce equation to secondary master species, Pseudowollastonite.
ERROR: Could not reduce equation to secondary master species, Pyrophyllite.
ERROR: Could not reduce equation to secondary master species, Quartz.
ERROR: Could not reduce equation to secondary master species, Rankinite.
ERROR: Could not reduce equation to secondary master species, Rhodonite.
ERROR: Could not reduce equation to secondary master species, Ripidolite-14A.
ERROR: Could not reduce equation to secondary master species, Ripidolite-7A.
ERROR: Could not reduce equation to secondary master species, Sanbornite.
ERROR: Could not reduce equation to secondary master species, Sanidine_high.
ERROR: Could not reduce equation to secondary master species, Saponite-Ca.
ERROR: Could not reduce equation to secondary master species, Saponite-Cs.
ERROR: Could not reduce equation to secondary master species, Saponite-H.
ERROR: Could not reduce equation to secondary master species, Saponite-K.
ERROR: Could not reduce equation to secondary master species, Saponite-Mg.
ERROR: Could not reduce equation to secondary master species, Saponite-Na.
ERROR: Could not reduce equation to secondary master species, Scolecite.
ERROR: Could not reduce equation to secondary master species, Sepiolite.
ERROR: Could not reduce equation to secondary master species, Si.
ERROR: Could not reduce equation to secondary master species, Si(g).
ERROR: Could not reduce equation to secondary master species, SiF4(g).
ERROR: Could not reduce equation to secondary master species, Sillimanite.
ERROR: Could not reduce equation to secondary master species, SiO2(am).
ERROR: Could not reduce equation to secondary master species, Sklodowskite.
ERROR: Could not reduce equation to secondary master species, Smectite-high-Fe-Mg.
ERROR: Could not reduce equation to secondary master species, Smectite-low-Fe-Mg.
ERROR: Could not reduce equation to secondary master species, Soddyite.
ERROR: Could not reduce equation to secondary master species, Spodumene.
ERROR: Could not reduce equation to secondary master species, Sr2SiO4.
ERROR: Could not reduce equation to secondary master species, SrSiO3.
ERROR: Could not reduce equation to secondary master species, Stilbite.
ERROR: Could not reduce equation to secondary master species, Talc.
ERROR: Could not reduce equation to secondary master species, Tephroite.
ERROR: Could not reduce equation to secondary master species, Titanite.
ERROR: Could not reduce equation to secondary master species, Tobermorite-11A.
ERROR: Could not reduce equation to secondary master species, Tobermorite-14A.
ERROR: Could not reduce equation to secondary master species, Tobermorite-9A.
ERROR: Could not reduce equation to secondary master species, Tremolite.
ERROR: Could not reduce equation to secondary master species, Tridymite.
ERROR: Could not reduce equation to secondary master species, Uranophane.
ERROR: Could not reduce equation to secondary master species, Wairakite.
ERROR: Could not reduce equation to secondary master species, Weeksite.
ERROR: Could not reduce equation to secondary master species, Wollastonite.
ERROR: Could not reduce equation to secondary master species, Xonotlite.
ERROR: Could not reduce equation to secondary master species, Zircon.
ERROR: Could not reduce equation to secondary master species, Zn2SiO4.
ERROR: Could not reduce equation to secondary master species, Zoisite.
ERROR: Calculations terminating due to input errors.
-------------------------------
End of Run after 0.348 Seconds.


--- End code ---

Appreciate your help.

dlparkhurst:
SiO2(aq) is the master species in llnl.dat. All other silica species are written in terms of SiO2, for example SiO2 + 2H2O = H2SiO4-- + 2H+.

When you define H4SiO4 as the master species it invalidates all of the other Si reactions in llnl.dat.

SiO2 and H4SiO4 are essentially equivalent. H4SiO4 is SiO2 plus two waters. Most other databases use H4SiO4(aq) as the master species, but, for these databases, all of the silicate reactions are written with H4SiO4(aq), whereas llnl.dat uses SiO2(aq). I would not try to change the llnl.dat database to use H4SiO4. In addition define H4SiO4 in addition to SiO2, you will have two equivalent species instead of one.

To convert between reactions, you can use the reaction

SiO2 + 2H2O = H4SiO4
log_k 0

So, if you want to use an llnl.dat Si aqueous species or mineral with the wateq4f.dat database, you would use the above equation to remove SiO2 from the llnl.dat reaction and add the new definition in a SOLUTION_SPECIES or PHASES data block. Do the reverse to use a wateq4f.dat reaction with llnl.dat.

dat:
Thank you for your comment. It was helpful. I have another issue.

What is the difference between the following three codes (Only a part of the full code)?
Because I want to find the optimum answers with the codes. What is the use and meaning of USE EQUILIBRIUM PHASE 1? I am getting different answers from the following codes.

Appreciate your help.


--- Code: ---SOLUTION 1
    temp      250
    pH        7
    pe        2
    redox     pe
    units     ppm
    density   2.1 calc
    Cl        35500
    Na        23000
    -water    0.25 # kg

GAS_PHASE 1
    -fixed_pressure
    -pressure 110
    -volume 1
    -temperature 40
    CO2(g)    70

INCREMENTAL_REACTIONS True


KINETICS 1
Quartz
    -formula  SiO2  1
    -m        0.0275
    -m0       0.0275
    -parms    4.122
    -tol      1e-08


--- End code ---


--- Code: ---SOLUTION 1
    temp      250
    pH        7
    pe        2
    redox     pe
    units     ppm
    density   2.1 calc
    Cl        35500
    Na        23000
    -water    0.25 # kg

EQUILIBRIUM_PHASES 1
    Anorthite    0 0.00056
    Calcite 0 0.03675
Ankerite 0 0.00395
Quartz 0 0.0275
Albite 0 0.00224
Illite 0 7.5e-06
Clinochlore-14A 0 0.00395


SAVE SOLUTION 1
END


USE SOLUTION 1
USE EQUILIBRIUM_PHASES 1
GAS_PHASE 1
    -fixed_pressure
    -pressure 110
    -volume 1
    -temperature 40
    CO2(g)    70

INCREMENTAL_REACTIONS True


KINETICS 1
Quartz
    -formula  SiO2  1
    -m        0.0275
    -m0       0.0275
    -parms    4.122
    -tol      1e-08


--- End code ---


--- Code: ---SOLUTION 1
    temp      250
    pH        7
    pe        2
    redox     pe
    units     ppm
    density   2.1 calc
    Cl        35500
    Na        23000
    -water    0.25 # kg

EQUILIBRIUM_PHASES 1
    Anorthite    0 0.00056
    Calcite 0 0.03675
Ankerite 0 0.00395
Quartz 0 0.0275
Albite 0 0.00224
Illite 0 7.5e-06
Clinochlore-14A 0 0.00395


SAVE SOLUTION 1
END


USE SOLUTION 1

GAS_PHASE 1
    -fixed_pressure
    -pressure 110
    -volume 1
    -temperature 40
    CO2(g)    70

INCREMENTAL_REACTIONS True


KINETICS 1
Quartz
    -formula  SiO2  1
    -m        0.0275
    -m0       0.0275
    -parms    4.122
    -tol      1e-08


--- End code ---

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