I have tried to do the simulation but i keep getting errors because the non-ideal mineral Chlorite is not found in any of phreeqc database. And this mineral is important for my analysis. Can someone inform me on how to input this mineral in the equilibrium phase block and also the component minerals in the solid solutions. So it will not be showing errors in the output data.
This is my input data, i also included my output data with the errors in it. I would appreciate if someone can help me resolve this errors.
DATABASE C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\llnl.dat
DATABASE C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\llnl.dat
TITLE Investigation of Soil Carbon capture containing Clay
SOLUTION
pH 8.1
redox pe
temp 25
EQUILIBRIUM_PHASES 1
Anorthite 0 10.5312
Albite 0 3.6116
Calcite 0 7.0936
Chlorite 0 8.1716
Quartz 0 58.5788
CO2(g) -3.43 0.1225 #SI of gas is log of its partial pressure
SOLID_SOLUTIONS 1
1 (Clinochlore)x(Nimite)y(Pennantite)z(Chamosite)w(Orthochamosite)v(Clinothulite)u
-comp1 Clinochlore 25.7
-comp2 Nimite 17.6
-comp3 Pennantite 9.4
-comp4 Chamosite 50.3
-comp5 Orthochamosite 25.7
-comp6 Clinothulite 25.7
-Gugg_nondim 3.43 -1.82
REACTION_TEMPERATURE 1
25 70
REACTION_PRESSURE 1
10 10
SELECTED_OUTPUT
-percent_error false
-saturation_indices Anorthite Albite Calcite Chlorite Quartz
reset false
time true
step true
ph true
pe true
END
Output data
Input file: C:\Users\user\OneDrive\Documents\PHREEQC Files\Investigation of soil carbon capture containing clay.pqi
Output file: C:\Users\user\OneDrive\Documents\PHREEQC Files\Investigation of soil carbon capture containing clay.pqo
Database file: C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\llnl.dat
------------------
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
DATABASE C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\llnl.dat
ERROR: DATABASE must be the first keyword in the input file.
DATABASE C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\llnl.dat
ERROR: DATABASE must be the first keyword in the input file.
TITLE Investigation of Soil Carbon capture containing Clay
SOLUTION
pH 8.1
redox pe
temp 25
EQUILIBRIUM_PHASES 1
Anorthite 0 10.5312
Albite 0 3.6116
Calcite 0 7.0936
Chlorite 0 8.1716
Quartz 0 58.5788
CO2(g) -3.43 0.1225 #SI of gas is log of its partial pressure
SOLID_SOLUTIONS 1
1 (Clinochlore)x(Nimite)y(Pennantite)z(Chamosite)w(Orthochamosite)v(Clinothulite)u
comp1 Clinochlore 25.7
comp2 Nimite 17.6
-comp3 Pennantite 9.4
ERROR: Unknown option.
ERROR: -comp3 Pennantite 9.4
ERROR: Unknown input in SOLID_SOLUTIONS keyword.
ERROR: -comp3 Pennantite 9.4
-comp4 Chamosite 50.3
ERROR: Unknown option.
ERROR: -comp4 Chamosite 50.3
ERROR: Unknown input in SOLID_SOLUTIONS keyword.
ERROR: -comp4 Chamosite 50.3
-comp5 Orthochamosite 25.7
ERROR: Unknown option.
ERROR: -comp5 Orthochamosite 25.7
ERROR: Unknown input in SOLID_SOLUTIONS keyword.
ERROR: -comp5 Orthochamosite 25.7
-comp6 Clinothulite 25.7
ERROR: Unknown option.
ERROR: -comp6 Clinothulite 25.7
ERROR: Unknown input in SOLID_SOLUTIONS keyword.
ERROR: -comp6 Clinothulite 25.7
gugg_nondimensional 3.43 -1.82
REACTION_TEMPERATURE 1
25 70
REACTION_PRESSURE 1
10 10
SELECTED_OUTPUT
percent_error false
saturation_indices Anorthite Albite Calcite Chlorite Quartz
reset false
time true
step true
ph true
pe true
kinetic_reactants Quartz Anorthite Albite chlorite
Calcite
END
-----
TITLE
-----
Investigation of Soil Carbon capture containing Clay
ERROR: Phase not found in database, Chlorite.
ERROR: Phase not found in database, Clinochlore, assemblage 1.
ERROR: Phase not found in database, Nimite, assemblage 1.
ERROR: Two components were not defined for 1 solid solution
ERROR: Calculations terminating due to input errors.
-------------------------------
End of Run after 0.636 Seconds.
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