0 - primary species and colloids fields:¶
name
a0 – ion size parameter
Z – charge
molarWeight
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Geochemical Database¶
Note: Contributed by Luis Manuel
Structure of the chemical database read by PFLOTRAN¶
All text is written between single quotes. On the first line the temperature points are defined, e.g.:
'temperature points' 8 0. 25. 60. 100. 150. 200. 250. 300.
Then different sections follow where each section ends with a ‘null’, e.g.:
'null' 0 0 0
Sections:
0 - primary species and colloids
1 - aq species
2 - gases
3 - minerals
4 - surface complexes
Structure of each section¶
Each section can contain many lines. Within every section, the lines contain the same fields. The fields are separated by spaces.
1 - secondary species fields:¶
name
Number of species in aqueous complex
For each species:
species stoichiometry
species name
For each temperature:
logK
a0
Z
molarWeight
2 - gases fields:¶
name
molar volume (cm3/mol)
Number of aqueous species in secondary reaction
For each species:
species stoichiometry
species name
For each temperature:
gas logK
gas molar weight
3 - minerals fields:¶
name
molar volume
Number of aqueous species in mineral reaction
For each species:
species stoichiometry
species name
For each temperature:
mineral logK
mineral molar weight
4 - surface complexes:¶
name
Number of species in surface complexation reaction
For each species:
species stoichiometry
species name
