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Description of 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.
0 - primary species and colloids fields:
- name
- a0 -- ion size parameter
- Z -- charge
- molarWeight
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
Updated