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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.

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:
  • gas 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