Input Files

Gas Chemistry Input File

The YAML input file for atmospheric chemistry consists of five sections:

• environmental_conditions: pressure and temperature of individual cells.
• initial_state: initial species concentrations within the cells.
• reactions: list of reactions with rate parameters and reaction type.
• constant_species: species that are part of the reaction mechanism but are assumed constant in time.
  • E.g., invariant species.
• species: list of species names.

For example, given the toy reaction \(A \rightarrow B\), simulation with N cells, one reaction, and three species, we have

NCAR-version: v1.0
environmental_conditions:
  pressure:
    evolving: false
    initial_value: [P1, ..., PN]
    units: Pa
  temperature:
    evolving: false
    initial_value: [T1, ..., TN]
    units: K
initial_state:
  A:
    initial_value: [A1, .., AN]
    units: mol m-3
  M:
    initial_value: [M1, .., MN]
    units: mol m-3
reactions:
- coefficients:
  products:
    B: 1.0
  reactants:
    A: 1.0
  type: ARRHENIUS
constant_species:
- description: tracer-CONSTANT
  name: M
species:
- description: A
  name: A
- description: B
  name: B

A description of the reaction types currently implemented in TChem-atm is presented in Methodology section. In addition, a set of examples of input files is presented under /src/examples/runs/atmopheric_chemistry.