Chemical Species#

An object containing information about a chemical species has the following format:

species:
  - name: foo
  - name: bar
    "is third body": true
  - name: baz
    "molecular weight [kg mol-1]": 0.025
    "constant concentration [mol m-3]": 1.0e19
    "__my custom property": "custom value"
    "__my other custom property": 6.73

{
   "species": [
     {
       "name": "foo"
     },
     {
       "name": "bar",
       "is third body": true
     },
     {
       "name": "baz",
       "molecular weight [kg mol-1]": 0.025,
       "constant concentration [mol m-3]": 1.0e19,
       "__my custom property": "custom value",
       "__my other custom property": 6.73
     }
   ]
}

The key-value pair name is required and must contain the unique name used for this species. All other key-value pairs are optional.

Optional key-value pairs are used to define physical and chemical properties. These include:

  • "molecular weight [kg mol-1]": The molecular weight of the species.

  • "constant concentration [mol m-3]": The constant concentration of the species.

  • "constant mixing ratio [mol mol-1]": The constant volume mixing ratio of the species.

  • "is third body": When present and true, the species concentration calculated as the total air density.

These optional properties are only required when a species participates in a reaction that requires that a particular property be defined (e.g., surface reactions), or to specify how the species should be treated by the solver (e.g., as a constant species). Only one of "constant concentration [mol m-3]", "constant mixing ratio [mol mol-1]", or "is third body" should be provided for a given species.

Species configuration data can be decorated with custom properties that are prefixed with double underscores (e.g., __my custom property). These custom properties can be used to store additional information about the species that is not covered by the standard properties.

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