Phases#

Phases are collections of species that are considered to be well-mixed and occupy a volume of arbitrary shape:

phases:
  - name: my phase
    species:
      - name: foo
        "diffusion coefficient [m2 s-1]": 1.0
      - name: bar
        "__custom property": 0.5
        "__another custom property": "value"
    "__my custom phase property": "custom value"

{
  "phases": [
    {
      "name": "my phase",
      "species": [
        {
          "name": "foo",
          "diffusion coefficient [m2 s-1]": 1.0
        },
        {
          "name": "bar",
          "__custom property": 0.5,
          "__another custom property": "value"
        }
      ],
      "__my custom phase property": "custom value"
    }
  ]
}

The name of the phase is required and must be unique. As the current version of Mechanism Configuration only supports gas phases, a single phase named gas should be present in all configurations, and should contain all gas-phase species.

The species array is required and must contain one or more elements. The name property is required for each element in the species array and must match the name of an element of the top-level species array (see Chemical Species). The same species can appear in multiple phases.

Each element in the species array can include optional properties:

  • "diffusion coefficient [m2 s-1]": The diffusion coefficient of the species in the phase.

These optional properties are unique to the species and phase combination. They are only required when a reaction requires that a particular property be defined (e.g., evaporation/condensation processes).

The phase and elements of the species array can be decorated with custom properties that are prefixed with double underscores (e.g., __custom property). These custom properties can be used to store additional information about the phase or species that is not covered by the standard properties.

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