User Defined#

User-defined reactions are intended to handle cases where a custom algorithm is needed to calculate the rate constant for a reaction:

\[\ce{X_1 ( + X_2 \dots ) -> Y_1 ( + Y_2 \dots )}\]

where \(\ce{X_n}\) are the reactants, and \(\ce{Y_n}\) are the products of the reaction.

User defined rate constants are constant over the solver time step. A conforming implementation of version 1.0 of the configuration will provide ways to set the user defined rate constant using the name of the reaction.

Input data for user defined reactions have the following format:

type: USER_DEFINED
name: foo-user-defined
gas phase: gas
scaling factor: 1.2
reactants:
  - species name: foo
    coefficient: 1.0
products:
  - species name: bar
    coefficient: 0.5
  - species name: baz
    coefficient: 0.3

{
    "type": "USER_DEFINED",
    "name": "foo-user-defined",
    "gas phase": "gas",
    "scaling factor": 1.2,
    "reactants": [
        {
            "species name": "foo",
            "coefficient": 1.0
        }
    ],
    "products": [
        {
            "species name": "bar",
            "coefficient": 0.5
        },
        {
            "species name": "baz",
            "coefficient": 0.3
        }
    ]
}

The key-value pairs reactants and products are required. Any number of reactants and products may be present. Reactants and products without a specified coefficient are assumed to have a coefficient of 1.0.

The gas phase key is required and must be set to the name of the phase the reaction takes place in. Each reactant and product must be present in the specified phase.

The scaling factor is optional and can be used to set a constant scaling factor for the rate constant. When the scaling factor is not provided, it is assumed to be 1.0.

Rate constants are in units of \(\mathrm{(m^{3}\ mol^{-1})^{(n-1)}\ s^{-1}}\) where \(n\) is the total number of reactants.

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