Lambda Rate Constant#
Lambda rate constant reactions compute the rate constant from a user-supplied lambda function of temperature (and optionally pressure):
where \(\ce{X_n}\) are the reactants, and \(\ce{Y_n}\) are the products of the reaction.
The rate constant is given by the value returned from the supplied lambda function when
evaluated at the current temperature \(T\) (in K) and, optionally, pressure \(P\) (in Pa).
Input data for lambda rate constant reactions have the following format:
type: LAMBDA_RATE_CONSTANT
name: foo-lambda
gas phase: gas
lambda function: "[](double T, double P) { return 1.2e-5 * exp(-500.0 / T); }"
reactants:
- species name: foo
coefficient: 1.0
products:
- species name: bar
coefficient: 0.5
- species name: baz
coefficient: 0.3
{
"type": "LAMBDA_RATE_CONSTANT",
"name": "foo-lambda",
"gas phase": "gas",
"lambda function": "[](double T, double P) { return 1.2e-5 * exp(-500.0 / T); }",
"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, products, and lambda function 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 lambda function is a string holding a function that takes temperature \(T\) and,
optionally, pressure \(P\) and returns the rate constant. It is expected to be compiled
by a conforming implementation.
The gas phase key is required and must be set to the name of the phase the
reaction takes place in. Each reactant must be present in the specified phase.
Rate constants are in units of \(\mathrm{(m^{3}\ mol^{-1})^{(n-1)}\ s^{-1}}\) where \(n\) is the total number of reactants.