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Troe Reaction#

Troe (fall-off) reaction rate constant equations take the form:

\[\frac{k_0[\mathrm{M}]}{1 + \frac{k_0[\mathrm{M}]}{k_{\infty}}} F_C^{\left(1 + \frac{1}{N} [\log_{10}(\frac{k_0[\mathrm{M}]}{k_{\infty}})]^2\right)^{-1}}\]

where:

  • \(k_0\) is the low-pressure limiting rate constant,

  • \(k_{\infty}\) is the high-pressure limiting rate constant,

  • \([\mathrm{M}]\) is the density of air,

  • \(F_C\) and \(N\) are parameters that determine the shape of the fall-off curve, and are typically 0.6 and 1.0, respectively [FPJ99] [GY99].

\(k_0\) and \(k_{\infty}\) are calculated as Arrhenius rate constants with \(D=300\) and \(E=0\).

Input data for Troe reactions have the following format:

type: TROE
k0_A: 5.6e-12
k0_B: -1.8
k0_C: 180.0
kinf_A: 3.4e-12
kinf_B: -1.6
kinf_C: 104.1
Fc: 0.7
N: 0.9
time unit: MIN
reactants:
    spec1: {}
    spec2:
        qty: 2
products:
    spec3: {}
    spec4:
        yield: 0.65

{
    "type": "TROE",
    "k0_A": 5.6e-12,
    "k0_B": -1.8,
    "k0_C": 180.0,
    "kinf_A": 3.4e-12,
    "kinf_B": -1.6,
    "kinf_C": 104.1,
    "Fc": 0.7,
    "N": 0.9,
    "time unit": "MIN",
    "reactants": {
        "spec1": {},
        "spec2": {
            "qty": 2
        }
    },
    "products": {
        "spec3": {},
        "spec4": {
            "yield": 0.65
        }
    }
}

The key-value pairs reactants and products are required. Reactants without a qty value are assumed to appear once in the reaction equation. Products without a specified yield are assumed to have a yield of 1.0.

The two sets of parameters beginning with k0_ and kinf_ are the Arrhenius parameters for the \(k_0\) and \(k_{\infty}\) rate constants, respectively. When not present, _A parameters are assumed to be 1.0, _B to be 0.0, _C to be 0.0, Fc to be 0.6, and N to be 1.0.

The unit for time is assumed to be s, but inclusion of the optional key-value pair time unit = MIN can be used to indicate a rate with minutes as the time unit.

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