Ternary Chemical Activation Reaction#

Ternary Chemical Activation reaction rate constant equations take the form:

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

where:

  • \(k_0\) is the low-pressure limiting rate constant (\((\mbox{mol}\,\mathrm{m}^{-3})^{-(n-1)}\,\mathrm{s}^{-1}\)),

  • \(k_{\infty}\) is the high-pressure limiting rate constant (\((\mbox{mol}\,\mathrm{m}^{-3})^{-(n-1)}\,\mathrm{s}^{-1}\)),

  • \([\mathrm{M}]\) is the density of air (\(\mathrm{mol}\,\mathrm{m}^{-3}\)),

  • \(F_C\) and \(N\) are parameters that determine the shape of the fall-off curve, and are typically 0.6 and 1.0, respectively [BSA+15].

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

Input data for Ternary Chemical Activation reactions have the following format:

type: TERNARY_CHEMICAL_ACTIVATION
name: foo-ternary
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
gas phase: gas
reactants:
    - species name: foo
    - species name: bar
      coefficient: 2
products:
    - species name: baz
    - species name: qux
      coefficient: 0.65

{
  "type": "TERNARY_CHEMICAL_ACTIVATION",
  "name": "foo-ternary",
  "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,
  "gas phase": "gas",
  "reactants": [
    {
      "species name": "foo"
    },
    {
      "species name": "bar",
      "coefficient": 2
    }
  ],
  "products": [
    {
      "species name": "baz"
    },
    {
      "species name": "qux",
      "coefficient": 0.65
    }
  ]
}

The key-value pairs reactants and products are required. When a coefficient is not specified for a reactant or product, it is assumed to be 1.0.

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

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.

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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