CAMP: Troe Reaction

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

\[ \frac{k_0[\mbox{M}]}{1+k_0[\mbox{M}]/k_{\inf}}F_C^{(1+1/N[log_{10}(k_0[\mbox{M}]/k_{\inf})]^2)^{-1}} \]

where \(k_0\) is the low-pressure limiting rate constant, \(k_{\inf}\) is the high-pressure limiting rate constant, \([\mbox{M}]\) is the density of air, and \(F_C\) and \(N\) are parameters that determine the shape of the fall-off curve, and are typically 0.6 and 1.0, respectively [Finlayson-Pitts2000] [Gipson]. \(k_0\) and \(k_{\inf}\) 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 },
    ...
  }
}

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 \(k_{\inf}\) 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 min as the time unit.