[Kinetics] Fix calculation of coverage-dependent reaction rates

The formula used was not consistent with the standard formulation for
coverage-dependent reaction rates, which uses 10 as the base for the
temperature-independent term with the coverage in the exponential (see
Eq. 11.113 of Kee et al.).

The impact of this change should be minor, as most coverage-dependent reaction
rates appear not to use this term of the parameterization.
This commit is contained in:
Ray Speth 2014-10-08 16:54:18 +00:00
parent b1e89a09a8
commit 4fe752f5f2

View file

@ -132,9 +132,9 @@ protected:
* The rate expression is given by:
* \f[
* k_f = A T^b \exp \left(
* \sum a_k \theta_k
* \ln 10 \sum a_k \theta_k
* - \frac{1}{RT} \left( E_a + \sum E_k\theta_k \right)
* + \sum m_k \log \theta_k
* + \sum m_k \ln \theta_k
* \right)
* \f]
* where the parameters \f$ (a_k, E_k, m_k) \f$ describe the dependency on the
@ -236,7 +236,8 @@ public:
* factor.
*/
doublereal updateRC(doublereal logT, doublereal recipT) const {
return m_A * std::exp(m_acov + m_b*logT - (m_E + m_ecov)*recipT + m_mcov);
return m_A * std::exp(std::log(10.0)*m_acov + m_b*logT -
(m_E + m_ecov)*recipT + m_mcov);
}
doublereal activationEnergy_R() const {