[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.
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1 changed files with 4 additions and 3 deletions
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@ -132,9 +132,9 @@ protected:
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* The rate expression is given by:
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* \f[
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* k_f = A T^b \exp \left(
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* \sum a_k \theta_k
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* \ln 10 \sum a_k \theta_k
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* - \frac{1}{RT} \left( E_a + \sum E_k\theta_k \right)
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* + \sum m_k \log \theta_k
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* + \sum m_k \ln \theta_k
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* \right)
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* \f]
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* where the parameters \f$ (a_k, E_k, m_k) \f$ describe the dependency on the
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@ -236,7 +236,8 @@ public:
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* factor.
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*/
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doublereal updateRC(doublereal logT, doublereal recipT) const {
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return m_A * std::exp(m_acov + m_b*logT - (m_E + m_ecov)*recipT + m_mcov);
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return m_A * std::exp(std::log(10.0)*m_acov + m_b*logT -
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(m_E + m_ecov)*recipT + m_mcov);
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}
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doublereal activationEnergy_R() const {
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