Cantera
2.4.0
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An Arrhenius rate with coverage-dependent terms. More...
#include <RxnRates.h>
Public Member Functions | |
SurfaceArrhenius (double A, double b, double Ta) | |
void | addCoverageDependence (size_t k, doublereal a, doublereal m, doublereal e) |
Add a coverage dependency for species k, with pre-exponential dependence a, rate constant exponential dependency m, and activation energy dependence e, where e is in Kelvin, i.e. More... | |
void | update_C (const doublereal *theta) |
doublereal | updateRC (doublereal logT, doublereal recipT) const |
Update the value the rate constant. More... | |
doublereal | preExponentialFactor () const |
Return the pre-exponential factor A (in m, kmol, s to powers depending on the reaction order) accounting coverage dependence. More... | |
doublereal | temperatureExponent () const |
Return effective temperature exponent. More... | |
doublereal | activationEnergy_R () const |
Return the activation energy divided by the gas constant (i.e. More... | |
Static Public Member Functions | |
static int | type () |
Protected Attributes | |
doublereal | m_b |
doublereal | m_E |
doublereal | m_A |
doublereal | m_acov |
doublereal | m_ecov |
doublereal | m_mcov |
std::vector< size_t > | m_sp |
std::vector< size_t > | m_msp |
vector_fp | m_ac |
vector_fp | m_ec |
vector_fp | m_mc |
An Arrhenius rate with coverage-dependent terms.
The rate expression is given by [Kee, R. J., Coltrin, M. E., & Glarborg, P. (2005). Chemically reacting flow: theory and practice. John Wiley & Sons. Eq 11.113]:
\[ k_f = A T^b \exp \left( \ln 10 \sum a_k \theta_k - \frac{1}{RT} \left( E_a + \sum E_k\theta_k \right) + \sum m_k \ln \theta_k \right) \]
or, equivalently, and as implemented in Cantera,
\[ k_f = A T^b \exp \left( - \frac{E_a}{RT} \right) \prod_k 10^{a_k \theta_k} \theta_k^{m_k} \exp \left( \frac{- E_k \theta_k}{RT} \right) \]
where the parameters \( (a_k, E_k, m_k) \) describe the dependency on the surface coverage of species \(k, \theta_k \).
Definition at line 118 of file RxnRates.h.
void addCoverageDependence | ( | size_t | k, |
doublereal | a, | ||
doublereal | m, | ||
doublereal | e | ||
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Add a coverage dependency for species k, with pre-exponential dependence a, rate constant exponential dependency m, and activation energy dependence e, where e is in Kelvin, i.e.
energy divided by the molar gas constant.
Definition at line 51 of file RxnRates.cpp.
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inline |
Update the value the rate constant.
This function returns the actual value of the rate constant. It can be safely called for negative values of the pre-exponential factor.
Definition at line 160 of file RxnRates.h.
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inline |
Return the pre-exponential factor A (in m, kmol, s to powers depending on the reaction order) accounting coverage dependence.
Returns reaction prexponent accounting for both a and m.
Definition at line 170 of file RxnRates.h.
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inline |
Return effective temperature exponent.
Definition at line 175 of file RxnRates.h.
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inline |
Return the activation energy divided by the gas constant (i.e.
the activation temperature) [K], accounting coverage dependence.
Definition at line 181 of file RxnRates.h.