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Cantera
2.5.1
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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 exponential dependence a, power-law exponent 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 of 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 124 of file RxnRates.h.
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inlinestatic |
Definition at line 131 of file RxnRates.h.
References Cantera::warn_deprecated().
| void addCoverageDependence | ( | size_t | k, |
| doublereal | a, | ||
| doublereal | m, | ||
| doublereal | e | ||
| ) |
Add a coverage dependency for species k, with exponential dependence a, power-law exponent 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.
Referenced by InterfaceKinetics::buildSurfaceArrhenius().
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inline |
Update the value of 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 170 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 pre-exponent accounting for both a and m.
Definition at line 180 of file RxnRates.h.
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inline |
Return effective temperature exponent.
Definition at line 185 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 191 of file RxnRates.h.
1.9.1