SurfaceArrhenius Class Reference

An Arrhenius rate with coverage-dependent terms. More...

#include <RxnRates.h>

Public Member Functions
	SurfaceArrhenius (const ReactionData &rdata)
void	addCoverageDependence (size_t k, doublereal a, doublereal m, doublereal e)
void	update_C (const doublereal *theta)
doublereal	update (doublereal logT, doublereal recipT) const
	Update the value of the logarithm of the rate constant. More...
doublereal	updateRC (doublereal logT, doublereal recipT) const
	Update the value the rate constant. More...
doublereal	activationEnergy_R () const

Static Public Member Functions
static int	type ()
static bool	alwaysComputeRate ()

Protected Attributes
doublereal	m_logA
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
size_t	m_ncov
size_t	m_nmcov

Detailed Description

An Arrhenius rate with coverage-dependent terms.

The rate expression is given by:

\[ k_f = A T^b \exp \left( \sum a_k \theta_k - \frac{1}{RT} \left( E_a + \sum E_k\theta_k \right) + \sum m_k \log \theta_k \right) \]

where the parameters \( (a_k, E_k, m_k) \) describe the dependency on the surface coverage of species \(k, \theta_k \).

Definition at line 145 of file RxnRates.h.

Member Function Documentation

doublereal update ( doublereal  logT, doublereal  recipT  ) const

inline

Update the value of the logarithm of the rate constant.

This calculation is not safe for negative values of the preexponential.

Definition at line 228 of file RxnRates.h.

doublereal updateRC ( doublereal  logT, doublereal  recipT  ) const

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 240 of file RxnRates.h.

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The documentation for this class was generated from the following file:

• RxnRates.h