Cantera 2.6.0
Public Member Functions | Protected Attributes | List of all members
SurfaceArrhenius Class Reference

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, that is, energy divided by the molar gas constant. 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 (that is, the activation temperature) [K], accounting coverage dependence. More...
 

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
 

Detailed Description

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 \(k, \theta_k \).

Deprecated:
To be removed after Cantera 2.6. See InterfaceRate and StickingRate.

Definition at line 134 of file RxnRates.h.

Constructor & Destructor Documentation

◆ SurfaceArrhenius() [1/2]

SurfaceArrhenius ( )

Definition at line 66 of file RxnRates.cpp.

◆ SurfaceArrhenius() [2/2]

SurfaceArrhenius ( double  A,
double  b,
double  Ta 
)
explicit

Definition at line 76 of file RxnRates.cpp.

Member Function Documentation

◆ addCoverageDependence()

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, that is, energy divided by the molar gas constant.

Definition at line 86 of file RxnRates.cpp.

Referenced by InterfaceKinetics::buildSurfaceArrhenius().

◆ update_C()

void update_C ( const doublereal *  theta)
inline

Definition at line 147 of file RxnRates.h.

◆ updateRC()

doublereal updateRC ( doublereal  logT,
doublereal  recipT 
) const
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 171 of file RxnRates.h.

◆ preExponentialFactor()

doublereal preExponentialFactor ( ) const
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 181 of file RxnRates.h.

◆ temperatureExponent()

doublereal temperatureExponent ( ) const
inline

Return effective temperature exponent.

Definition at line 186 of file RxnRates.h.

◆ activationEnergy_R()

doublereal activationEnergy_R ( ) const
inline

Return the activation energy divided by the gas constant (that is, the activation temperature) [K], accounting coverage dependence.

Definition at line 192 of file RxnRates.h.

Member Data Documentation

◆ m_b

doublereal m_b
protected

Definition at line 197 of file RxnRates.h.

◆ m_E

doublereal m_E
protected

Definition at line 197 of file RxnRates.h.

◆ m_A

doublereal m_A
protected

Definition at line 197 of file RxnRates.h.

◆ m_acov

doublereal m_acov
protected

Definition at line 198 of file RxnRates.h.

◆ m_ecov

doublereal m_ecov
protected

Definition at line 198 of file RxnRates.h.

◆ m_mcov

doublereal m_mcov
protected

Definition at line 198 of file RxnRates.h.

◆ m_sp

std::vector<size_t> m_sp
protected

Definition at line 199 of file RxnRates.h.

◆ m_msp

std::vector<size_t> m_msp
protected

Definition at line 199 of file RxnRates.h.

◆ m_ac

vector_fp m_ac
protected

Definition at line 200 of file RxnRates.h.

◆ m_ec

vector_fp m_ec
protected

Definition at line 200 of file RxnRates.h.

◆ m_mc

vector_fp m_mc
protected

Definition at line 200 of file RxnRates.h.

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