Cantera  2.5.1
Public Member Functions | Protected Attributes | List of all members

The 3- or 4-parameter Troe falloff parameterization. More...

#include <Falloff.h>

Inheritance diagram for Troe:
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Collaboration diagram for Troe:
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Public Member Functions

 Troe ()
 Constructor. More...
 
virtual void init (const vector_fp &c)
 Initialization of the object. More...
 
virtual void updateTemp (doublereal T, doublereal *work) const
 Update the temperature parameters in the representation. More...
 
virtual doublereal F (doublereal pr, const doublereal *work) const
 The falloff function. More...
 
virtual size_t workSize ()
 The size of the work array required. More...
 
virtual std::string type () const
 Return a string representing the type of the Falloff parameterization. More...
 
virtual int getType () const
 Return an integer representing the type of the Falloff parameterization. More...
 
virtual size_t nParameters () const
 Returns the number of parameters used by this parameterization. More...
 
virtual void getParameters (double *params) const
 Sets params to contain, in order,. More...
 

Protected Attributes

doublereal m_a
 parameter a in the 4-parameter Troe falloff function. Dimensionless More...
 
doublereal m_rt3
 parameter 1/T_3 in the 4-parameter Troe falloff function. [K^-1] More...
 
doublereal m_rt1
 parameter 1/T_1 in the 4-parameter Troe falloff function. [K^-1] More...
 
doublereal m_t2
 parameter T_2 in the 4-parameter Troe falloff function. [K] More...
 

Detailed Description

The 3- or 4-parameter Troe falloff parameterization.

The falloff function defines the value of \( F \) in the following rate expression

\[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \]

where

\[ P_r = \frac{k_0 [M]}{k_{\infty}} \]

This parameterization is defined by

\[ F = F_{cent}^{1/(1 + f_1^2)} \]

where

\[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) + \exp(-T_2/T) \]

\[ f_1 = (\log_{10} P_r + C) / \left(N - 0.14 (\log_{10} P_r + C)\right) \]

\[ C = -0.4 - 0.67 \log_{10} F_{cent} \]

\[ N = 0.75 - 1.27 \log_{10} F_{cent} \]

Definition at line 133 of file Falloff.h.

Constructor & Destructor Documentation

◆ Troe()

Troe ( )
inline

Constructor.

Definition at line 137 of file Falloff.h.

Member Function Documentation

◆ init()

void init ( const vector_fp c)
virtual

Initialization of the object.

Parameters
cVector of three or four doubles: The doubles are the parameters, a, T_3, T_1, and (optionally) T_2 of the Troe parameterization

Reimplemented from Falloff.

Definition at line 26 of file Falloff.cpp.

References Troe::m_a, Troe::m_rt1, Troe::m_rt3, Troe::m_t2, Cantera::SmallNumber, and Cantera::warn_user().

◆ updateTemp()

void updateTemp ( doublereal  T,
doublereal *  work 
) const
virtual

Update the temperature parameters in the representation.

Parameters
TTemperature (Kelvin)
workVector of working space, length 1, representing the temperature-dependent part of the parameterization.

Reimplemented from Falloff.

Definition at line 60 of file Falloff.cpp.

◆ F()

double F ( doublereal  pr,
const doublereal *  work 
) const
virtual

The falloff function.

This is defined so that the rate coefficient is

\[ k = F(Pr)\frac{Pr}{1 + Pr}. \]

Here \( Pr \) is the reduced pressure, defined by

\[ Pr = \frac{k_0 [M]}{k_\infty}. \]

Parameters
prreduced pressure (dimensionless).
workarray of size workSize() containing cached temperature-dependent intermediate results from a prior call to updateTemp.
Returns
the value of the falloff function \( F \) defined above

Reimplemented from Falloff.

Definition at line 69 of file Falloff.cpp.

References Cantera::SmallNumber.

◆ workSize()

virtual size_t workSize ( )
inlinevirtual

The size of the work array required.

Reimplemented from Falloff.

Definition at line 156 of file Falloff.h.

◆ type()

virtual std::string type ( ) const
inlinevirtual

Return a string representing the type of the Falloff parameterization.

Reimplemented from Falloff.

Definition at line 160 of file Falloff.h.

◆ getType()

virtual int getType ( ) const
inlinevirtual

Return an integer representing the type of the Falloff parameterization.

Deprecated:
To be removed after Cantera 2.5.

Reimplemented from Falloff.

Definition at line 164 of file Falloff.h.

References Cantera::warn_deprecated().

◆ nParameters()

virtual size_t nParameters ( ) const
inlinevirtual

Returns the number of parameters used by this parameterization.

The values of these parameters can be obtained from getParameters().

Reimplemented from Falloff.

Definition at line 170 of file Falloff.h.

◆ getParameters()

void getParameters ( double *  params) const
virtual

Sets params to contain, in order,.

\[ (A, T_3, T_1, T_2) \]

Reimplemented from Falloff.

Definition at line 79 of file Falloff.cpp.

References Troe::m_a, Troe::m_rt1, Troe::m_rt3, and Troe::m_t2.

Member Data Documentation

◆ m_a

doublereal m_a
protected

parameter a in the 4-parameter Troe falloff function. Dimensionless

Definition at line 179 of file Falloff.h.

Referenced by Troe::getParameters(), and Troe::init().

◆ m_rt3

doublereal m_rt3
protected

parameter 1/T_3 in the 4-parameter Troe falloff function. [K^-1]

Definition at line 182 of file Falloff.h.

Referenced by Troe::getParameters(), and Troe::init().

◆ m_rt1

doublereal m_rt1
protected

parameter 1/T_1 in the 4-parameter Troe falloff function. [K^-1]

Definition at line 185 of file Falloff.h.

Referenced by Troe::getParameters(), and Troe::init().

◆ m_t2

doublereal m_t2
protected

parameter T_2 in the 4-parameter Troe falloff function. [K]

Definition at line 188 of file Falloff.h.

Referenced by Troe::getParameters(), and Troe::init().


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