Troe3 Class Reference

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

Inheritance diagram for Troe3:

Collaboration diagram for Troe3:

Public Member Functions
	Troe3 ()
	Default constructor.
virtual	~Troe3 ()
	Destructor. Does nothing.
virtual void	init (const vector_fp &c)
	Initialize.
virtual void	updateTemp (doublereal T, doublereal *work) const
	Update the temperature parameters in the representation.
virtual doublereal	F (doublereal pr, const doublereal *work) const
	Function that returns F
virtual size_t	workSize ()
	Utility function that returns the size of the workspace.

Protected Attributes
doublereal	m_a
	parameter a in the 4-parameter Troe falloff function
doublereal	m_rt3
	parameter 1/T_3 in the 4-parameter Troe falloff function
doublereal	m_rt1
	parameter 1/T_1 in the 4-parameter Troe falloff function

Detailed Description

The 3-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

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

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

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

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

There are a few requirements for the parameters

T_3 is required to greater than or equal to zero. If it is zero, then the term is set to zero.

T_1 is required to greater than or equal to zero. If it is zero, then the term is set to zero.

Definition at line 63 of file FalloffFactory.cpp.

Constructor & Destructor Documentation

Troe3 ( )

inline

Default constructor.

Definition at line 68 of file FalloffFactory.cpp.

virtual ~Troe3 ( )

inlinevirtual

Destructor. Does nothing.

Definition at line 71 of file FalloffFactory.cpp.

Member Function Documentation

virtual void init ( const vector_fp &  c )

inlinevirtual

Initialize.

Parameters

c	Coefficient vector of length 3, with entries \( (A, T_3, T_1) \)

Implements Falloff.

Definition at line 78 of file FalloffFactory.cpp.

References Troe3::m_a, Troe3::m_rt1, and Troe3::m_rt3.

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

inlinevirtual

Update the temperature parameters in the representation.

The workspace has a length of one

Parameters

T	Temperature (Kelvin)
work	Vector of working space representing the temperature dependent part of the parameterization.

Reimplemented from Falloff.

Definition at line 110 of file FalloffFactory.cpp.

References Troe3::m_a, Troe3::m_rt1, Troe3::m_rt3, ckr::max(), and Cantera::SmallNumber.

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

inlinevirtual

Function that returns F

Parameters

pr	Value of the reduced pressure for this reaction
work	Pointer to the previously saved work space

Implements Falloff.

Definition at line 121 of file FalloffFactory.cpp.

References ckr::max(), and Cantera::SmallNumber.

virtual size_t workSize ( )

inlinevirtual

Utility function that returns the size of the workspace.

Implements Falloff.

Definition at line 132 of file FalloffFactory.cpp.

Member Data Documentation

doublereal m_a

protected

parameter a in the 4-parameter Troe falloff function

This is unitless

Definition at line 142 of file FalloffFactory.cpp.

Referenced by Troe3::init(), and Troe3::updateTemp().

doublereal m_rt3

protected

parameter 1/T_3 in the 4-parameter Troe falloff function

This has units of Kelvin-1

Definition at line 148 of file FalloffFactory.cpp.

Referenced by Troe3::init(), and Troe3::updateTemp().

doublereal m_rt1

protected

parameter 1/T_1 in the 4-parameter Troe falloff function

This has units of Kelvin-1

Definition at line 154 of file FalloffFactory.cpp.

Referenced by Troe3::init(), and Troe3::updateTemp().

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

• FalloffFactory.cpp