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

Inheritance diagram for Troe4:

Collaboration diagram for Troe4:

Public Member Functions
	Troe4 ()
	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...

Public Member Functions inherited from Falloff
	Falloff ()
	Default constructor is empty. More...

virtual	~Falloff ()
	default destructor is empty More...

Protected Attributes
doublereal	m_a
	parameter a in the 4-parameter Troe falloff function. More...

doublereal	m_rt3
	parameter 1/T_3 in the 4-parameter Troe falloff function. More...

doublereal	m_rt1
	parameter 1/T_1 in the 4-parameter Troe falloff function. More...

doublereal	m_t2
	parameter T_2 in the 4-parameter Troe falloff function. More...

Detailed Description

The 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

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

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

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

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

If \( T_3 \) is zero, then the corresponding term is set to zero.
If \( T_1 \) is zero, then the corresponding term is set to zero.

Definition at line 139 of file FalloffFactory.cpp.

Constructor & Destructor Documentation

Troe4 ( )

inline

Constructor.

Definition at line 143 of file FalloffFactory.cpp.

Member Function Documentation

virtual void init ( const vector_fp & c )

inlinevirtual

Initialization of the object.

Parameters

c	Vector of four doubles: The doubles are the parameters, a,, T_3, T_1, and T_2 of the Troe parameterization

Reimplemented from Falloff.

Definition at line 151 of file FalloffFactory.cpp.

References Troe4::m_a, Troe4::m_rt1, Troe4::m_rt3, and Troe4::m_t2.

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 175 of file FalloffFactory.cpp.

References Troe4::m_a, Troe4::m_rt1, Troe4::m_rt3, Troe4::m_t2, and Cantera::SmallNumber.

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

inlinevirtual

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

pr	reduced pressure (dimensionless).
work	array of size workSize() containing cached temperature-dependent intermediate results from a prior call to updateTemp.