WF93 Class Reference

Wang-Frenklach falloff function. More...

Inheritance diagram for WF93:

Collaboration diagram for WF93:

Public Member Functions
	WF93 ()
	Default constructor.
virtual	~WF93 ()
	Destructor.
virtual void	init (const vector_fp &c)
	Initialization routine.
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_alpha0
	Value of the \( \alpha_0 \) coefficient.
doublereal	m_alpha1
	Value of the \( \alpha_1 \) coefficient.
doublereal	m_alpha2
	Value of the \( \alpha_2 \) coefficient.
doublereal	m_sigma0
	Value of the \( \sigma_0 \) coefficient.
doublereal	m_sigma1
	Value of the \( \sigma_1 \) coefficient.
doublereal	m_sigma2
	Value of the \( \sigma_2 \) coefficient.
doublereal	m_a
	Value of the \( a \) coefficient.
doublereal	m_rt1
	Value of inverse of the \( t1 \) coefficient.
doublereal	m_t2
	Value of the \( t2 \) coefficient.
doublereal	m_rt3
	Value of the inverse of the \( t3 \) coefficient.

Detailed Description

Wang-Frenklach falloff function.

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

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

\[ F = 10.0^{Flog} \]

where

\[ Flog = \frac{\log_{10} F_{cent}}{\exp{(\frac{\log_{10} P_r - \alpha}{\sigma})^2}} \]

where

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

\[ \alpha = \alpha_0 + \alpha_1 T + \alpha_2 T^2 \]

\[ \sigma = \sigma_0 + \sigma_1 T + \sigma_2 T^2 \]

Reference: Wang, H., and Frenklach, M., Chem. Phys. Lett. vol. 205, 271 (1993).

Definition at line 589 of file FalloffFactory.cpp.

Constructor & Destructor Documentation

WF93 ( )

inline

Default constructor.

Definition at line 595 of file FalloffFactory.cpp.

virtual ~WF93 ( )

inlinevirtual

Destructor.

Definition at line 598 of file FalloffFactory.cpp.

Member Function Documentation

virtual void init ( const vector_fp &  c )

inlinevirtual

Initialization routine.

Parameters

c	Vector of 10 doubles with the following ordering: a, T_1, T_2, T_3, alpha0, alpha1, alpha2 sigma0, sigma1, sigma2

Implements Falloff.

Definition at line 607 of file FalloffFactory.cpp.

References WF93::m_a, WF93::m_alpha0, WF93::m_alpha1, WF93::m_alpha2, WF93::m_rt1, WF93::m_rt3, WF93::m_sigma0, WF93::m_sigma1, WF93::m_sigma2, and WF93::m_t2.

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

inlinevirtual

Update the temperature parameters in the representation.

The workspace has a length of three

Parameters

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

Reimplemented from Falloff.

Definition at line 629 of file FalloffFactory.cpp.

References WF93::m_a, WF93::m_alpha0, WF93::m_alpha1, WF93::m_alpha2, WF93::m_rt1, WF93::m_rt3, WF93::m_sigma0, WF93::m_sigma1, WF93::m_sigma2, and WF93::m_t2.

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 642 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 650 of file FalloffFactory.cpp.

Member Data Documentation

doublereal m_alpha0

protected

Value of the \( \alpha_0 \) coefficient.

This is the fifth coefficient in the xml list

Definition at line 660 of file FalloffFactory.cpp.

Referenced by WF93::init(), and WF93::updateTemp().

doublereal m_alpha1

protected

Value of the \( \alpha_1 \) coefficient.

This is the 6th coefficient in the xml list

Definition at line 666 of file FalloffFactory.cpp.

Referenced by WF93::init(), and WF93::updateTemp().

doublereal m_alpha2

protected

Value of the \( \alpha_2 \) coefficient.

This is the 7th coefficient in the xml list

Definition at line 672 of file FalloffFactory.cpp.

Referenced by WF93::init(), and WF93::updateTemp().

doublereal m_sigma0

protected

Value of the \( \sigma_0 \) coefficient.

This is the 8th coefficient in the xml list

Definition at line 678 of file FalloffFactory.cpp.

Referenced by WF93::init(), and WF93::updateTemp().

doublereal m_sigma1

protected

Value of the \( \sigma_1 \) coefficient.

This is the 9th coefficient in the xml list

Definition at line 684 of file FalloffFactory.cpp.

Referenced by WF93::init(), and WF93::updateTemp().

doublereal m_sigma2

protected

Value of the \( \sigma_2 \) coefficient.

This is the 10th coefficient in the xml list

Definition at line 690 of file FalloffFactory.cpp.

Referenced by WF93::init(), and WF93::updateTemp().

doublereal m_a

protected

Value of the \( a \) coefficient.

This is the first coefficient in the xml list

Definition at line 696 of file FalloffFactory.cpp.

Referenced by WF93::init(), and WF93::updateTemp().

doublereal m_rt1

protected

Value of inverse of the \( t1 \) coefficient.

This is the second coefficient in the xml list

Definition at line 702 of file FalloffFactory.cpp.

Referenced by WF93::init(), and WF93::updateTemp().

doublereal m_t2

protected

Value of the \( t2 \) coefficient.

This is the third coefficient in the xml list

Definition at line 708 of file FalloffFactory.cpp.

Referenced by WF93::init(), and WF93::updateTemp().

doublereal m_rt3

protected

Value of the inverse of the \( t3 \) coefficient.

This is the 4th coefficient in the xml list

Definition at line 714 of file FalloffFactory.cpp.

Referenced by WF93::init(), and WF93::updateTemp().

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

• FalloffFactory.cpp