Pressure-dependent reaction rate expressed by logarithmically interpolating between Arrhenius rate expressions at various pressures. More...

#include <RxnRates.h>

Public Member Functions
	Plog ()
	Default constructor. More...

	Plog (const std::multimap< double, Arrhenius > &rates)
	Constructor from Arrhenius rate expressions at a set of pressures. More...

void	update_C (const doublereal *c)
	Update concentration-dependent parts of the rate coefficient. More...

doublereal	updateRC (doublereal logT, doublereal recipT) const
	Update the value the rate constant. More...

void	validate (const std::string &equation)
	Check to make sure that the rate expression is finite over a range of temperatures at each interpolation pressure. More...

std::vector< std::pair< double, Arrhenius > >	rates () const
	Return the pressures and Arrhenius expressions which comprise this reaction. More...

Static Public Member Functions
static int	type ()
	return the rate coefficient type. More...

Protected Attributes
std::map< double, std::pair< size_t, size_t > >	pressures_
	log(p) to (index range) in the rates_ vector More...

std::vector< Arrhenius >	rates_

double	logP_
	log(p) at the current state More...

double	logP1_

double	logP2_
	log(p) at the lower / upper pressure reference More...

size_t	ilow1_
	Indices to the ranges within rates_ for the lower / upper pressure, such that rates_[ilow1_] through rates_[ilow2_] (inclusive) are the rates expressions which are combined to form the rate at the lower reference pressure. More...

size_t	ilow2_

size_t	ihigh1_

size_t	ihigh2_

double	rDeltaP_
	reciprocal of (logP2 - logP1) More...

Detailed Description

Pressure-dependent reaction rate expressed by logarithmically interpolating between Arrhenius rate expressions at various pressures.

Given two rate expressions at two specific pressures:

\( P_1: k_1(T) = A_1 T^{b_1} e^{E_1 / RT} \)
\( P_2: k_2(T) = A_2 T^{b_2} e^{E_2 / RT} \)

The rate at an intermediate pressure \( P_1 < P < P_2 \) is computed as

\[ \log k(T,P) = \log k_1(T) + \bigl(\log k_2(T) - \log k_1(T)\bigr) \frac{\log P - \log P_1}{\log P_2 - \log P_1} \]

Multiple rate expressions may be given at the same pressure, in which case the rate used in the interpolation formula is the sum of all the rates given at that pressure. For pressures outside the given range, the rate expression at the nearest pressure is used.

Definition at line 211 of file RxnRates.h.

Constructor & Destructor Documentation

◆ Plog() [1/2]

Plog ( )

inline

Default constructor.

Definition at line 220 of file RxnRates.h.

◆ Plog() [2/2]

Plog ( const std::multimap< double, Arrhenius > & rates )

explicit

Constructor from Arrhenius rate expressions at a set of pressures.

Definition at line 63 of file RxnRates.cpp.

References Plog::pressures_, and Plog::rates().

Member Function Documentation

◆ type()

static int type ( )

inlinestatic

return the rate coefficient type.

Definition at line 215 of file RxnRates.h.

◆ update_C()

void update_C ( const doublereal * c )

inline

Update concentration-dependent parts of the rate coefficient.

Parameters

c	natural log of the pressure in Pa

Definition at line 227 of file RxnRates.h.

References AssertThrowMsg, Plog::ilow1_, Plog::logP2_, Plog::logP_, Plog::pressures_, and Plog::rDeltaP_.

◆ updateRC()

doublereal updateRC	(	doublereal	logT,
		doublereal	recipT
	)		const

inline

Update the value the rate constant.

This function returns the actual value of the rate constant.

Definition at line 257 of file RxnRates.h.

References Plog::ilow1_, Plog::logP_, and Plog::rDeltaP_.

◆ validate()

void validate ( const std::string & equation )

Check to make sure that the rate expression is finite over a range of temperatures at each interpolation pressure.

This is potentially an issue when one of the Arrhenius expressions at a particular pressure has a negative pre-exponential factor.

Definition at line 91 of file RxnRates.cpp.

Referenced by PlogReaction::validate().

◆ rates()

std::vector< std::pair< double, Arrhenius > > rates ( ) const

Return the pressures and Arrhenius expressions which comprise this reaction.

Definition at line 110 of file RxnRates.cpp.

Referenced by Plog::Plog().

Member Data Documentation

◆ pressures_

std::map<double, std::pair<size_t, size_t> > pressures_

protected

log(p) to (index range) in the rates_ vector

Definition at line 294 of file RxnRates.h.

Referenced by Plog::Plog(), and Plog::update_C().

◆ logP_

double logP_

protected

log(p) at the current state

Definition at line 299 of file RxnRates.h.

Referenced by Plog::update_C(), and Plog::updateRC().

◆ logP2_

double logP2_

protected

log(p) at the lower / upper pressure reference

Definition at line 300 of file RxnRates.h.

Referenced by Plog::update_C().

◆ ilow1_

size_t ilow1_

protected

Indices to the ranges within rates_ for the lower / upper pressure, such that rates_[ilow1_] through rates_[ilow2_] (inclusive) are the rates expressions which are combined to form the rate at the lower reference pressure.

Definition at line 306 of file RxnRates.h.

Referenced by Plog::update_C(), and Plog::updateRC().

◆ rDeltaP_

double rDeltaP_

protected

reciprocal of (logP2 - logP1)

Definition at line 308 of file RxnRates.h.

Referenced by Plog::update_C(), and Plog::updateRC().

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

Public Member Functions

Static Public Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Plog() [1/2]

◆ Plog() [2/2]

Member Function Documentation

◆ type()

◆ update_C()

◆ updateRC()

◆ validate()

◆ rates()

Member Data Documentation

◆ pressures_

◆ logP_

◆ logP2_

◆ ilow1_

◆ rDeltaP_