ActivityPropsBase< TypeOp > Struct Template Reference

The base type for the primary activity and corrective thermodynamic properties of a phase. More...

#include <ActivityProps.hpp>

Public Member Functions
auto	operator= (real value) -> ActivityPropsBase &
	Assign a common value to all properties in this ActivityPropsBase object.
template<template< typename > typename OtherTypeOp>
auto	operator= (const ActivityPropsBase< OtherTypeOp > &other) -> ActivityPropsBase &
	Convert this ActivityPropsBase object into another.
template<template< typename > typename OtherTypeOp>
	operator ActivityPropsBase< OtherTypeOp > ()
	Convert this ActivityPropsBase object into another.
template<template< typename > typename OtherTypeOp>
	operator ActivityPropsBase< OtherTypeOp > () const
	Convert this ActivityPropsBase object into another.

Static Public Member Functions
static auto	create (Index numspecies) -> ActivityPropsBase< TypeOp >
	Create a ActivityPropsBase object with given number of species. More...

Public Attributes
TypeOp< real >	Vx
	The corrective molar volume of the phase (in m³/mol).
TypeOp< real >	VxT
	The derivative of the corrective molar volume with respect to temperature at constant pressure and species mole fractions (in m³/(mol⋅K)).
TypeOp< real >	VxP
	The derivative of the corrective molar volume with respect to pressure at constant temperature and species mole fractions (in m³/(mol⋅Pa)).
TypeOp< ArrayXr >	Vxi
	The derivatives of the corrective molar volume with respect to species mole fractions at constant temperature and pressure (in m³/mol).
TypeOp< real >	Gx
	The corrective molar Gibbs energy of the phase (in units of J/mol).
TypeOp< real >	Hx
	The corrective molar enthalpy of the phase (in units of J/mol).
TypeOp< real >	Cpx
	The corrective molar isobaric heat capacity of the phase (in units of J/(mol⋅K)).
TypeOp< ArrayXr >	ln_g
	The activity coefficients (natural log) of the species in the phase.
TypeOp< ArrayXr >	ln_a
	The activities (natural log) of the species in the phase.
TypeOp< StateOfMatter >	som
	The state of matter of the phase.
TypeOp< Map< String, Any > >	extra
	The extra data produced by an activity model that may be reused by subsequent models within a chained activity model.

Detailed Description

template<template< typename > typename TypeOp>
struct Reaktoro::ActivityPropsBase< TypeOp >

The base type for the primary activity and corrective thermodynamic properties of a phase.

Thermodynamic properties for a phase, such as internal energy, enthalpy, Gibbs energy, entropy, and volume can be broken down into ideal and corrective contributions. Let us denote by \(M\) one of these properties. The previous statement implies that:

\[M=\sum_{i=1}^{\mathrm{N}}x_{i}M_{i}^{\circ}+M^{\mathrm{x}},\]

with the first term being the ideal contribution and the second term, \(M^{\mathrm{x}}\), being the corrective contribution, where \(x_{i}\) and \(M_{i}^{\circ}\) are, respectively, the mole fraction and respective standard molar property of the \(i\)-th species in the phase.

Thus, corrective thermodynamic properties are those that need to be added to their ideal counterpart to obtain more correct values that take into account the non-ideal thermodynamic behavior of phases. The word corrective is adopted in Reaktoro to mean either excess or residual properties.

Note

The corrective property \(M^{\mathrm{x}}\) may sometimes be the actual complete property of the phase, i.e., \(M^{\mathrm{x}} \equiv M\). For example, for gaseous phases in which the partial molar volumes of the species are conventionally zero, \(V_{i}^{\circ}=0\), the corrective molar volume, \(V^{\mathrm{x}}\), must be set as the total molar volume of the phase.

See also

ActivityModel, ActivityModelArgs

Member Function Documentation

create()

static auto create ( Index  numspecies ) -> ActivityPropsBase<TypeOp>

inlinestatic

Create a ActivityPropsBase object with given number of species.

This static method is needed, instead of a constructor, which would prevent aggregate initialization of this struct.

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

• Reaktoro/Core/ActivityProps.hpp