Reaktoro  v2.1.1 A unified framework for modeling chemically reactive systems
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< realVx
The corrective molar volume of the phase (in m3/mol).

TypeOp< realVxT
The temperature derivative of the corrective molar volume at constant pressure (in m3/(mol*K)).

TypeOp< realVxP
The pressure derivative of the corrective molar volume at constant temperature (in m3/(mol*Pa)).

TypeOp< realGx
The corrective molar Gibbs energy of the phase (in units of J/mol).

TypeOp< realHx
The corrective molar enthalpy of the phase (in units of J/mol).

TypeOp< realCpx
The corrective molar isobaric heat capacity of the phase (in units of J/(mol*K)).

TypeOp< ArrayXrln_g
The activity coefficients (natural log) of the species in the phase.

TypeOp< ArrayXrln_a
The activities (natural log) of the species in the phase.

TypeOp< StateOfMattersom
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.
ActivityModel, ActivityModelArgs

## ◆ create()

 static auto create ( Index numspecies ) -> ActivityPropsBase
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.

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