teqp::association::Association Class Reference

#include <association.hpp>

Classes
struct	IndexMapper

Public Types
using	CompSite = std::tuple<std::size_t, std::string>
using	CompCIndex = std::tuple<std::size_t, std::size_t>

Public Member Functions
	Association (const Eigen::ArrayXd &b_m3mol, const Eigen::ArrayXd &beta, const Eigen::ArrayXd &epsilon_Jmol, const std::vector< std::vector< std::string > > &molecule_sites, const AssociationOptions &options)
template<typename TType , typename RhoType , typename MoleFracsType >
auto	get_Delta (const TType &T, const RhoType &rhomolar, const MoleFracsType &molefracs) const
template<typename TType , typename RhoType , typename MoleFracsType , typename XType >
auto	successive_substitution (const TType &T, const RhoType &rhomolar, const MoleFracsType &molefracs, const XType &X_init) const
template<typename TType , typename RhoType , typename MoleFracsType >
auto	alphar (const TType &T, const RhoType &rhomolar, const MoleFracsType &molefracs) const
	Calculate the contribution \(\alpha = a/(RT)\), where the Helmholtz energy \(a\) is on a molar basis, making \(\alpha\) dimensionless.
nlohmann::json	get_assoc_calcs (double T, double rhomolar, const Eigen::ArrayXd &mole_fractions) const
	Get things from the association calculations for debug purposes.

Public Attributes
const Eigen::ArrayXd	b_m3mol
	The covolume b, in m^3/mol.
const Eigen::ArrayXd	beta
	The volume factor, dimensionless.
const Eigen::ArrayXd	epsilon_Jmol
	The association energy of each molecule, in J/mol.
const AssociationOptions	options
const IndexMapper	mapper
const Eigen::ArrayXXi	D
const radial_dist	m_radial_dist

Detailed Description

Definition at line 49 of file association.hpp.

Member Typedef Documentation

CompCIndex

using teqp::association::Association::CompCIndex = std::tuple<std::size_t, std::size_t>

Definition at line 52 of file association.hpp.

CompSite

using teqp::association::Association::CompSite = std::tuple<std::size_t, std::string>

Definition at line 51 of file association.hpp.

Constructor & Destructor Documentation

Association()

teqp::association::Association::Association ( const Eigen::ArrayXd & b_m3mol, const Eigen::ArrayXd & beta, const Eigen::ArrayXd & epsilon_Jmol, const std::vector< std::vector< std::string > > & molecule_sites, const AssociationOptions & options )

inline

Definition at line 147 of file association.hpp.

Member Function Documentation

alphar()

template<typename TType , typename RhoType , typename MoleFracsType >

auto teqp::association::Association::alphar ( const TType & T, const RhoType & rhomolar, const MoleFracsType & molefracs ) const

inline

Calculate the contribution \(\alpha = a/(RT)\), where the Helmholtz energy \(a\) is on a molar basis, making \(\alpha\) dimensionless.

Definition at line 237 of file association.hpp.

get_assoc_calcs()

nlohmann::json teqp::association::Association::get_assoc_calcs ( double T, double rhomolar, const Eigen::ArrayXd & mole_fractions ) const

inline

Get things from the association calculations for debug purposes.

Definition at line 269 of file association.hpp.

get_Delta()

template<typename TType , typename RhoType , typename MoleFracsType >

auto teqp::association::Association::get_Delta ( const TType & T, const RhoType & rhomolar, const MoleFracsType & molefracs ) const

inline

Build the Delta matrix, where entries are given by

\[ \Delta_{IJ} = ... \]

Definition at line 157 of file association.hpp.

successive_substitution()

template<typename TType , typename RhoType , typename MoleFracsType , typename XType >

auto teqp::association::Association::successive_substitution ( const TType & T, const RhoType & rhomolar, const MoleFracsType & molefracs, const XType & X_init ) const

inline

Definition at line 195 of file association.hpp.

Member Data Documentation

b_m3mol

const Eigen::ArrayXd teqp::association::Association::b_m3mol

The covolume b, in m^3/mol.

Definition at line 139 of file association.hpp.

beta

const Eigen::ArrayXd teqp::association::Association::beta

The volume factor, dimensionless.

Definition at line 140 of file association.hpp.

D

const Eigen::ArrayXXi teqp::association::Association::D

Definition at line 144 of file association.hpp.

epsilon_Jmol

const Eigen::ArrayXd teqp::association::Association::epsilon_Jmol

The association energy of each molecule, in J/mol.

Definition at line 141 of file association.hpp.

m_radial_dist

const radial_dist teqp::association::Association::m_radial_dist

Definition at line 145 of file association.hpp.

mapper

const IndexMapper teqp::association::Association::mapper

Definition at line 143 of file association.hpp.

options

const AssociationOptions teqp::association::Association::options

Definition at line 142 of file association.hpp.

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

• include/teqp/models/association/association.hpp