#include <pcsaft.hpp>

Public Types
using	PCSAFTDipolarContribution = teqp::saft::polar_terms::GrossVrabec::DipolarContributionGrossVrabec
using	PCSAFTQuadrupolarContribution = teqp::saft::polar_terms::GrossVrabec::QuadrupolarContributionGross

Public Member Functions
	PCSAFTMixture (const std::vector< std::string > &names, const Eigen::Array< double, 3, 7 > &a=teqp::saft::PCSAFT::PCSAFTMatrices::GrossSadowski2001::a, const Eigen::Array< double, 3, 7 > &b=teqp::saft::PCSAFT::PCSAFTMatrices::GrossSadowski2001::b, const Eigen::ArrayXXd &kmat={})
	PCSAFTMixture (const std::vector< SAFTCoeffs > &coeffs, const Eigen::Array< double, 3, 7 > &a=teqp::saft::PCSAFT::PCSAFTMatrices::GrossSadowski2001::a, const Eigen::Array< double, 3, 7 > &b=teqp::saft::PCSAFT::PCSAFTMatrices::GrossSadowski2001::b, const Eigen::ArrayXXd &kmat={})
PCSAFTMixture &	operator= (const PCSAFTMixture &)=delete
auto	get_m () const
auto	get_sigma_Angstrom () const
auto	get_epsilon_over_k_K () const
auto	get_kmat () const
auto	get_names () const
auto	get_BibTeXKeys () const
auto	print_info ()
template<typename VecType>
double	max_rhoN (const double T, const VecType &mole_fractions) const
template<class VecType>
auto	R (const VecType &molefrac) const
template<typename TTYPE, typename RhoType, typename VecType>
auto	alphar (const TTYPE &T, const RhoType &rhomolar, const VecType &mole_fractions) const

Protected Member Functions
void	check_kmat (Eigen::Index N)
auto	get_coeffs_from_names (const std::vector< std::string > &the_names)
auto	build_hardchain (const std::vector< SAFTCoeffs > &coeffs, const Eigen::Array< double, 3, 7 > &a, const Eigen::Array< double, 3, 7 > &b)
auto	extract_names (const std::vector< SAFTCoeffs > &coeffs)
auto	build_dipolar (const std::vector< SAFTCoeffs > &coeffs) -> std::optional< PCSAFTDipolarContribution >
auto	build_quadrupolar (const std::vector< SAFTCoeffs > &coeffs) -> std::optional< PCSAFTQuadrupolarContribution >

Protected Attributes
Eigen::ArrayX< double >	m
	number of segments
Eigen::ArrayX< double >	mminus1
	m-1
Eigen::ArrayX< double >	sigma_Angstrom
Eigen::ArrayX< double >	epsilon_over_k
	depth of pair potential divided by Boltzman constant
std::vector< std::string >	names
std::vector< std::string >	bibtex
Eigen::ArrayXXd	kmat
	binary interaction parameter matrix
PCSAFTHardChainContribution	hardchain
std::optional< PCSAFTDipolarContribution >	dipolar
std::optional< PCSAFTQuadrupolarContribution >	quadrupolar

Detailed Description

A class used to evaluate mixtures using PC-SAFT model

This is the classical Gross and Sadowski model from 2001: https://doi.org/10.1021/ie0003887

with the errors fixed as noted in a comment: https://doi.org/10.1021/acs.iecr.9b01515

Definition at line 303 of file pcsaft.hpp.

Member Typedef Documentation

◆ PCSAFTDipolarContribution

using teqp::saft::pcsaft::PCSAFTMixture::PCSAFTDipolarContribution = teqp::saft::polar_terms::GrossVrabec::DipolarContributionGrossVrabec

Definition at line 305 of file pcsaft.hpp.

◆ PCSAFTQuadrupolarContribution

using teqp::saft::pcsaft::PCSAFTMixture::PCSAFTQuadrupolarContribution = teqp::saft::polar_terms::GrossVrabec::QuadrupolarContributionGross

Definition at line 306 of file pcsaft.hpp.

Constructor & Destructor Documentation

◆ PCSAFTMixture() [1/2]

teqp::saft::pcsaft::PCSAFTMixture::PCSAFTMixture	(	const std::vector< std::string > &	names,
		const Eigen::Array< double, 3, 7 > &	a = teqp::saft::PCSAFT::PCSAFTMatrices::GrossSadowski2001::a,
		const Eigen::Array< double, 3, 7 > &	b = teqp::saft::PCSAFT::PCSAFTMatrices::GrossSadowski2001::b,
		const Eigen::ArrayXXd &	kmat = {} )

inline

Definition at line 391 of file pcsaft.hpp.

◆ PCSAFTMixture() [2/2]

teqp::saft::pcsaft::PCSAFTMixture::PCSAFTMixture	(	const std::vector< SAFTCoeffs > &	coeffs,
		const Eigen::Array< double, 3, 7 > &	a = teqp::saft::PCSAFT::PCSAFTMatrices::GrossSadowski2001::a,
		const Eigen::Array< double, 3, 7 > &	b = teqp::saft::PCSAFT::PCSAFTMatrices::GrossSadowski2001::b,
		const Eigen::ArrayXXd &	kmat = {} )

inline

Definition at line 395 of file pcsaft.hpp.

Member Function Documentation

◆ alphar()

template<typename TTYPE, typename RhoType, typename VecType>

auto teqp::saft::pcsaft::PCSAFTMixture::alphar	(	const TTYPE &	T,
		const RhoType &	rhomolar,
		const VecType &	mole_fractions ) const

inline

Definition at line 434 of file pcsaft.hpp.

◆ build_dipolar()

auto teqp::saft::pcsaft::PCSAFTMixture::build_dipolar ( const std::vector< SAFTCoeffs > & coeffs ) -> std::optional< PCSAFTDipolarContribution >

inlineprotected

Definition at line 362 of file pcsaft.hpp.

◆ build_hardchain()

auto teqp::saft::pcsaft::PCSAFTMixture::build_hardchain	(	const std::vector< SAFTCoeffs > &	coeffs,
		const Eigen::Array< double, 3, 7 > &	a,
		const Eigen::Array< double, 3, 7 > &	b )

inlineprotected

Definition at line 334 of file pcsaft.hpp.

◆ build_quadrupolar()

auto teqp::saft::pcsaft::PCSAFTMixture::build_quadrupolar ( const std::vector< SAFTCoeffs > & coeffs ) -> std::optional< PCSAFTQuadrupolarContribution >

inlineprotected

Definition at line 376 of file pcsaft.hpp.

◆ check_kmat()

void teqp::saft::pcsaft::PCSAFTMixture::check_kmat ( Eigen::Index N )

inlineprotected

Definition at line 319 of file pcsaft.hpp.

◆ extract_names()

auto teqp::saft::pcsaft::PCSAFTMixture::extract_names ( const std::vector< SAFTCoeffs > & coeffs )

inlineprotected

Definition at line 355 of file pcsaft.hpp.

◆ get_BibTeXKeys()

auto teqp::saft::pcsaft::PCSAFTMixture::get_BibTeXKeys ( ) const

inline

Definition at line 408 of file pcsaft.hpp.

◆ get_coeffs_from_names()

auto teqp::saft::pcsaft::PCSAFTMixture::get_coeffs_from_names ( const std::vector< std::string > & the_names )

inlineprotected

Definition at line 330 of file pcsaft.hpp.

◆ get_epsilon_over_k_K()

auto teqp::saft::pcsaft::PCSAFTMixture::get_epsilon_over_k_K ( ) const

inline

Definition at line 405 of file pcsaft.hpp.

◆ get_kmat()

auto teqp::saft::pcsaft::PCSAFTMixture::get_kmat ( ) const

inline

Definition at line 406 of file pcsaft.hpp.

◆ get_m()

auto teqp::saft::pcsaft::PCSAFTMixture::get_m ( ) const

inline

Definition at line 403 of file pcsaft.hpp.

◆ get_names()

auto teqp::saft::pcsaft::PCSAFTMixture::get_names ( ) const

inline

Definition at line 407 of file pcsaft.hpp.

◆ get_sigma_Angstrom()

auto teqp::saft::pcsaft::PCSAFTMixture::get_sigma_Angstrom ( ) const

inline

Definition at line 404 of file pcsaft.hpp.

◆ max_rhoN()

template<typename VecType>

double teqp::saft::pcsaft::PCSAFTMixture::max_rhoN	(	const double	T,
		const VecType &	mole_fractions ) const

inline

Definition at line 419 of file pcsaft.hpp.

◆ operator=()

PCSAFTMixture & teqp::saft::pcsaft::PCSAFTMixture::operator= ( const PCSAFTMixture & )

delete

◆ print_info()

auto teqp::saft::pcsaft::PCSAFTMixture::print_info ( )

inline

Definition at line 410 of file pcsaft.hpp.

◆ R()

template<class VecType>

auto teqp::saft::pcsaft::PCSAFTMixture::R ( const VecType & molefrac ) const

inline

Definition at line 429 of file pcsaft.hpp.

Member Data Documentation

◆ bibtex

std::vector<std::string> teqp::saft::pcsaft::PCSAFTMixture::bibtex

protected

Definition at line 312 of file pcsaft.hpp.

◆ dipolar

std::optional<PCSAFTDipolarContribution> teqp::saft::pcsaft::PCSAFTMixture::dipolar

protected

Definition at line 316 of file pcsaft.hpp.

◆ epsilon_over_k

Eigen::ArrayX<double> teqp::saft::pcsaft::PCSAFTMixture::epsilon_over_k

protected

depth of pair potential divided by Boltzman constant

Definition at line 311 of file pcsaft.hpp.

◆ hardchain

PCSAFTHardChainContribution teqp::saft::pcsaft::PCSAFTMixture::hardchain

protected

Definition at line 315 of file pcsaft.hpp.

◆ kmat

Eigen::ArrayXXd teqp::saft::pcsaft::PCSAFTMixture::kmat

protected

binary interaction parameter matrix

Definition at line 313 of file pcsaft.hpp.

◆ m

Eigen::ArrayX<double> teqp::saft::pcsaft::PCSAFTMixture::m

protected

number of segments

Definition at line 308 of file pcsaft.hpp.

◆ mminus1

Eigen::ArrayX<double> teqp::saft::pcsaft::PCSAFTMixture::mminus1

protected

m-1

Definition at line 309 of file pcsaft.hpp.

◆ names

std::vector<std::string> teqp::saft::pcsaft::PCSAFTMixture::names

protected

Definition at line 312 of file pcsaft.hpp.

◆ quadrupolar

std::optional<PCSAFTQuadrupolarContribution> teqp::saft::pcsaft::PCSAFTMixture::quadrupolar

protected

Definition at line 317 of file pcsaft.hpp.

◆ sigma_Angstrom

Eigen::ArrayX<double> teqp::saft::pcsaft::PCSAFTMixture::sigma_Angstrom

protected

Definition at line 310 of file pcsaft.hpp.

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

include/teqp/models/pcsaft.hpp

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Typedef Documentation

◆ PCSAFTDipolarContribution

◆ PCSAFTQuadrupolarContribution

Constructor & Destructor Documentation

◆ PCSAFTMixture() [1/2]

◆ PCSAFTMixture() [2/2]

Member Function Documentation

◆ alphar()

◆ build_dipolar()

◆ build_hardchain()

◆ build_quadrupolar()

◆ check_kmat()

◆ extract_names()

◆ get_BibTeXKeys()

◆ get_coeffs_from_names()

◆ get_epsilon_over_k_K()

◆ get_kmat()

◆ get_m()

◆ get_names()

◆ get_sigma_Angstrom()

◆ max_rhoN()

◆ operator=()

◆ print_info()

◆ R()

Member Data Documentation

◆ bibtex

◆ dipolar

◆ epsilon_over_k

◆ hardchain

◆ kmat

◆ m

◆ mminus1

◆ names

◆ quadrupolar

◆ sigma_Angstrom