teqp::SAFTpolar Namespace Reference

Classes
class	DipolarContributionGrossVrabec
class	DipolarQuadrupolarContributionVrabecGross
class	GottschalkJIntegral
class	GottschalkKIntegral
class	GubbinsTwuJIntegral
class	GubbinsTwuKIntegral
class	LuckasJIntegral
class	LuckasKIntegral
class	MultipolarContributionGrayGubbins
class	MultipolarContributionGrossVrabec
class	MultipolarContributionGubbinsTwu
struct	MultipolarContributionGubbinsTwuTermsGT
struct	PolarizableArrays
class	QuadrupolarContributionGross

Typedefs
using	multipolar_contributions_variant
	The variant containing the multipolar types that can be provided.

Enumerations
enum class	multipolar_argument_spec { TK_rhoNA3_packingfraction_molefractions , TK_rhoNm3_rhostar_molefractions }
enum class	multipolar_rhostar_approach { kInvalid , use_packing_fraction , calculate_Gubbins_rhostar }

Functions
template<typename X >
auto	differentiable_abs (const X &x)
template<typename Eta , typename MType , typename TType >
auto	get_JDD_2ij (const Eta &eta, const MType &mij, const TType &Tstarij)
	Eq. 10 from Gross and Vrabec.
template<typename Eta , typename MType >
auto	get_JDD_3ijk (const Eta &eta, const MType &mijk)
	Eq. 11 from Gross and Vrabec.
template<typename Eta , typename MType , typename TType >
auto	get_JQQ_2ij (const Eta &eta, const MType &mij, const TType &Tstarij)
	Eq. 12 from Gross and Vrabec, AICHEJ.
template<typename Eta , typename MType >
auto	get_JQQ_3ijk (const Eta &eta, const MType &mijk)
	Eq. 13 from Gross and Vrabec, AICHEJ.
template<typename Eta , typename MType , typename TType >
auto	get_JDQ_2ij (const Eta &eta, const MType &mij, const TType &Tstarij)
	Eq. 16 from Vrabec and Gross, JPCB, 2008. doi: 10.1021/jp072619u.
template<typename Eta , typename MType >
auto	get_JDQ_3ijk (const Eta &eta, const MType &mijk)
	Eq. 17 from Vrabec and Gross, JPCB, 2008. doi: 10.1021/jp072619u.
	NLOHMANN_JSON_SERIALIZE_ENUM (multipolar_rhostar_approach, { {multipolar_rhostar_approach::kInvalid, nullptr}, {multipolar_rhostar_approach::use_packing_fraction, "use_packing_fraction"}, {multipolar_rhostar_approach::calculate_Gubbins_rhostar, "calculate_Gubbins_rhostar"}, }) template< typename type > struct MultipolarContributionGrossVrabecTerms
template<typename KType , typename RhoType , typename Txy >
auto	get_Kijk (const KType &Kint, const RhoType &rhostar, const Txy &Tstarij, const Txy &Tstarik, const Txy &Tstarjk)
template<typename KType , typename RhoType , typename Txy >
auto	get_Kijk_334445 (const KType &Kint, const RhoType &rhostar, const Txy &Tstarij, const Txy &Tstarik, const Txy &Tstarjk)

Typedef Documentation

multipolar_contributions_variant

using teqp::SAFTpolar::multipolar_contributions_variant

Initial value:

 std::variant<
    MultipolarContributionGrossVrabec,
    MultipolarContributionGrayGubbins<GubbinsTwuJIntegral, GubbinsTwuKIntegral>,
    MultipolarContributionGrayGubbins<GottschalkJIntegral, GottschalkKIntegral>,
    MultipolarContributionGrayGubbins<LuckasJIntegral, LuckasKIntegral>,
    MultipolarContributionGubbinsTwu<LuckasJIntegral, LuckasKIntegral>,
    MultipolarContributionGubbinsTwu<GubbinsTwuJIntegral, GubbinsTwuKIntegral>,
    MultipolarContributionGubbinsTwu<GottschalkJIntegral, GottschalkKIntegral>
>

The variant containing the multipolar types that can be provided.

Definition at line 1173 of file polar_terms.hpp.

Enumeration Type Documentation

multipolar_argument_spec

enum class teqp::SAFTpolar::multipolar_argument_spec

strong

Enumerator
TK_rhoNA3_packingfraction_molefractions
TK_rhoNm3_rhostar_molefractions

Definition at line 420 of file polar_terms.hpp.

multipolar_rhostar_approach

enum class teqp::SAFTpolar::multipolar_rhostar_approach

strong

Enumerator
kInvalid
use_packing_fraction
calculate_Gubbins_rhostar

Definition at line 425 of file polar_terms.hpp.

Function Documentation

differentiable_abs()

template<typename X >

auto teqp::SAFTpolar::differentiable_abs ( const X & x )

inline

Definition at line 15 of file correlation_integrals.hpp.

get_JDD_2ij()

template<typename Eta , typename MType , typename TType >

auto teqp::SAFTpolar::get_JDD_2ij	(	const Eta &	eta,
		const MType &	mij,
		const TType &	Tstarij )

Eq. 10 from Gross and Vrabec.

Definition at line 25 of file polar_terms.hpp.

get_JDD_3ijk()

template<typename Eta , typename MType >

auto teqp::SAFTpolar::get_JDD_3ijk	(	const Eta &	eta,
		const MType &	mijk )

Eq. 11 from Gross and Vrabec.

Definition at line 45 of file polar_terms.hpp.

get_JDQ_2ij()

template<typename Eta , typename MType , typename TType >

auto teqp::SAFTpolar::get_JDQ_2ij	(	const Eta &	eta,
		const MType &	mij,
		const TType &	Tstarij )

Eq. 16 from Vrabec and Gross, JPCB, 2008. doi: 10.1021/jp072619u.

Definition at line 94 of file polar_terms.hpp.

get_JDQ_3ijk()

template<typename Eta , typename MType >

auto teqp::SAFTpolar::get_JDQ_3ijk	(	const Eta &	eta,
		const MType &	mijk )

Eq. 17 from Vrabec and Gross, JPCB, 2008. doi: 10.1021/jp072619u.

Definition at line 115 of file polar_terms.hpp.

get_JQQ_2ij()

template<typename Eta , typename MType , typename TType >

auto teqp::SAFTpolar::get_JQQ_2ij	(	const Eta &	eta,
		const MType &	mij,
		const TType &	Tstarij )

Eq. 12 from Gross and Vrabec, AICHEJ.

Definition at line 59 of file polar_terms.hpp.

get_JQQ_3ijk()

template<typename Eta , typename MType >

auto teqp::SAFTpolar::get_JQQ_3ijk	(	const Eta &	eta,
		const MType &	mijk )

Eq. 13 from Gross and Vrabec, AICHEJ.

Definition at line 79 of file polar_terms.hpp.

get_Kijk()

template<typename KType , typename RhoType , typename Txy >

auto teqp::SAFTpolar::get_Kijk	(	const KType &	Kint,
		const RhoType &	rhostar,
		const Txy &	Tstarij,
		const Txy &	Tstarik,
		const Txy &	Tstarjk )

Definition at line 513 of file polar_terms.hpp.

get_Kijk_334445()

template<typename KType , typename RhoType , typename Txy >

auto teqp::SAFTpolar::get_Kijk_334445	(	const KType &	Kint,
		const RhoType &	rhostar,
		const Txy &	Tstarij,
		const Txy &	Tstarik,
		const Txy &	Tstarjk )

Definition at line 521 of file polar_terms.hpp.

NLOHMANN_JSON_SERIALIZE_ENUM()

teqp::SAFTpolar::NLOHMANN_JSON_SERIALIZE_ENUM	(	multipolar_rhostar_approach	,
		{ {multipolar_rhostar_approach::kInvalid, nullptr}, {multipolar_rhostar_approach::use_packing_fraction, "use_packing_fraction"}, {multipolar_rhostar_approach::calculate_Gubbins_rhostar, "calculate_Gubbins_rhostar"}, }	)

Definition at line 432 of file polar_terms.hpp.