teqp::CPA Namespace Reference

Classes
struct	AssociationVariantWrapper
class	CPAAssociation
class	CPACubic
class	CPAEOS

Enumerations
enum class	cubic_flag { not_set , PR , SRK }

Functions
template<typename X >
auto	POW2 (X x)
template<typename X >
auto	POW3 (X x)
template<typename BType , typename TType , typename RhoType , typename VecType >
auto	get_DeltaAB_pure (radial_dist dist, double epsABi, double betaABi, BType b_cubic, TType RT, RhoType rhomolar, const VecType &)
	Function that calculates the association binding strength between site A of molecule i and site B on molecule j.
template<typename BType , typename TType , typename RhoType , typename VecType >
auto	XA_calc_pure (int N_sites, association_classes scheme, radial_dist dist, double epsABi, double betaABi, const BType b_cubic, const TType RT, const RhoType rhomolar, const VecType &molefrac)
auto	get_cubic_flag (const std::string &s)
auto	CPAfactory (const nlohmann::json &j)

Enumeration Type Documentation

cubic_flag

enum class teqp::CPA::cubic_flag

strong

Enumerator
not_set
PR
SRK

Definition at line 114 of file CPA.hpp.

Function Documentation

CPAfactory()

auto teqp::CPA::CPAfactory ( const nlohmann::json & j )

inline

A factory function to return an instantiated CPA instance given the JSON representation of the model

Definition at line 301 of file CPA.hpp.

get_cubic_flag()

auto teqp::CPA::get_cubic_flag ( const std::string & s )

inline

Definition at line 115 of file CPA.hpp.

get_DeltaAB_pure()

template<typename BType , typename TType , typename RhoType , typename VecType >

auto teqp::CPA::get_DeltaAB_pure ( radial_dist dist, double epsABi, double betaABi, BType b_cubic, TType RT, RhoType rhomolar, const VecType &  )

inline

Function that calculates the association binding strength between site A of molecule i and site B on molecule j.

Definition at line 27 of file CPA.hpp.

POW2()

template<typename X >

auto teqp::CPA::POW2

(

X

x

)

Definition at line 17 of file CPA.hpp.

POW3()

template<typename X >

auto teqp::CPA::POW3

(

X

x

)

Definition at line 18 of file CPA.hpp.

XA_calc_pure()

template<typename BType , typename TType , typename RhoType , typename VecType >

auto teqp::CPA::XA_calc_pure ( int N_sites, association_classes scheme, radial_dist dist, double epsABi, double betaABi, const BType b_cubic, const TType RT, const RhoType rhomolar, const VecType & molefrac )

inline

Routine that calculates the fractions of sites Ai not bound to other active sites for pure fluids Some association schemes are explicitly solvable for self-associating compounds, see Huang and Radosz, Ind. Eng. Chem. Res., 29 (11), 1990 So far implemented association schemes : 1A, 2B, 3B, 4C (see Kontogeorgis et al., Ind. Eng. Chem. Res. 2006, 45, 4855 - 4868)

Definition at line 68 of file CPA.hpp.