teqp::squarewell::EspindolaHeredia2009 Class Reference

#include <squarewell.hpp>

Public Member Functions
	EspindolaHeredia2009 (double lambda)
template<typename MoleFracType >
double	R (const MoleFracType &) const
auto	get_lambda () const
	Return the lambda parameter.
template<typename TType , typename RhoType , typename MoleFracType >
auto	alphar (const TType &Tstar, const RhoType &rhostar, const MoleFracType &) const

Detailed Description

Rodolfo Espíndola-Heredia, Fernando del Río and Anatol Malijevsky Optimized equation of the state of the square-well fluid of variable range based on a fourth-order free-energy expansion J. Chem. Phys. 130, 024509 (2009); https://doi.org/10.1063/1.3054361

\[ V(r) = \left\lbrace \begin{array}{cc} \infty & r < \sigma \\ -\varepsilon & \sigma < r < \lambda\sigma \\ 0 & r > \lambda \sigma \end{array}\right. \]

Note: if needed, all the terms that don't depend on T or rho could be pre-calculated at model initialization for a small speed boost

Definition at line 31 of file squarewell.hpp.

Constructor & Destructor Documentation

EspindolaHeredia2009()

teqp::squarewell::EspindolaHeredia2009::EspindolaHeredia2009 ( double lambda )

inline

Definition at line 172 of file squarewell.hpp.

Member Function Documentation

alphar()

template<typename TType , typename RhoType , typename MoleFracType >

auto teqp::squarewell::EspindolaHeredia2009::alphar ( const TType & Tstar, const RhoType & rhostar, const MoleFracType &  ) const

inline

Parameters

Tstar	\(T^*=T/(\epsilon/k) \)
rhostar	\(\rho^*=\rho_{\rm N}\sigma^3 \)

Note

mole fractions must be provided, but are ignored in this case

Definition at line 189 of file squarewell.hpp.

get_lambda()

auto teqp::squarewell::EspindolaHeredia2009::get_lambda ( ) const

inline

Return the lambda parameter.

Definition at line 179 of file squarewell.hpp.

R()

template<typename MoleFracType >

double teqp::squarewell::EspindolaHeredia2009::R ( const MoleFracType & ) const

inline

Definition at line 176 of file squarewell.hpp.

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

• include/teqp/models/model_potentials/squarewell.hpp