Lennard Jones fluid treated as a mean field perturbation about a soft FMT core. More...

#include <Fex_LJ.h>

Inheritance diagram for Fex_LJ:

Public Member Functions
	Fex_LJ (const FluidMixture , const FluidComponent , double eps, double sigmaOverride=0.0)

double	compute (const ScalarFieldTilde Ntilde, ScalarFieldTilde Phi_Ntilde) const

double	computeUniform (const double N, double Phi_N) const

Public Member Functions inherited from Fex
	Fex (const FluidMixture , const FluidComponent )

Friends
class	Fmix_LJ

Additional Inherited Members
Public Attributes inherited from Fex
const Molecule &	molecule

const GridInfo &	gInfo

const double	T

Detailed Description

Lennard Jones fluid treated as a mean field perturbation about a soft FMT core.

Constructor & Destructor Documentation

◆ Fex_LJ()

Fex_LJ::Fex_LJ	(	const FluidMixture *	,
		const FluidComponent *	,
		double	eps,
		double	sigmaOverride = `0.0`
	)

Create a fluid of Lennard-Jones particles with well-depth eps The range parameter sigma is set to the hard sphere diameter of the first site

Member Function Documentation

◆ compute()

double Fex_LJ::compute	(	const ScalarFieldTilde *	Ntilde,
		ScalarFieldTilde *	Phi_Ntilde
	)		const

virtual

Return the excess free energy given the reciprocal space site densities and accumulate the gradient (functional derivative) w.r.t them in Phi_Ntilde

Implements Fex.

◆ computeUniform()

double Fex_LJ::computeUniform	(	const double *	N,
		double *	Phi_N
	)		const

virtual

Return the uniform fluid excess free energy density given the site densities N and accumulate the derivative w.r.t them in Phi_N. This MUST return the result corresponding to calling compute() with a uniform scalar field. This is called several times during FluidMixture::initialize() to get the desired bulk properties

Implements Fex.

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

fluid/Fex_LJ.h

Public Member Functions