FluidMixture Class Reference

Mixture of fluids that provides the total free energy functional for minimization Constructing Fex and IdealGas objects require a FluidMixture reference, to which they add themselves. The FluidMixture object is ready to use after initialize() is called. More...

#include <FluidMixture.h>

Inheritance diagram for FluidMixture:

Classes
struct	Outputs
	Optional outputs for operator() and getFreeEnergy(), retrieve results for all non-null pointers. More...

Public Member Functions
	FluidMixture (const GridInfo &gInfo, const double T=298 *Kelvin)
void	initialize (double P=1.01325 *Bar, double epsBulkOverride=0., double epsInfOverride=0.)
double	getBoilingPressure (double NliqGuess, double NvapGuess, std::vector< double > *Nvap=0) const
unsigned	get_nIndep () const
	get the number of scalar fields used as independent variables
unsigned	get_nDensities () const
	get the total number of site densities
const std::vector< const FluidComponent * > &	getComponents () const
	access component list
void	initState (double scale=0.0, double Elo=-DBL_MAX, double Ehi=+DBL_MAX)
void	loadState (const char *filename)
	Load the state from a single binary file.
void	saveState (const char *filename) const
	Save the state to a single binary file.
double	operator() (const ScalarFieldArray &indep, ScalarFieldArray &Phi_indep, Outputs outputs=Outputs()) const
	Free energy and gradient evaluation. More...
double	getFreeEnergy (Outputs outputs=Outputs()) const
	Get the free energy, densities and moments for the current state. More...
void	step (const ScalarFieldArray &dir, double alpha)
	Advance step along direction dir by scale alpha (interface for minimize())
double	compute (ScalarFieldArray *grad, ScalarFieldArray *Kgrad)
	Return energy at current state, and optionally the gradient (interface for minimize())
double	sync (double x) const
	All processes minimize together; make sure scalars are in sync to round-off error.
Public Member Functions inherited from Minimizable< ScalarFieldArray >
virtual bool	report (int iter)
virtual void	constrain (ScalarFieldArray &)
	Constrain search directions to the space of free directions for minimize.
virtual double	safeStepSize (const ScalarFieldArray &dir) const
	Override to return maximum safe step size along a given direction. Steps can be arbitrarily large by default.
double	minimize (const MinimizeParams &params)
	Minimize this objective function with algorithm controlled by params and return the minimized value.
void	fdTest (const MinimizeParams &params)

Public Attributes
const GridInfo &	gInfo
const double	T
	Temperature.
bool	verboseLog
	print energy components etc. if enabled (off by default)
vector3	Eexternal
	External uniform electric field.
ScalarFieldArray	state
ScalarFieldTilde	rhoExternal
bool	useMFKernel
double	Qtol
	If true, use the mean field kernel for external coulomb interactions as well. More...

Friends
struct	FluidComponent
class	Fmix
struct	BoilingPressureSolver

Detailed Description

Mixture of fluids that provides the total free energy functional for minimization Constructing Fex and IdealGas objects require a FluidMixture reference, to which they add themselves. The FluidMixture object is ready to use after initialize() is called.

Member Function Documentation

double FluidMixture::getBoilingPressure	(	double	NliqGuess,
		double	NvapGuess,
		std::vector< double > *	Nvap = 0
	)		const

Compute the boiling pressure (vapor-liquid equilbirum) at current temperature, given guesses for the total liquid and vapor densities, and optionally retrieve equilibrium vapor densities

double FluidMixture::getFreeEnergy

(

Outputs

outputs = Outputs()

)

const

Get the free energy, densities and moments for the current state.

Parameters

[out]

outputs

optional outputs, see Outputs

Returns

Free energy at current state

void FluidMixture::initialize	(	double	P = 1.01325 *Bar,
		double	epsBulkOverride = 0.,
		double	epsInfOverride = 0.
	)

Call after initializing and adding all the components of the fluid mixture This calculates the bulk equilibrium densities for all components and corresponding chemical potentials so as to achieve pressure P with the specified mole fractions. The initial guess for the densities is taken from FluidComponent::Nbulk, and this may be altered to select a particular phase The dielectric constants for mixtures is estimated as a weighted combination of the components, and may be overriden by non-zero overrides

void FluidMixture::initState	(	double	scale = 0.0,
		double	Elo = -DBL_MAX,
		double	Ehi = +DBL_MAX
	)

Initialize the independent variables

Parameters

scale	scale the state that would produce the equilibrium ideal gas densities by this amount to ge tthe guess
Elo	Lower cap on the individiual molecule energy configurations used in the estimate
Ehi	Upper cap on the individiual molecule energy configurations used in the estimate

double FluidMixture::operator()	(	const ScalarFieldArray &	indep,
		ScalarFieldArray &	Phi_indep,
		Outputs	outputs = Outputs()
	)		const

Free energy and gradient evaluation.

Parameters

[in]	indep	Current value of the independent variables
[out]	Phi_indep	Gradient w.r.t indep at the current value of indep
[out]	outputs	optional outputs, see Outputs

Returns

Free energy difference (compared to uniform fluid) at this value of indep Implemented in FluidMixtureCompute.cpp

Member Data Documentation

double FluidMixture::Qtol

If true, use the mean field kernel for external coulomb interactions as well.

tolerance for unit cell neutrality (default 1e-12)

ScalarFieldTilde FluidMixture::rhoExternal

External charge density. The interaction energy between internal charges and rhoExternal is included in getFreeEnergy() etc. When charged components are present, the unit cell will be neutral including this charge.

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

• fluid/FluidMixture.h