Named fluid components for which bulk properties / geometries / excess functionals are available. More...

#include <FluidComponent.h>

Public Types
enum	Name { H2O, CHCl3, CCl4, CH3CN, DMC, EC, PC, DMF, THF, EthylEther, Chlorobenzene, Isobutanol, CarbonDisulfide, DMSO, CH2Cl2, Ethanol, Methanol, Octanol, Glyme, EthyleneGlycol, CustomSolvent, Sodium, HydratedSodium, Potassium, HydratedPotassium, Hydronium, HydratedHydronium, CustomCation, Chloride, Fluoride, Perchlorate, Hydroxide, HydratedHydroxide, CustomAnion }
	Component names. More...

enum	Type { Solvent, Cation, Anion }
	Type of component - used to determine role of component in simpler PCMs.

enum	Functional { ScalarEOS, FittedCorrelations, BondedVoids, MeanFieldLJ, FunctionalNone }
	Excess functional choices. More...

enum	Representation { Pomega, PsiAlpha, MuEps }
	Ideal gas representation (does not affect simple fluids which always use IdealGasMonoatomic) More...

enum	TranslationMode { ConstantSpline, LinearSpline, Fourier }

Public Member Functions
double	pureNbulk (double T) const
	get density of solvent component in the pure phase at temperature T (returns 1 mol/liter for ions)

	FluidComponent (Name name, double T, Functional functional)
	set default properties

void	addToFluidMixture (class FluidMixture *fluidMixture)
	Initialize fex, idealGas and register with fluidMixture.

Static Public Member Functions
static Type	getType (Name name)

Public Attributes
const Name	name

const Type	type

const Functional	functional

double	epsLJ
	Lennard-Jones well depth for mean-field LJ functional.

enum FluidComponent::Representation	representation

S2quadType	s2quadType
	Quadrature on S2 that generates the SO(3) quadrature (default: Octahedron) HACK: Kendra made default 7design24.

unsigned	quad_nBeta

unsigned	quad_nAlpha

unsigned	quad_nGamma
	Subdivisions for euler angle outer-product quadrature.

enum FluidComponent::TranslationMode	translationMode
	type of translation operator used for sampling rigid molecule geometry

double	epsBulk
	bulk dielectric constant

double	Nbulk
	bulk number-density of molecules in bohr^-3 (used as initial guess in mixtures)

double	pMol
	dipole moment of each molecule in e-bohr

double	epsInf
	optical-frequency dielectric constant

double	Pvap
	vapor pressure in Eh/bohr^3

double	sigmaBulk
	bulk surface tension in Eh/bohr^2

double	Rvdw
	effective van der Waals radius of liquid (derived from equation of state) in bohrs

double	Res
	electrostatic radius of solvent (derived from nonlocal response) in bohrs

double	Nnorm
	If Nnorm>=0, this component is switched to the canonical ensemble (number fixed to Nnorm)

Molecule	molecule

std::shared_ptr< class SO3quad >	quad
	orientation quadrature

std::shared_ptr< class TranslationOperator >	trans
	translation operator

std::shared_ptr< class IdealGas >	idealGas
	Indep <-> Density converter and entropy calculator.

std::shared_ptr< class Fex >	fex
	Excess functional (in excess to sphere mixture and long-range)

std::shared_ptr< struct ScalarEOS >	eos
	Equation of states for ScalarEOS functionals.

unsigned	offsetIndep
	Offset to the independent variables of this component.

unsigned	offsetDensity
	Offset to the site densities that belong to this component.

Detailed Description

Named fluid components for which bulk properties / geometries / excess functionals are available.

Member Enumeration Documentation

enum FluidComponent::Functional

Excess functional choices.

Enumerator
ScalarEOS	Generic hard sphere + weighted density functional constrained to equation of state based on [R. Sundararaman and T.A. Arias, arXiv:1302.0026].
FittedCorrelations	H2O functional from [J. Lischner and T. A. Arias, J. Phys. Chem. B 114, 1946 (2010)] (DEPRECATED)
BondedVoids	H2O functional from [R. Sundararaman, K. Letchworth-Weaver and T.A. Arias, J. Chem. Phys. 137, 044107 (2012)].
MeanFieldLJ	Hard sphere + mean field Lennard-Jones perturbation (useful for ions in solution)
FunctionalNone	No excess functional beyond hard spheres / electrostatics (or fex may be initialized manually)

enum FluidComponent::Name

Component names.

Enumerator
H2O	Water.
CHCl3	Chloroform.
CCl4	Carbon tetrachloride.
CH3CN	Acetonitrile.
DMC	Dimethyl carbonate.
EC	Ethylene carbonate.
PC	Propylene carbonate.
DMF	Dimethylformamide.
THF	Tetrahydrofuran.
EthylEther	Diethyl ether (http://en.wikipedia.org/wiki/Diethyl_ether_(data_page))
Isobutanol	(http://en.wikipedia.org/wiki/Chlorobenzene)
CarbonDisulfide	(http://en.wikipedia.org/wiki/Isobutanol)
DMSO	(http://en.wikipedia.org/wiki/Carbon_disulfide),
CH2Cl2	Dimethyl sulfoxide.
Ethanol	Dichloromethane (methyl chloride)
CustomSolvent	Custom solvent (molecule and other parameters initialized manually)
Sodium	Na+.
HydratedSodium	Na+ cluster with 6 octahedrally coordinated H2O molecules.
Potassium	K+.
HydratedPotassium	K+ cluster with 6 octahedrally coordinated H2O molecules.
Hydronium	H3O+.
HydratedHydronium	H3O+ cluster with 4 H2O molecules.
CustomCation	Custom cation (molecule and other parameters initialized manually)
Chloride	Cl-.
Fluoride	Fl-.
Perchlorate	ClO4-.
Hydroxide	OH-.
HydratedHydroxide	OH- cluster with 4 H2O molecules.
CustomAnion	Custom anion (molecule and other parameters initialized manually)

enum FluidComponent::Representation

Ideal gas representation (does not affect simple fluids which always use IdealGasMonoatomic)

Enumerator
Pomega	directly work with orientation probability density
PsiAlpha	site-potential representation
MuEps	multipole density representation truncated at l=1 (default)

enum FluidComponent::TranslationMode

Enumerator
LinearSpline	default and recommended

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

fluid/FluidComponent.h

Public Types

Public Member Functions

Static Public Member Functions

Public Attributes

Detailed Description

Member Enumeration Documentation