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FluidComponent Struct Reference

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: 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 SO3quadquad
 orientation quadrature
 
std::shared_ptr< class
TranslationOperator
trans
 translation operator
 
std::shared_ptr< class IdealGasidealGas
 Indep <-> Density converter and entropy calculator.
 
std::shared_ptr< class Fexfex
 Excess functional (in excess to sphere mixture and long-range)
 
std::shared_ptr< struct ScalarEOSeos
 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

Excess functional choices.

Enumerator
ScalarEOS 

Generic hard sphere + weighted density functional constrained to equation of state [28] [33].

FittedCorrelations 

H2O functional from [16] (DEPRECATED)

BondedVoids 

H2O functional from [31].

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)

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.

Isobutanol 

Chlorobenzene.

CarbonDisulfide 

Isobutanol.

DMSO 

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)

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)

Enumerator
LinearSpline 

default and recommended


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