Class ComponentElectrolyteCPAAdvanced

java.lang.Object

neqsim.thermo.component.Component

neqsim.thermo.component.ComponentEos

neqsim.thermo.component.ComponentSrk

neqsim.thermo.component.ComponentModifiedFurstElectrolyteEos

neqsim.thermo.component.ComponentElectrolyteCPA

neqsim.thermo.component.ComponentElectrolyteCPAstatoil

neqsim.thermo.component.ComponentElectrolyteCPAAdvanced

All Implemented Interfaces:

Serializable, Cloneable, ComponentCPAInterface, ComponentEosInterface, ComponentInterface, ThermodynamicConstantsInterface

public class ComponentElectrolyteCPAAdvanced
extends ComponentElectrolyteCPAstatoil

Component class for the e-CPA-Advanced electrolyte equation of state.

This class extends ComponentElectrolyteCPAstatoil to use ion-specific, temperature-dependent Born radii from IonParametersAdvanced instead of the default Lennard-Jones diameter for the Born solvation contribution. The key modification is in the calculation of XBorni, which determines the Born contribution to the chemical potential.

In the parent model, the Born parameter is:

$$ X_{Born,i} = \frac{z_i^2}{\sigma_i} $$

where sigma is the Lennard-Jones diameter. In this advanced model:

$$ X_{Born,i} = \frac{z_i^2}{2 \cdot r_{Born,i}(T)} $$

where r_Born is a temperature-dependent Born cavity radius fitted to experimental activity coefficient data. The factor of 2 arises because the parent's Born energy prefactor uses 1/(4*pi*eps0) with diameter, while the standard Born equation uses 1/(8*pi*eps0) with radius.

Version:

$Id: $Id

Author:

Even Solbraa

See Also:

• Serialized Form

Field Summary

Fields

Modifier and Type	Field	Description
private boolean	hasAdvancedParams	Whether this ion has advanced Born parameters in IonParametersAdvanced.
private static final long	serialVersionUID	Serialization version UID.

Fields inherited from class ComponentElectrolyteCPA

cpaon, xsite, xsitedni, xsitedT, xsitedTdT, xsitedV, xsiteOld

Fields inherited from class ComponentModifiedFurstElectrolyteEos

alphai, alphaiT, alphaiV, bornOn, bornterm, dEpsdNi, diElectricdn, diElectricdndT, diElectricdndV, epsi, epsIonici, epsIoniciV, epsiV, ionicCoVolume, lrOn, solventdiElectricdn, solventdiElectricdndT, sr2On, Wi, WiT, XBorni, XLRi

Fields inherited from class ComponentEos

a, aDern, aDerT, aDerTn, aDerTT, aDiffDiffT, aDiffT, Ai, Aij, AiT, alpha, aT, b, bDern, bDerTn, Bi, Bij, dAdndn, dBdndn, delta1, delta2, logger, m, omegaAOverride, sqrtAT

Fields inherited from class Component

acentricFactor, aCPA, AntoineA, AntoineASolid, AntoineB, AntoineBSolid, AntoineC, AntoineCSolid, AntoineD, AntoineE, antoineLiqVapPresType, associationEnergy, associationScheme, associationVolume, attractiveTermNumber, bCPA, calcActivity, componentName, componentNumber, criticalPressure, criticalTemperature, criticalViscosity, criticalVolume, debyeDipoleMoment, dfugdn, dfugdp, dfugdt, dfugdx, dielectricParameter, dqPuredT, dqPuredTdT, elements, epsikSAFT, epsikSAFTVRMie, fugacityCoefficient, gibbsEnergyOfFormation, heatOfVaporizationCoefs, henryCoefParameter, Hsub, idealGasAbsoluteEntropy, idealGasGibbsEnergyOfFormation, index, ionicCharge, isIon, isNormalComponent, isPlusFraction, isTBPfraction, K, lambdaASAFTVRMie, lambdaRSAFTVRMie, lennardJonesEnergyParameter, lennardJonesMolecularDiameter, liquidConductivityParameter, liquidDensityCoefs, liquidViscosityModel, liquidViscosityParameter, matiascopemanParams, matiascopemanParamsPR, matiascopemanParamsUMRPRU, matiascopemanSolidParams, mCPA, meltingPointTemperature, molarMass, mSAFTi, mSAFTVRMie, normalBoilingPoint, normalLiquidDensity, numberOfAssociationSites, numberOfMoles, numberOfMolesInPhase, parachorParameter, paulingAnionicDiameter, qPure, racketZ, referencePotential, referenceStateType, schwartzentruberParams, sigmaSAFTi, sigmaSAFTVRMie, solidCheck, solidDensityCoefs, sphericalCoreRadius, srkacentricFactor, standardDensity, stokesCationicDiameter, surfTensInfluenceParam, triplePointDensity, triplePointPressure, TwuCoonParams, viscosityCorrectionFactor, viscosityFrictionK, voli, x, z

Fields inherited from interface ThermodynamicConstantsInterface

atm, avagadroNumber, boltzmannConstant, electronCharge, faradayConstant, gravity, molarMassAir, normalStateTemperature, pi, planckConstant, R, referencePressure, referenceTemperature, standardStateTemperature, vacumPermittivity

Constructor Summary

Constructors

Constructor	Description
ComponentElectrolyteCPAAdvanced(int number, double TC, double PC, double M, double a, double moles)	Constructor for ComponentElectrolyteCPAAdvanced.
ComponentElectrolyteCPAAdvanced(String name, double moles, double molesInPhase, int compIndex)	Constructor for ComponentElectrolyteCPAAdvanced.

Method Summary

Modifier and Type	Method	Description
ComponentElectrolyteCPAAdvanced	clone()	clone.
void	Finit(PhaseInterface phase, double temp, double pres, double totMoles, double beta, int numberOfComponents, int initType)	Finit.

Methods inherited from class ComponentElectrolyteCPAstatoil

calc_lngi, calc_lngidV, calc_lngij

Methods inherited from class ComponentElectrolyteCPA

calc_hCPAdn, calca, calcb, dFCPAdN, dFCPAdNdN, dFCPAdNdT, dFCPAdNdV, dFCPAdNdXi, dFCPAdNdXidXdV, dFCPAdVdXi, dFCPAdXi, dFCPAdXidni, dFCPAdXidXj, dFdN, dFdNdN, dFdNdT, dFdNdV, getSurfaceTenisionInfluenceParameter, getVolumeCorrection, getXsite, getXsitedni, getXsitedni, getXsitedT, getXsitedTdT, getXsitedV, getXsiteOld, seta, setAttractiveTerm, setb, setXsite, setXsite, setXsitedni, setXsitedni, setXsitedT, setXsitedTdT, setXsitedV, setXsiteOld, setXsiteOld

Methods inherited from class ComponentModifiedFurstElectrolyteEos

calcdiElectricdn, calcdiElectricdndn, calcdiElectricdndT, calcdiElectricdndV, calcGammaLRdn, calcSolventdiElectricdn, calcSolventdiElectricdndn, calcSolventdiElectricdndT, calcXLRdN, dAlphaLRdndn, dEpsdNi, dEpsdNidV, dEpsIonicdNi, dEpsIonicdNidV, dFBorndN, dFBorndNdN, dFBorndNdT, dFLRdN, dFLRdNdN, dFLRdNdT, dFLRdNdV, dFSR2dN, dFSR2dNdN, dFSR2dNdT, dFSR2dNdV, FLRN, getAlphai, getBornVal, getDielectricConstantdn, getEpsi, getEpsIonici, getIonicCoVolume, getSolventDiElectricConstantdn, getXBorni, getXLRi, initFurstParam

Methods inherited from class ComponentSrk

getdQpuredT, getdQpuredTdT, getQpure

Methods inherited from class ComponentEos

alpha, aT, diffalphaT, diffaT, diffdiffalphaT, diffdiffaT, equals, fugcoef, geta, getAder, getaDiffDiffT, getaDiffT, getAi, getAij, getAiT, getAresnTV, getaT, getAttractiveParameter, getAttractiveTerm, getb, getBder, getBi, getBij, getChemicalPotential, getdAdndn, getdAdT, getdAdTdn, getdAdTdT, getdBdndn, getdBdndT, getdBdT, getDeltaEosParameters, getdUdndnSV, getdUdnSV, getdUdSdnV, getdUdVdnS, getOmegaAOverride, hasOmegaAOverride, init, logfugcoefdN, logfugcoefdNi, logfugcoefdP, logfugcoefdT, setAder, setAttractiveParameter, setBder, setdAdndn, setdAdT, setdAdTdn, setdAdTdT, setdBdndn, setdBdndT, setdBdTdT, setOmegaA

Methods inherited from class Component

addMolesChemReac, calcActivity, createComponent, doSolidCheck, fugcoefDiffPresNumeric, fugcoefDiffTempNumeric, getAcentricFactor, getAntoineASolid, getAntoineBSolid, getAntoineCSolid, getAntoineVaporPressure, getAntoineVaporPressuredT, getAntoineVaporTemperature, getAssociationEnergy, getAssociationEnergySAFT, getAssociationEnergySAFTVRMie, getAssociationScheme, getAssociationVolume, getAssociationVolumeSAFT, getAssociationVolumeSAFTVRMie, getAttractiveTermNumber, getCASnumber, getCCsolidVaporPressure, getCCsolidVaporPressuredT, getChemicalPotential, getChemicalPotentialdN, getChemicalPotentialdNTV, getChemicalPotentialdP, getChemicalPotentialdP, getChemicalPotentialdT, getChemicalPotentialdV, getChemicalPotentialIdealReference, getComponentName, getComponentNumber, getComponentType, getCostaldCharacteristicVolume, getCp0, getCpA, getCpB, getCpC, getCpD, getCpE, getCriticalCompressibilityFactor, getCriticalViscosity, getCriticalVolume, getCv0, getDebyeDipoleMoment, getdfugdn, getdfugdp, getdfugdt, getdfugdx, getDielectricConstant, getDielectricConstantdT, getDielectricConstantdTdT, getdrhodN, getElements, getEnthalpy, getEntropy, getEpsikSAFT, getEpsikSAFTVRMie, getFlowRate, getFormulae, getFugacityCoefficient, getFugacitydN, getGibbsEnergy, getGibbsEnergyOfFormation, getGresTP, getHeatOfFusion, getHeatOfVapourization, getHenryCoef, getHenryCoefdT, getHenryCoefParameter, getHID, getHresTP, getHsub, getIdealGasAbsoluteEntropy, getIdealGasEnthalpyOfFormation, getIdealGasGibbsEnergyOfFormation, getIdEntropy, getIndex, getIonicCharge, getIonicDiameter, getK, getLambdaASAFTVRMie, getLambdaRSAFTVRMie, getLennardJonesEnergyParameter, getLennardJonesMolecularDiameter, getLiquidConductivityParameter, getLiquidViscosityModel, getLiquidViscosityParameter, getMatiascopemanParams, getMatiascopemanParams, getMatiascopemanParamsPR, getMatiascopemanParamsUMRPRU, getMatiascopemanSolidParams, getMeltingPointTemperature, getMolality, getMolarity, getMolarMass, getMolarMass, getmSAFTi, getmSAFTVRMie, getName, getNormalBoilingPoint, getNormalBoilingPoint, getNormalLiquidDensity, getNormalLiquidDensity, getNumberOfAssociationSites, getNumberOfmoles, getNumberOfMolesInPhase, getOrginalNumberOfAssociationSites, getParachorParameter, getPaulingAnionicDiameter, getPC, getPC, getPureComponentCpLiquid, getPureComponentCpSolid, getPureComponentHeatOfVaporization, getPureComponentLiquidDensity, getPureComponentSolidDensity, getRacketZ, getRacketZCPA, getRate, getReferenceEnthalpy, getReferencePotential, getReferenceStateType, getSchwartzentruberParams, getSigmaSAFTi, getSigmaSAFTVRMie, getSolidVaporPressure, getSolidVaporPressuredT, getSphericalCoreRadius, getSresTP, getStandardDensity, getStokesCationicDiameter, getSurfTensInfluenceParam, getTC, getTC, getTotalFlowRate, getTriplePointDensity, getTriplePointPressure, getTriplePointTemperature, getTwuCoonParams, getViscosityCorrectionFactor, getViscosityFrictionK, getVoli, getVolumeCorrectionConst, getVolumeCorrectionT, getVolumeCorrectionT_CPA, getx, getz, hasVolumeCorrection, insertComponentIntoDatabase, isHydrateFormer, isHydrocarbon, isInert, isIsHydrateFormer, isIsIon, isIsNormalComponent, isIsPlusFraction, isIsTBPfraction, isWaxFormer, reducedPressure, reducedTemperature, setAcentricFactor, setAntoineASolid, setAntoineBSolid, setAntoineCSolid, setAssociationEnergy, setAssociationEnergySAFT, setAssociationEnergySAFTVRMie, setAssociationScheme, setAssociationVolume, setAssociationVolumeSAFT, setAssociationVolumeSAFTVRMie, setCASnumber, setComponentName, setComponentNumber, setComponentType, setCostaldCharacteristicVolume, setCpA, setCpB, setCpC, setCpD, setCpE, setCriticalCompressibilityFactor, setCriticalViscosity, setCriticalVolume, setDebyeDipoleMoment, setdfugdn, setdfugdp, setdfugdt, setdfugdx, setEpsikSAFT, setEpsikSAFTVRMie, setFormulae, setFugacityCoefficient, setHeatOfFusion, setHenryCoefParameter, setIdealGasEnthalpyOfFormation, setIsAllTypesFalse, setIsHydrateFormer, setIsIon, setIsNormalComponent, setIsPlusFraction, setIsTBPfraction, setK, setLambdaASAFTVRMie, setLambdaRSAFTVRMie, setLennardJonesEnergyParameter, setLennardJonesMolecularDiameter, setLiquidConductivityParameter, setLiquidViscosityModel, setLiquidViscosityParameter, setMatiascopemanParams, setMatiascopemanParams, setMatiascopemanParamsPR, setMatiascopemanSolidParams, setMolarMass, setMolarMass, setmSAFTi, setmSAFTVRMie, setNormalBoilingPoint, setNormalLiquidDensity, setNumberOfAssociationSites, setNumberOfmoles, setNumberOfMolesInPhase, setParachorParameter, setPaulingAnionicDiameter, setPC, setPC, setProperties, setRacketZ, setRacketZCPA, setReferenceEnthalpy, setReferencePotential, setSchwartzentruberParams, setSigmaSAFTi, setSigmaSAFTVRMie, setSolidCheck, setSphericalCoreRadius, setStandardDensity, setStokesCationicDiameter, setSurfTensInfluenceParam, setTC, setTC, setTriplePointTemperature, setTwuCoonParams, setViscosityAssociationFactor, setViscosityFrictionK, setVoli, setVolumeCorrection, setVolumeCorrectionConst, setVolumeCorrectionT, setVolumeCorrectionT_CPA, setWaxFormer, setx, setz

Methods inherited from class Object

finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Methods inherited from interface ComponentEosInterface

aT, diffaT, diffdiffaT, geta, getAder, getaDiffDiffT, getaDiffT, getAi, getAij, getAiT, getaT, getb, getBder, getBi, getBij, getdAdndn, getdAdT, getdAdTdn, getdBdndn, getdBdndT, getdBdT, getDeltaEosParameters, setAder, setBder, setdAdndn, setdAdT, setdAdTdn, setdAdTdT, setdBdndn, setdBdndT, setdBdTdT

Methods inherited from interface ComponentInterface

addMoles, addMolesChemReac, addMolesChemReac, calcActivity, createComponent, doSolidCheck, fugcoef, fugcoefDiffPresNumeric, fugcoefDiffTempNumeric, getAcentricFactor, getAntoineASolid, getAntoineBSolid, getAntoineCSolid, getAntoineVaporPressure, getAntoineVaporPressuredT, getAntoineVaporTemperature, getAssociationEnergy, getAssociationEnergySAFT, getAssociationEnergySAFTVRMie, getAssociationScheme, getAssociationVolume, getAssociationVolumeSAFT, getAssociationVolumeSAFTVRMie, getAttractiveTerm, getAttractiveTermNumber, getCASnumber, getCCsolidVaporPressure, getCCsolidVaporPressuredT, getChemicalPotential, getChemicalPotential, getChemicalPotentialdN, getChemicalPotentialdNTV, getChemicalPotentialdP, getChemicalPotentialdT, getChemicalPotentialdV, getChemicalPotentialIdealReference, getComponentName, getComponentNumber, getComponentType, getCostaldCharacteristicVolume, getCp0, getCpA, getCpB, getCpC, getCpD, getCpE, getCriticalCompressibilityFactor, getCriticalViscosity, getCriticalVolume, getCv0, getDebyeDipoleMoment, getdfugdn, getdfugdp, getdfugdt, getdfugdx, getDielectricConstant, getDielectricConstantdT, getDielectricConstantdTdT, getdrhodN, getElements, getEnthalpy, getEntropy, getEpsikSAFT, getEpsikSAFTVRMie, getFlowRate, getFormulae, getFugacityCoefficient, getGibbsEnergy, getGibbsEnergyOfFormation, getGresTP, getHeatOfFusion, getHeatOfVapourization, getHenryCoef, getHenryCoefdT, getHenryCoefParameter, getHID, getHresTP, getHsub, getIdealGasAbsoluteEntropy, getIdealGasEnthalpyOfFormation, getIdealGasGibbsEnergyOfFormation, getIdEntropy, getIndex, getIonicCharge, getK, getLambdaASAFTVRMie, getLambdaRSAFTVRMie, getLennardJonesEnergyParameter, getLennardJonesMolecularDiameter, getLiquidConductivityParameter, getLiquidViscosityModel, getLiquidViscosityParameter, getLogFugacityCoefficient, getMatiascopemanParams, getMatiascopemanSolidParams, getMeltingPointTemperature, getMolality, getMolarity, getMolarMass, getMolarMass, getmSAFTi, getmSAFTVRMie, getName, getNormalBoilingPoint, getNormalBoilingPoint, getNormalLiquidDensity, getNormalLiquidDensity, getNumberOfAssociationSites, getNumberOfmoles, getNumberOfMolesInPhase, getOrginalNumberOfAssociationSites, getParachorParameter, getPaulingAnionicDiameter, getPC, getPC, getPureComponentCpLiquid, getPureComponentCpSolid, getPureComponentHeatOfVaporization, getPureComponentLiquidDensity, getPureComponentSolidDensity, getRacketZ, getRacketZCPA, getRate, getReferencePotential, getReferenceStateType, getSchwartzentruberParams, getSigmaSAFTi, getSigmaSAFTVRMie, getSolidVaporPressure, getSolidVaporPressuredT, getSphericalCoreRadius, getSresTP, getStokesCationicDiameter, getSurfTensInfluenceParam, getTC, getTC, getTotalFlowRate, getTriplePointDensity, getTriplePointPressure, getTriplePointTemperature, getTwuCoonParams, getViscosityCorrectionFactor, getViscosityFrictionK, getVoli, getVolumeCorrectionConst, getVolumeCorrectionT, getVolumeCorrectionT_CPA, getx, getz, init, insertComponentIntoDatabase, isHydrateFormer, isHydrocarbon, isInert, isIsIon, isIsNormalComponent, isIsPlusFraction, isIsTBPfraction, isWaxFormer, logfugcoefdN, logfugcoefdNi, logfugcoefdP, logfugcoefdT, reducedPressure, reducedTemperature, setAcentricFactor, setAntoineASolid, setAntoineBSolid, setAntoineCSolid, setAssociationEnergy, setAssociationEnergySAFT, setAssociationEnergySAFTVRMie, setAssociationScheme, setAssociationVolume, setAssociationVolumeSAFT, setAssociationVolumeSAFTVRMie, setCASnumber, setComponentName, setComponentNumber, setComponentType, setCostaldCharacteristicVolume, setCpA, setCpB, setCpC, setCpD, setCpE, setCriticalCompressibilityFactor, setCriticalViscosity, setCriticalVolume, setDebyeDipoleMoment, setdfugdn, setdfugdp, setdfugdt, setdfugdx, setEpsikSAFT, setEpsikSAFTVRMie, setFormulae, setFugacityCoefficient, setHeatOfFusion, setHenryCoefParameter, setIdealGasEnthalpyOfFormation, setIsHydrateFormer, setIsIon, setIsNormalComponent, setIsPlusFraction, setIsTBPfraction, setK, setLambdaASAFTVRMie, setLambdaRSAFTVRMie, setLennardJonesEnergyParameter, setLennardJonesMolecularDiameter, setLiquidConductivityParameter, setLiquidViscosityModel, setLiquidViscosityParameter, setMatiascopemanParams, setMatiascopemanParams, setMolarMass, setMolarMass, setmSAFTi, setmSAFTVRMie, setNormalBoilingPoint, setNormalLiquidDensity, setNumberOfAssociationSites, setNumberOfmoles, setNumberOfMolesInPhase, setParachorParameter, setPC, setPC, setProperties, setRacketZ, setRacketZCPA, setReferencePotential, setSchwartzentruberParams, setSigmaSAFTi, setSigmaSAFTVRMie, setSolidCheck, setSphericalCoreRadius, setStokesCationicDiameter, setSurfTensInfluenceParam, setTC, setTC, setTriplePointTemperature, setTwuCoonParams, setViscosityAssociationFactor, setViscosityFrictionK, setVolumeCorrection, setVolumeCorrectionConst, setVolumeCorrectionT, setVolumeCorrectionT_CPA, setWaxFormer, setx, setz

Field Details

serialVersionUID

private static final long serialVersionUID

Serialization version UID.

See Also:

• Constant Field Values

hasAdvancedParams

private boolean hasAdvancedParams

Whether this ion has advanced Born parameters in IonParametersAdvanced.

Constructor Details

ComponentElectrolyteCPAAdvanced

public ComponentElectrolyteCPAAdvanced(String name,
 double moles,
 double molesInPhase,
 int compIndex)

Constructor for ComponentElectrolyteCPAAdvanced.

Parameters:

name - Name of component.

moles - Total number of moles of component.

molesInPhase - Number of moles in phase.

compIndex - Index number of component in phase object component array.

ComponentElectrolyteCPAAdvanced

public ComponentElectrolyteCPAAdvanced(int number,
 double TC,
 double PC,
 double M,
 double a,
 double moles)

Constructor for ComponentElectrolyteCPAAdvanced.

Parameters:

number - a int. Not used.

TC - Critical temperature [K]

PC - Critical pressure [bara]

M - Molar mass

a - Acentric factor

moles - Total number of moles of component.

Method Details

clone

public ComponentElectrolyteCPAAdvanced clone()

clone.

Specified by:

clone in interface ComponentInterface

Overrides:

clone in class ComponentElectrolyteCPAstatoil

Returns:

a ComponentInterface object

Finit

public void Finit(PhaseInterface phase,
 double temp,
 double pres,
 double totMoles,
 double beta,
 int numberOfComponents,
 int initType)

Finit.

Specified by:

Finit in interface ComponentInterface

Overrides:

Finit in class ComponentModifiedFurstElectrolyteEos

Parameters:

phase - a PhaseInterface object

temp - a double

pres - a double

totMoles - a double

beta - a double

numberOfComponents - a int

initType - a int