Class PhasePitzer

java.lang.Object

neqsim.thermo.phase.Phase

neqsim.thermo.phase.PhaseGE

neqsim.thermo.phase.PhasePitzer

All Implemented Interfaces:

Serializable, Cloneable, PhaseGEInterface, PhaseInterface, ThermodynamicConstantsInterface

public class PhasePitzer
extends PhaseGE

Phase implementation for the Pitzer activity coefficient model.

Author:

esol

See Also:

• Serialized Form

Field Summary

Fields

Modifier and Type	Field	Description
private double[][]	beta0
private double[][]	beta0T1	T-dependent coefficients for beta0: beta0(T) = beta0_25 + T1*(1/T-1/Tr) + T2*ln(T/Tr).
private double[][]	beta0T2
private double[][]	beta1
private double[][]	beta1T1	T-dependent coefficients for beta1.
private double[][]	beta1T2
private double[][]	beta2	Second virial coefficient for 2-2 electrolytes (Harvie & Weare 1984).
private double[][]	cphi
private double[][]	cphiT1	T-dependent coefficients for Cphi.
private double[][]	cphiT2
private static final org.apache.logging.log4j.Logger	logger	Logger object for class.
private boolean	parametersLoaded	Whether parameters have been loaded from database.
private double[][][]	psi	Ternary mixing parameter psi (cation-cation-anion or anion-anion-cation).
private static final long	serialVersionUID	Serialization version UID.
private double[][]	theta	Cation-cation or anion-anion mixing parameter theta (Harvie & Weare 1984).

Fields inherited from class PhaseGE

mixRule, mixSelect

Fields inherited from class Phase

beta, calcMolarVolume, chemSyst, componentArray, diElectricConstant, mixingRuleType, molarVolume, numberOfComponents, numberOfMolesInPhase, phaseVolume, physicalPropertyHandler, pressure, pt, refPhase, temperature, thermoPropertyModelName, useVolumeCorrection, 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
PhasePitzer()	Constructor for PhasePitzer.

Method Summary

Modifier and Type	Method	Description
void	addComponent(String name, double moles, double molesInPhase, int compNumber)	Add component to component array and update moles variables.
double	getActivityCoefficient(int k)	getActivityCoefficient.
double	getBeta0ij(int i, int j)	Get beta0 parameter.
double	getBeta0ij(int i, int j, double TK)	Get T-dependent beta0 parameter.
double	getBeta1ij(int i, int j)	Get beta1 parameter.
double	getBeta1ij(int i, int j, double TK)	Get T-dependent beta1 parameter.
double	getBeta2ij(int i, int j)	Get beta2 parameter for 2-2 electrolytes.
double	getCp()	method to return specific heat capacity (Cp).
double	getCphiij(int i, int j)	Get Cphi parameter.
double	getCphiij(int i, int j, double TK)	Get T-dependent Cphi parameter.
double	getCpres()	getCpres.
double	getCv()	method to return specific heat capacity (Cv).
double	getCvres()	getCvres.
double	getDensity()	Get density of a phase note: does not use Peneloux volume correction.
double	getExcessGibbsEnergy(PhaseInterface phase, int numberOfComponents, double temperature, double pressure, PhaseType pt)	getExcessGibbsEnergy.
double	getHresdP()	getHresdP.
double	getHresTP()	getHresTP.
double	getIonicStrength()	Calculate ionic strength.
double	getPsiijk(int i, int j, int k)	Get psi ternary mixing parameter.
double	getSolventWeight()	Get mass of solvent in kilograms.
double	getSresTP()	getSresTP.
double	getSresTV()	getSresTV.
double	getThetaij(int i, int j)	Get theta mixing parameter for same-sign ion pair.
boolean	isParametersLoaded()	Returns whether parameters have been loaded from database.
void	loadParametersFromDatabase()	Loads Pitzer binary parameters from the PitzerParameters database table.
double	molarVolume(double pressure, double temperature, double A, double B, PhaseType pt)	molarVolume.
void	setAlpha(double[][] alpha)	setAlpha.
void	setBeta0T(int i, int j, double t1, double t2)	Set T-dependent coefficients for beta0 (Silvester-Pitzer form).
void	setBeta1T(int i, int j, double t1, double t2)	Set T-dependent coefficients for beta1 (Silvester-Pitzer form).
void	setBeta2(int i, int j, double value)	Set beta2 parameter for 2-2 electrolytes.
void	setBinaryParameters(int i, int j, double b0, double b1, double c)	Set binary Pitzer parameters.
void	setCphiT(int i, int j, double t1, double t2)	Set T-dependent coefficients for Cphi (Silvester-Pitzer form).
void	setDij(double[][] Dij)	setDij.
void	setDijT(double[][] DijT)	setDijT.
void	setMixingRule(MixingRuleTypeInterface mr)	setMixingRule.
void	setPsi(int i, int j, int k, double value)	Set psi ternary mixing parameter.
void	setTheta(int i, int j, double value)	Set theta mixing parameter for same-sign ion pair.

Methods inherited from class PhaseGE

getActivityCoefficientInfDil, getActivityCoefficientInfDilWater, getActivityCoefficientSymetric, getEnthalpy, getEntropy, getJouleThomsonCoefficient, getMixingRule, getMolarVolume, getSoundSpeed, getZ, init, init, resetMixingRule, setMixingRuleGEModel

Methods inherited from class Phase

addComponent, addMoles, addMolesChemReac, calcA, calcA, calcAi, calcAij, calcAiT, calcAT, calcB, calcBi, calcBij, calcDiElectricConstant, calcDiElectricConstantdT, calcDiElectricConstantdTdT, calcMolarVolume, calcR, clone, dFdT, dFdTdT, dFdTdV, dFdV, dFdVdV, equals, fb, FB, fBB, FBB, FBD, FBT, fBV, FBV, FD, FDT, FDV, Fn, FnB, FnV, FT, FTT, FTV, fv, FV, fVV, FVV, gb, gBB, gBV, geta, getA, getActivityCoefficient, getActivityCoefficient, getActivityCoefficientUnSymetric, getAiT, getAlpha0_EOSCG, getAlpha0_GERG2008, getAlpha0_Leachman, getAlpha0_Leachman, getAlpha0_Vega, getAlphares_EOSCG, getAlphares_GERG2008, getAlphares_Leachman, getAlphares_Leachman, getAlphares_Vega, getAntoineVaporPressure, getAT, getATT, getb, getB, getBeta, getBi, getComponent, getComponent, getcomponentArray, getComponentNames, getComponents, getComponentWithIndex, getComposition, getCompressibilityX, getCompressibilityY, getCorrectedVolume, getCp, getCp0, getCv, getDensity, getDensity_AGA8, getDensity_EOSCG, getDensity_GERG2008, getDensity_Leachman, getDensity_Leachman, getDensity_Vega, getDielectricConstant, getdPdrho, getdPdTVn, getdPdVTn, getdrhodN, getdrhodP, getdrhodT, getEnthalpy, getEnthalpydP, getEnthalpydT, getEntropy, getEntropydP, getEntropydT, getExcessGibbsEnergy, getExcessGibbsEnergySymetric, getFlowRate, getFugacity, getFugacity, getg, getGamma, getGibbsEnergy, getGresTP, getHelmholtzEnergy, getHID, getInfiniteDiluteFugacity, getInfiniteDiluteFugacity, getInitType, getInternalEnergy, getInternalEnergy, getIsobaricThermalExpansivity, getIsothermalCompressibility, getJouleThomsonCoefficient, getKappa, getLogActivityCoefficient, getLogInfiniteDiluteFugacity, getLogInfiniteDiluteFugacity, getLogPureComponentFugacity, getLogPureComponentFugacity, getMass, getMeanIonicActivity, getMixGibbsEnergy, getMixingRuleType, getModelName, getMolalMeanIonicActivity, getMolarComposition, getMolarMass, getMolarMass, getMolarVolume, getMoleFraction, getNumberOfComponents, getNumberOfIonicComponents, getNumberOfMolecularComponents, getNumberOfMolesInPhase, getOsmoticCoefficient, getOsmoticCoefficientOfWater, getOsmoticCoefficientOfWaterMolality, getpH, getpH, getPhase, getPhysicalProperties, getPhysicalPropertyModel, getPressure, getPressure, getProperties_EOSCG, getProperties_GERG2008, getProperties_Leachman, getProperties_Leachman, getProperties_Vega, getPseudoCriticalPressure, getPseudoCriticalTemperature, getPureComponentFugacity, getPureComponentFugacity, getRefPhase, getRefPhase, getSoundSpeed, getTemperature, getTemperature, getThermalConductivity, getThermalConductivity, getThermoPropertyModelName, getTotalVolume, getType, getViscosity, getViscosity, getVolume, getVolume, getWaterDensity, getWtFrac, getWtFrac, getWtFraction, getWtFractionOfWaxFormingComponents, getZvolcorr, groupTBPfractions, gV, gVV, hasComponent, hasPlusFraction, hasTBPFraction, initPhysicalProperties, initPhysicalProperties, initRefPhases, initRefPhases, isConstantPhaseVolume, isMixingRuleDefined, normalize, removeComponent, resetPhysicalProperties, setAttractiveTerm, setBeta, setComponentArray, setConstantPhaseVolume, setEmptyFluid, setInitType, setMolarVolume, setMoleFractions, setNumberOfComponents, setParams, setPhysicalProperties, setPhysicalPropertyModel, setPpm, setPressure, setProperties, setRefPhase, setRefPhase, setTemperature, setTotalVolume, setType, useVolumeCorrection, useVolumeCorrection

Methods inherited from class Object

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

Methods inherited from interface PhaseInterface

addMolesChemReac, getGamma2, getPhaseFraction, getPhaseTypeName, hasComponent, hasIons, init, init, initPhysicalProperties, isAsphalteneRich, setMixingRule, setPhaseTypeName, setPhysicalProperties

Field Details

serialVersionUID

private static final long serialVersionUID

Serialization version UID.

See Also:

• Constant Field Values

logger

private static final org.apache.logging.log4j.Logger logger

Logger object for class.

beta0

private double[][] beta0

beta1

private double[][] beta1

cphi

private double[][] cphi

beta2

private double[][] beta2

Second virial coefficient for 2-2 electrolytes (Harvie & Weare 1984).

theta

private double[][] theta

Cation-cation or anion-anion mixing parameter theta (Harvie & Weare 1984).

psi

private double[][][] psi

Ternary mixing parameter psi (cation-cation-anion or anion-anion-cation).

beta0T1

private double[][] beta0T1

T-dependent coefficients for beta0: beta0(T) = beta0_25 + T1*(1/T-1/Tr) + T2*ln(T/Tr).

beta0T2

private double[][] beta0T2

beta1T1

private double[][] beta1T1

T-dependent coefficients for beta1.

beta1T2

private double[][] beta1T2

cphiT1

private double[][] cphiT1

T-dependent coefficients for Cphi.

cphiT2

private double[][] cphiT2

parametersLoaded

private boolean parametersLoaded

Whether parameters have been loaded from database.

Constructor Details

PhasePitzer

public PhasePitzer()

Constructor for PhasePitzer.

Method Details

addComponent

public void addComponent(String name,
 double moles,
 double molesInPhase,
 int compNumber)

Add component to component array and update moles variables.

Parameters:

name - Name of component.

moles - Total number of moles of component.

molesInPhase - Number of moles in phase.

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

getExcessGibbsEnergy

public double getExcessGibbsEnergy(PhaseInterface phase,
 int numberOfComponents,
 double temperature,
 double pressure,
 PhaseType pt)

getExcessGibbsEnergy.

Parameters:

phase - a PhaseInterface object

numberOfComponents - a int

temperature - a double

pressure - a double

pt - the PhaseType of the phase

Returns:

a double

setMixingRule

public void setMixingRule(MixingRuleTypeInterface mr)

setMixingRule.

Specified by:

setMixingRule in interface PhaseInterface

Overrides:

setMixingRule in class PhaseGE

Parameters:

mr - a MixingRuleTypeInterface

setAlpha

public void setAlpha(double[][] alpha)

setAlpha.

Parameters:

alpha - an array of type double

setDij

public void setDij(double[][] Dij)

setDij.

Parameters:

Dij - an array of type double

setDijT

public void setDijT(double[][] DijT)

setDijT.

Parameters:

DijT - an array of type double

setBinaryParameters

public void setBinaryParameters(int i,
 int j,
 double b0,
 double b1,
 double c)

Set binary Pitzer parameters.

Parameters:

i - component i

j - component j

b0 - beta0 parameter

b1 - beta1 parameter

c - cPhi parameter

setBeta0T

public void setBeta0T(int i,
 int j,
 double t1,
 double t2)

Set T-dependent coefficients for beta0 (Silvester-Pitzer form).

Parameters:

i - component index i

j - component index j

t1 - coefficient for (1/T - 1/Tr) term

t2 - coefficient for ln(T/Tr) term

setBeta1T

public void setBeta1T(int i,
 int j,
 double t1,
 double t2)

Set T-dependent coefficients for beta1 (Silvester-Pitzer form).

Parameters:

i - component index i

j - component index j

t1 - coefficient for (1/T - 1/Tr) term

t2 - coefficient for ln(T/Tr) term

setCphiT

public void setCphiT(int i,
 int j,
 double t1,
 double t2)

Set T-dependent coefficients for Cphi (Silvester-Pitzer form).

Parameters:

i - component index i

j - component index j

t1 - coefficient for (1/T - 1/Tr) term

t2 - coefficient for ln(T/Tr) term

loadParametersFromDatabase

public void loadParametersFromDatabase()

Loads Pitzer binary parameters from the PitzerParameters database table.

Matches ion names to components present in this phase and sets beta0, beta1, Cphi and their temperature-dependent coefficients.

getBeta0ij

public double getBeta0ij(int i,
 int j,
 double TK)

Get T-dependent beta0 parameter.

Parameters:

i - component index i

j - component index j

TK - temperature in Kelvin

Returns:

beta0 at temperature T

getBeta1ij

public double getBeta1ij(int i,
 int j,
 double TK)

Get T-dependent beta1 parameter.

Parameters:

i - component index i

j - component index j

TK - temperature in Kelvin

Returns:

beta1 at temperature T

getCphiij

public double getCphiij(int i,
 int j,
 double TK)

Get T-dependent Cphi parameter.

Parameters:

i - component index i

j - component index j

TK - temperature in Kelvin

Returns:

Cphi at temperature T

isParametersLoaded

public boolean isParametersLoaded()

Returns whether parameters have been loaded from database.

Returns:

true if loaded

getBeta2ij

public double getBeta2ij(int i,
 int j)

Get beta2 parameter for 2-2 electrolytes.

Parameters:

i - component index i

j - component index j

Returns:

beta2 parameter

setBeta2

public void setBeta2(int i,
 int j,
 double value)

Set beta2 parameter for 2-2 electrolytes.

Parameters:

i - component index i

j - component index j

value - beta2 value

getThetaij

public double getThetaij(int i,
 int j)

Get theta mixing parameter for same-sign ion pair.

Parameters:

i - component index i

j - component index j

Returns:

theta parameter

setTheta

public void setTheta(int i,
 int j,
 double value)

Set theta mixing parameter for same-sign ion pair.

Parameters:

i - component index i

j - component index j

value - theta value

getPsiijk

public double getPsiijk(int i,
 int j,
 int k)

Get psi ternary mixing parameter.

Parameters:

i - component index i

j - component index j

k - component index k

Returns:

psi parameter

setPsi

public void setPsi(int i,
 int j,
 int k,
 double value)

Set psi ternary mixing parameter.

Parameters:

i - component index i

j - component index j

k - component index k

value - psi value

getBeta0ij

public double getBeta0ij(int i,
 int j)

Get beta0 parameter.

Parameters:

i - component index i

j - component index j

Returns:

beta0 parameter for components i and j

getBeta1ij

public double getBeta1ij(int i,
 int j)

Get beta1 parameter.

Parameters:

i - component index i

j - component index j

Returns:

beta1 parameter for components i and j

getCphiij

public double getCphiij(int i,
 int j)

Get Cphi parameter.

Parameters:

i - component index i

j - component index j

Returns:

Cphi parameter for components i and j

getIonicStrength

public double getIonicStrength()

Calculate ionic strength.

Returns:

ionic strength

getSolventWeight

public double getSolventWeight()

Get mass of solvent in kilograms.

Returns:

solvent mass

getActivityCoefficient

public double getActivityCoefficient(int k)

getActivityCoefficient.

Specified by:

getActivityCoefficient in interface PhaseInterface

Overrides:

getActivityCoefficient in class PhaseGE

Parameters:

k - a int

Returns:

a double

getDensity

public double getDensity()

Get density of a phase note: does not use Peneloux volume correction.

note: at the moment return density of water (997 kg/m3)

Computes brine density as a function of temperature, pressure, and salinity using the Rowe-Chou (1970) correlation for NaCl-equivalent brine, extended with pressure correction. Fall-back is pure water density from Kell (1975). Much more accurate than the inherited hard-coded 997 kg/m3.

Specified by:

getDensity in interface PhaseInterface

Overrides:

getDensity in class PhaseGE

Returns:

density with unit kg/m3

molarVolume

public double molarVolume(double pressure,
 double temperature,
 double A,
 double B,
 PhaseType pt)
                   throws IsNaNException,
TooManyIterationsException

molarVolume.

Parameters:

pressure - a double

temperature - a double

A - a double

B - a double

pt - the PhaseType of the phase

Returns:

a double

Throws:

IsNaNException - if any.

TooManyIterationsException - if any.

getHresTP

public double getHresTP()

getHresTP.

Specified by:

getHresTP in interface PhaseInterface

Overrides:

getHresTP in class Phase

Returns:

a double

getHresdP

public double getHresdP()

getHresdP.

Overrides:

getHresdP in class Phase

Returns:

a double

getSresTV

public double getSresTV()

getSresTV.

Overrides:

getSresTV in class Phase

Returns:

a double

getSresTP

public double getSresTP()

getSresTP.

Specified by:

getSresTP in interface PhaseInterface

Overrides:

getSresTP in class Phase

Returns:

a double

getCpres

public double getCpres()

getCpres.

Calculates the excess heat capacity via finite-difference temperature derivatives of the activity coefficients. In the current implementation the Pitzer binary parameters are temperature independent, so the residual contribution evaluates to zero.

Specified by:

getCpres in interface PhaseInterface

Overrides:

getCpres in class Phase

Returns:

a double

getCvres

public double getCvres()

getCvres.

Overrides:

getCvres in class Phase

Returns:

a double

getCp

public double getCp()

method to return specific heat capacity (Cp).

Specified by:

getCp in interface PhaseInterface

Overrides:

getCp in class PhaseGE

Returns:

Cp in unit J/K

getCv

public double getCv()

method to return specific heat capacity (Cv).

Specified by:

getCv in interface PhaseInterface

Overrides:

getCv in class PhaseGE

Returns:

Cv in unit J/K