edu.davidson.chm.equilibria
Class Species

java.lang.Object
  |
  +--edu.davidson.chm.equilibria.Species

public class Species

extends java.lang.Object

implements PhysicalConstants

A Species object contains the information necessary to describe a chemical species

Copyright: Copyright (c) David N. Blauch

Version:

2.0

Author:

David N. Blauch

Field Summary

protected double	analMoles
protected ChemSpecies	chemSpecies
protected ChemSystem	chemSystem
protected double	FW
protected int	index
protected double	IONSIZE
protected boolean	isAcid
protected boolean	isBase
protected boolean	isReactive
protected boolean	isSolvent
protected double	moles
protected Phase	phase
protected char	PHYSSTATE
protected java.lang.String[]	RESERVED

Fields inherited from interface edu.davidson.chm.equilibria.PhysicalConstants

F, k, No, perm, qe, R, RJ

Constructor Summary

Species()
The default constructor should never be used.

Species(ChemSpecies _chemSpecies, Phase _phase)
Creates a species consisting of the indicated ChemSpecies in the indicated Phase.

Species(ChemSpecies _chemSpecies, Phase _phase, double _moles)
Creates a species consisting of the indicated ChemSpecies in the indicated Phase.

Method Summary

double	getActivity() Returns the activity of the species.
double	getActivityCoefficient() Returns the activity coefficient for the species.
double	getAnalConc() Returns the analytical concentration (mole/L)
double	getAnalMass() Returns the analytical mass in grams
double	getAnalMoles() Returns the analytical number of moles
double	getAnalPressure() Returns the analytical partial pressure.
double	getCharge() Returns the charge on the species.
ChemSpecies	getChemSpecies() Returns the ChemSpecies for this Species.
ChemSystem	getChemSystem() Returns the chemical system in which the species exists
double	getConc() Returns the molar concentration.
double	getFW() Returns the formula weight of the species
protected int	getIndex() Returns the index of this Species (used in Equilibria.class)
java.lang.String	getInfo() Returns information about this class
double	getIonSize() Returns the Debye-Huckel ion size parameter in angstroms
protected boolean	getIsAcid() Returns the isAcid property
protected boolean	getIsBase() Returns the isBase property
protected boolean	getIsReactive() Returns the isReactive status
protected boolean	getIsSolvent() Returns the isSolvent status
java.lang.String	getLabel() Returns the phase label
double	getMass() Returns the mass in grams
double	getMoles() Returns the moles of the species.
Phase	getPhase() Returns the phase in which the species exists
char	getPhysicalState() Returns the physical state of the species.
double	getPressure() Returns the partial pressure of the species in atmospheres.
boolean	isEquivalent(Species _sp) Returns true if the Species is equivalent to the user-supplied Species.
void	setAnalConc(double _analConc) Sets the analytical concentration (moles/L).
void	setAnalMass(double _analMass) Sets the analytical mass of the species
void	setAnalMoles(double _analMoles) Sets the analytical number of moles.
void	setAnalPressure(double _analPressure) Sets the analytical partial pressure in atmospheres.
void	setFW(double _fw) Sets the formula weight of the species by calling the setFW method of the ChemSpecies.
protected void	setIndex(int _index) Sets the index of this species (used in Equilibria.class)
void	setIonSize(double _ionSize) Sets the Debye-Huckel ion size parameter in angstroms by calling the setIonSize method of the ChemSpecies.
protected void	setIsAcid(boolean _isAcid) Sets the isAcid property
protected void	setIsBase(boolean _isBase) Sets the isBase property
protected void	setIsReactive(boolean _isReactive) Sets the isReactive status
protected void	setIsSolvent(boolean _isSolvent) Sets the isSolvent status
void	setLabel(java.lang.String _label) Sets the label for the species by calling the setLabel method of the ChemSpecies.
protected void	setMoles(double _moles) Sets the number of moles of the species.

Methods inherited from class java.lang.Object

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

Field Detail

FW

protected final double FW

PHYSSTATE

protected final char PHYSSTATE

IONSIZE

protected final double IONSIZE

RESERVED

protected final java.lang.String[] RESERVED

chemSpecies

protected ChemSpecies chemSpecies

phase

protected Phase phase

chemSystem

protected ChemSystem chemSystem

isSolvent

protected boolean isSolvent

isReactive

protected boolean isReactive

index

protected int index

isAcid

protected boolean isAcid

isBase

protected boolean isBase

moles

protected double moles

analMoles

protected double analMoles

Constructor Detail

Species

public Species()

The default constructor should never be used.

Species

public Species(ChemSpecies _chemSpecies,
               Phase _phase)

Creates a species consisting of the indicated ChemSpecies in the indicated Phase.

Species

public Species(ChemSpecies _chemSpecies,
               Phase _phase,
               double _moles)

Creates a species consisting of the indicated ChemSpecies in the indicated Phase.

Parameters:

_moles - amount of species

Method Detail

getActivityCoefficient

public double getActivityCoefficient()

Returns the activity coefficient for the species.

getActivity

public double getActivity()

Returns the activity of the species.

getAnalConc

public double getAnalConc()

Returns the analytical concentration (mole/L)

getAnalMass

public double getAnalMass()

Returns the analytical mass in grams

getAnalMoles

public double getAnalMoles()

Returns the analytical number of moles

getAnalPressure

public double getAnalPressure()

Returns the analytical partial pressure. Returns the system pressure if the species is not in the gas phase.

getCharge

public double getCharge()

Returns the charge on the species.

getChemSpecies

public ChemSpecies getChemSpecies()

Returns the ChemSpecies for this Species.

getChemSystem

public ChemSystem getChemSystem()

Returns the chemical system in which the species exists

getConc

public double getConc()

Returns the molar concentration.

getFW

public double getFW()

Returns the formula weight of the species

getInfo

public java.lang.String getInfo()

Returns information about this class

getIonSize

public double getIonSize()

Returns the Debye-Huckel ion size parameter in angstroms

getLabel

public java.lang.String getLabel()

Returns the phase label

getMass

public double getMass()

Returns the mass in grams

getMoles

public double getMoles()

Returns the moles of the species. The number of moles cannot be set; it is always calculated.

getPhase

public Phase getPhase()

Returns the phase in which the species exists

getPhysicalState

public char getPhysicalState()

Returns the physical state of the species.

s = solid (this must be the same as the phase and this species is the only species in the phase)

l = liquid (either the phase is a pure liquid, or this species is the solvent in a solution)

g = gas (this must be the same as the phase)

d = solute

getPressure

public double getPressure()

Returns the partial pressure of the species in atmospheres. Returns the system pressure if the species is not in the gas phase. For gas-phase species, the ideal gas law is employed. To employ a different equation of state, override the getPressure(double _moles, double _volume) method in the associated Phase class.

See Also:

Phase.getPressure(), Gas.getPressure()

isEquivalent

public boolean isEquivalent(Species _sp)

Returns true if the Species is equivalent to the user-supplied Species. To be equivalent, both Species must be the same ChemSpecies. Both Species must also have the same physical state. If the Species are solutes, both solvents must have the same ChemSpecies.

setAnalConc

public void setAnalConc(double _analConc)

Sets the analytical concentration (moles/L). The volume of the phase is used to set the analytical moles; thus the volume should be set before setting the analytical concentration.

setAnalMass

public void setAnalMass(double _analMass)

Sets the analytical mass of the species

setAnalMoles

public void setAnalMoles(double _analMoles)

Sets the analytical number of moles.

setAnalPressure

public void setAnalPressure(double _analPressure)

Sets the analytical partial pressure in atmospheres. The temperature of the system and the volume of the phase are used to set the analytical moles; thus these values should be set prior to setting the analytical partial pressure. This method does nothing if the species is not in the gas phase.

setFW

public void setFW(double _fw)

Sets the formula weight of the species by calling the setFW method of the ChemSpecies.

See Also:

ChemSpecies.setFW(double)

setIonSize

public void setIonSize(double _ionSize)

Sets the Debye-Huckel ion size parameter in angstroms by calling the setIonSize method of the ChemSpecies.

See Also:

ChemSpecies.setIonSize(double)

setLabel

public void setLabel(java.lang.String _label)

Sets the label for the species by calling the setLabel method of the ChemSpecies.

See Also:

ChemSpecies.setLabel(java.lang.String)

getIndex

protected int getIndex()

Returns the index of this Species (used in Equilibria.class)

getIsAcid

protected boolean getIsAcid()

Returns the isAcid property

getIsBase

protected boolean getIsBase()

Returns the isBase property

getIsReactive

protected boolean getIsReactive()

Returns the isReactive status

getIsSolvent

protected boolean getIsSolvent()

Returns the isSolvent status

setIndex

protected void setIndex(int _index)

Sets the index of this species (used in Equilibria.class)

setIsAcid

protected void setIsAcid(boolean _isAcid)

Sets the isAcid property

setIsBase

protected void setIsBase(boolean _isBase)

Sets the isBase property

setIsReactive

protected void setIsReactive(boolean _isReactive)

Sets the isReactive status

setIsSolvent

protected void setIsSolvent(boolean _isSolvent)

Sets the isSolvent status

setMoles

protected void setMoles(double _moles)

Sets the number of moles of the species.