Manages standard state thermo properties for real water and a set of species which have the HKFT equation of state. More...

#include <VPSSMgr_Water_HKFT.h>

Inheritance diagram for VPSSMgr_Water_HKFT:

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Collaboration diagram for VPSSMgr_Water_HKFT:

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Public Member Functions
	VPSSMgr_Water_HKFT (VPStandardStateTP vptp_ptr, SpeciesThermo spth)
	Constructor. More...

	VPSSMgr_Water_HKFT (const VPSSMgr_Water_HKFT &right)
	Copy Constructor. More...

VPSSMgr_Water_HKFT &	operator= (const VPSSMgr_Water_HKFT &right)
	Assignment operator. More...

virtual VPSSMgr *	duplMyselfAsVPSSMgr () const
	Duplication routine for objects which derive from VPSSMgr. More...

virtual void	setState_TP (doublereal T, doublereal P)
	Set the temperature (K) and pressure (Pa) More...

virtual void	setState_T (doublereal T)
	Set the temperature (K) More...

virtual void	setState_P (doublereal P)
	Set the pressure (Pa) More...

virtual void	initAllPtrs (VPStandardStateTP vp_ptr, SpeciesThermo sp_ptr)
	Initialize the internal shallow pointers in this object. More...

Thermodynamic Values for the Species Reference States
There are also temporary variables for holding the species reference- state values of Cp, H, S, and V at the last temperature and reference pressure called. These functions are not recalculated if a new call is made using the previous temperature. All calculations are done within the routine _updateRefStateThermo().
virtual void	getEnthalpy_RT_ref (doublereal *hrt) const

virtual void	getGibbs_RT_ref (doublereal *grt) const

virtual void	getGibbs_ref (doublereal *g) const

virtual void	getEntropy_R_ref (doublereal *er) const

virtual void	getCp_R_ref (doublereal *cpr) const

virtual void	getStandardVolumes_ref (doublereal *vol) const
	Get the molar volumes of the species reference states at the current T and P_ref of the solution. More...

Utility Methods - Reports on various quantities
The following methods are used in the process of reporting various states and attributes
virtual PDSS_enumType	reportPDSSType (int index=-1) const
	This utility function reports the type of parameterization used for the species with index number index. More...

virtual VPSSMgr_enumType	reportVPSSMgrType () const
	This utility function reports the type of manager for the calculation of ss properties. More...

Initialization Methods - For Internal use (VPStandardState)
The following methods are used in the process of constructing the phase and setting its parameters from a specification in an input file. They are not normally used in application programs. To see how they are used, see files importCTML.cpp and ThermoFactory.cpp.
virtual void	initThermo ()

virtual void	initThermoXML (XML_Node &phaseNode, const std::string &id)
	Finalize the thermo after all species have been entered. More...

virtual PDSS *	createInstallPDSS (size_t k, const XML_Node &speciesNode, const XML_Node *const phaseNode_ptr)
	Install specific content for species k in the standard-state thermodynamic calculator and also create/return a PDSS object for that species. More...

Public Member Functions inherited from VPSSMgr
	VPSSMgr (VPStandardStateTP vptp_ptr, SpeciesThermo spth=0)
	Constructor. More...

virtual	~VPSSMgr ()
	Destructor. More...

	VPSSMgr (const VPSSMgr &right)
	Copy Constructor. More...

VPSSMgr &	operator= (const VPSSMgr &right)
	Assignment operator. More...

virtual void	getStandardChemPotentials (doublereal *mu) const
	Get the array of chemical potentials at unit activity. More...

virtual void	getGibbs_RT (doublereal *grt) const
	Get the nondimensional Gibbs functions for the species at their standard states of solution at the current T and P of the solution. More...

virtual void	getEnthalpy_RT (doublereal *hrt) const
	Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution. More...

const vector_fp &	enthalpy_RT () const
	Return a reference to a vector of the molar enthalpies of the species in their standard states. More...

virtual void	getEntropy_R (doublereal *sr) const
	Get the array of nondimensional Enthalpy functions for the standard state species at the current T and P of the solution. More...

const vector_fp &	entropy_R () const
	Return a reference to a vector of the entropies of the species. More...

virtual void	getIntEnergy_RT (doublereal *urt) const
	Returns the vector of nondimensional internal Energies of the standard state at the current temperature and pressure of the solution for each species. More...

virtual void	getCp_R (doublereal *cpr) const
	Get the nondimensional Heat Capacities at constant pressure for the standard state of the species at the current T and P. More...

const vector_fp &	cp_R () const
	Return a reference to a vector of the constant pressure heat capacities of the species. More...

virtual void	getStandardVolumes (doublereal *vol) const
	Get the molar volumes of each species in their standard states at the current T and P of the solution. More...

virtual const vector_fp &	getStandardVolumes () const

const vector_fp &	standardVolumes () const
	Return a reference to a vector of the species standard molar volumes. More...

const vector_fp &	Gibbs_RT_ref () const
	Return a reference to the vector of Gibbs free energies of the species. More...

virtual doublereal	minTemp (size_t k=npos) const
	Minimum temperature. More...

virtual doublereal	maxTemp (size_t k=npos) const
	Maximum temperature. More...

virtual doublereal	refPressure (size_t k=npos) const
	The reference-state pressure for the standard state. More...

doublereal	temperature () const
	Return the temperature stored in the object. More...

doublereal	pressure () const
	Return the pressure stored in the object. More...

SpeciesThermo *	SpeciesThermoMgr ()
	Return the pointer to the reference-state Thermo calculator SpeciesThermo object. More...

virtual void	updateStandardStateThermo ()
	Updates the internal standard state thermodynamic vectors at the current T and P of the solution. More...

void	initLengths ()
	Initialize the lengths within the object. More...

void	installSTSpecies (size_t k, const XML_Node &speciesNode, const XML_Node *phaseNode_ptr)
	Install specific content for species k in the reference-state thermodynamic SpeciesManager object. More...

Private Attributes
PDSS_Water *	m_waterSS
	Shallow pointer to the water object. More...

doublereal	m_tlastRef
	Last reference temperature calculated. More...

Setting the Internal State of the System
All calls to change the internal state of the system's T and P are done through these routines setState_TP() setState_T() setState_P() These routine in turn call the following underlying virtual functions _updateRefStateThermo() _updateStandardStateThermo() An important point to note is that between calls the assumption that the underlying PDSS objects will retain their set Temperatures and Pressure CAN NOT BE MADE. For efficiency reasons, we may twiddle these to get derivatives.
virtual void	updateRefStateThermo () const
	Updates the internal reference state thermodynamic vectors at the current T of the solution and the reference pressure. More...

virtual void	_updateRefStateThermo () const
	Updates the reference state thermodynamic functions at the current T of the solution and the reference pressure. More...

virtual void	_updateStandardStateThermo ()
	Updates the standard state thermodynamic functions at the current T and P of the solution. More...

Detailed Description

Manages standard state thermo properties for real water and a set of species which have the HKFT equation of state.

Definition at line 31 of file VPSSMgr_Water_HKFT.h.

Constructor & Destructor Documentation

VPSSMgr_Water_HKFT	(	VPStandardStateTP *	vptp_ptr,
		SpeciesThermo *	spth
	)

Constructor.

Parameters

vptp_ptr	Pointer to the Variable pressure ThermoPhase object This object must have already been malloced.
spth	Pointer to the optional SpeciesThermo object that will handle the calculation of the reference state thermodynamic coefficients.

Definition at line 27 of file VPSSMgr_Water_HKFT.cpp.

References VPSSMgr::m_useTmpRefStateStorage, and VPSSMgr::m_useTmpStandardStateStorage.

Referenced by VPSSMgr_Water_HKFT::duplMyselfAsVPSSMgr().

VPSSMgr_Water_HKFT ( const VPSSMgr_Water_HKFT & right )

Copy Constructor.

Definition at line 37 of file VPSSMgr_Water_HKFT.cpp.

References VPSSMgr::m_useTmpRefStateStorage, and VPSSMgr::m_useTmpStandardStateStorage.

Member Function Documentation

VPSSMgr_Water_HKFT & operator= ( const VPSSMgr_Water_HKFT & right )

Assignment operator.

Definition at line 49 of file VPSSMgr_Water_HKFT.cpp.

References VPSSMgr_Water_HKFT::m_tlastRef, VPSSMgr::m_vptp_ptr, VPSSMgr_Water_HKFT::m_waterSS, and VPSSMgr::operator=().

VPSSMgr * duplMyselfAsVPSSMgr ( ) const

virtual

Duplication routine for objects which derive from VPSSMgr.

This function can be used to duplicate objects derived from VPSSMgr even if the application only has a pointer to VPSSMgr to work with.

Reimplemented from VPSSMgr.

Definition at line 61 of file VPSSMgr_Water_HKFT.cpp.

References VPSSMgr_Water_HKFT::VPSSMgr_Water_HKFT().

void getEnthalpy_RT_ref ( doublereal * hrt ) const

virtual

Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.

Parameters

hrt	Output vector contains the nondimensional enthalpies of the reference state of the species length = m_kk, units = dimensionless.

Reimplemented from VPSSMgr.

Definition at line 67 of file VPSSMgr_Water_HKFT.cpp.

References VPSSMgr::m_h0_RT, and VPSSMgr_Water_HKFT::updateRefStateThermo().

void getGibbs_RT_ref ( doublereal * grt ) const

virtual

Returns the vector of nondimensional Gibbs free energies of the reference state at the current temperature of the solution and the reference pressure for the species.

Parameters

grt	Output vector contains the nondimensional Gibbs free energies of the reference state of the species length = m_kk, units = dimensionless.

Reimplemented from VPSSMgr.

Definition at line 74 of file VPSSMgr_Water_HKFT.cpp.

References VPSSMgr::m_g0_RT, and VPSSMgr_Water_HKFT::updateRefStateThermo().

Referenced by VPSSMgr_Water_HKFT::getGibbs_ref().

void getGibbs_ref ( doublereal * g ) const

virtual

Returns the vector of the gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species. units = J/kmol

Parameters

g	Output vector contain the Gibbs free energies of the reference state of the species length = m_kk, units = J/kmol.

Reimplemented from VPSSMgr.

Definition at line 81 of file VPSSMgr_Water_HKFT.cpp.

References Cantera::GasConstant, VPSSMgr_Water_HKFT::getGibbs_RT_ref(), VPSSMgr::m_kk, and VPSSMgr::m_tlast.

void getEntropy_R_ref ( doublereal * er ) const

virtual

Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for the species.

Parameters

er	Output vector contain the nondimensional entropies of the species in their reference states length: m_kk, units: dimensionless.

Reimplemented from VPSSMgr.

Definition at line 91 of file VPSSMgr_Water_HKFT.cpp.

References VPSSMgr::m_s0_R, and VPSSMgr_Water_HKFT::updateRefStateThermo().

void getCp_R_ref ( doublereal * cpr ) const

virtual

Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for the species.

Parameters

cpr	Output vector contains the nondimensional heat capacities of the species in their reference states length: m_kk, units: dimensionless.

Reimplemented from VPSSMgr.

Definition at line 98 of file VPSSMgr_Water_HKFT.cpp.

References VPSSMgr::m_cp0_R, and VPSSMgr_Water_HKFT::updateRefStateThermo().

void getStandardVolumes_ref ( doublereal * vol ) const

virtual

Get the molar volumes of the species reference states at the current T and P_ref of the solution.

units = m^3 / kmol

Parameters

vol	Output vector containing the standard state volumes. Length: m_kk.

Reimplemented from VPSSMgr.

Definition at line 105 of file VPSSMgr_Water_HKFT.cpp.

References VPSSMgr::m_V0, and VPSSMgr_Water_HKFT::updateRefStateThermo().

void setState_TP	(	doublereal	T,
		doublereal	P
	)

virtual

Set the temperature (K) and pressure (Pa)

This sets the temperature and pressure and triggers calculation of underlying quantities

Parameters

T	Temperature (K)
P	Pressure (Pa)

Reimplemented from VPSSMgr.

Definition at line 127 of file VPSSMgr_Water_HKFT.cpp.

References VPSSMgr_Water_HKFT::_updateStandardStateThermo(), VPSSMgr::m_plast, and VPSSMgr::m_tlast.

void setState_T ( doublereal T )

virtual

Set the temperature (K)

Parameters

T	Temperature (K)

Reimplemented from VPSSMgr.

Definition at line 119 of file VPSSMgr_Water_HKFT.cpp.

References VPSSMgr_Water_HKFT::_updateStandardStateThermo(), and VPSSMgr::m_tlast.

void setState_P ( doublereal P )

virtual

Set the pressure (Pa)

Parameters

P	Pressure (Pa)

Reimplemented from VPSSMgr.

Definition at line 111 of file VPSSMgr_Water_HKFT.cpp.

References VPSSMgr_Water_HKFT::_updateStandardStateThermo(), and VPSSMgr::m_plast.

void updateRefStateThermo ( ) const

virtual

Updates the internal reference state thermodynamic vectors at the current T of the solution and the reference pressure.

If you are to peek internally inside the object, you need to call these functions after setState functions in order to be sure that the vectors are current.

Reimplemented from VPSSMgr.

Definition at line 139 of file VPSSMgr_Water_HKFT.cpp.

References VPSSMgr_Water_HKFT::_updateRefStateThermo(), VPSSMgr::m_tlast, and VPSSMgr_Water_HKFT::m_tlastRef.

Referenced by VPSSMgr_Water_HKFT::getCp_R_ref(), VPSSMgr_Water_HKFT::getEnthalpy_RT_ref(), VPSSMgr_Water_HKFT::getEntropy_R_ref(), VPSSMgr_Water_HKFT::getGibbs_RT_ref(), and VPSSMgr_Water_HKFT::getStandardVolumes_ref().

void _updateRefStateThermo ( ) const

privatevirtual

Updates the reference state thermodynamic functions at the current T of the solution and the reference pressure.

Underscore updates never check for the state of the system They just do the calculation.

Reimplemented from VPSSMgr.

Definition at line 147 of file VPSSMgr_Water_HKFT.cpp.

References PDSS_Water::cp_mole(), PDSS::cp_R(), PDSS_Water::density(), PDSS_Water::enthalpy_mole(), PDSS_HKFT::enthalpy_RT(), PDSS_HKFT::entropy_mole(), PDSS_Water::entropy_mole(), Cantera::GasConstant, PDSS::gibbs_RT(), VPSSMgr::m_cp0_R, VPSSMgr::m_g0_RT, VPSSMgr::m_h0_RT, VPSSMgr::m_hss_RT, VPSSMgr::m_kk, VPSSMgr::m_p0, VPSSMgr::m_plast, VPSSMgr::m_s0_R, VPSSMgr::m_sss_R, VPSSMgr::m_tlast, VPSSMgr::m_V0, VPSSMgr::m_vptp_ptr, VPSSMgr_Water_HKFT::m_waterSS, PDSS_HKFT::molarVolume(), Phase::molecularWeight(), PDSS_Water::pref_safe(), PDSS_HKFT::setState_TP(), and PDSS_Water::setState_TP().

Referenced by VPSSMgr_Water_HKFT::updateRefStateThermo().

void _updateStandardStateThermo ( )

privatevirtual

Updates the standard state thermodynamic functions at the current T and P of the solution.

If m_useTmpStandardStateStorage is true, this function must be called for every call to functions in this class. It checks to see whether the temperature or pressure has changed and thus the ss thermodynamics functions for all of the species must be recalculated.

This function is responsible for updating the following internal members, when m_useTmpStandardStateStorage is true.

m_hss_RT;
m_cpss_R;
m_gss_RT;
m_sss_R;
m_Vss

If m_useTmpStandardStateStorage is not true, this function may be required to be called by child classes to update internal member data.

Note, the base class implementation will throw an error. It must be reimplemented in derived classes.

Underscore updates never check for the state of the system They just do the calculation.

Reimplemented from VPSSMgr.

Definition at line 181 of file VPSSMgr_Water_HKFT.cpp.

References PDSS_Water::cp_mole(), PDSS::cp_R(), PDSS_Water::density(), PDSS_Water::enthalpy_mole(), PDSS_Water::entropy_mole(), PDSS::entropy_R(), Cantera::GasConstant, PDSS::gibbs_RT(), VPSSMgr::m_cpss_R, VPSSMgr::m_gss_RT, VPSSMgr::m_hss_RT, VPSSMgr::m_kk, VPSSMgr::m_plast, VPSSMgr::m_sss_R, VPSSMgr::m_tlast, VPSSMgr::m_vptp_ptr, VPSSMgr::m_Vss, VPSSMgr_Water_HKFT::m_waterSS, PDSS_HKFT::molarVolume(), Phase::molecularWeight(), PDSS_HKFT::setState_TP(), and PDSS_Water::setState_TP().

Referenced by VPSSMgr_Water_HKFT::setState_P(), VPSSMgr_Water_HKFT::setState_T(), and VPSSMgr_Water_HKFT::setState_TP().

PDSS_enumType reportPDSSType ( int index = -1 ) const

virtual

This utility function reports the type of parameterization used for the species with index number index.

The following methods are used in the process of reporting various states and attributes

Parameters

index Species index

Reimplemented from VPSSMgr.

Definition at line 314 of file VPSSMgr_Water_HKFT.cpp.

VPSSMgr_enumType reportVPSSMgrType ( ) const

virtual

This utility function reports the type of manager for the calculation of ss properties.

Returns: Returns an enum type called VPSSMgr_enumType, which is a list of the known VPSSMgr objects

Reimplemented from VPSSMgr.

Definition at line 319 of file VPSSMgr_Water_HKFT.cpp.

References Cantera::cVPSSMGR_WATER_HKFT.

void initThermo ( )

virtual

Initialize the object

This method is provided to allow subclasses to perform any initialization required after all species have been added. For example, it might be used to resize internal work arrays that must have an entry for each species. The base class implementation does nothing, and subclasses that do not require initialization do not need to overload this method. When importing a CTML phase description, this method is called just prior to returning from function importPhase().

See Also: importCTML.cpp

Reimplemented from VPSSMgr.

Definition at line 203 of file VPSSMgr_Water_HKFT.cpp.

References VPSSMgr::initThermo().

void initThermoXML	(	XML_Node &	phaseNode,
		const std::string &	id
	)

virtual

Finalize the thermo after all species have been entered.

This function is the LAST initialization routine to be called. It's called after createInstallPDSS() has been called for each species in the phase, and after initThermo() has been called. It's called via an inner-to-outer onion shell like manner.

In this routine, we currently calculate the reference pressure, the minimum and maximum temperature for the applicability of the thermo formulation.

Parameters

phaseNode	Reference to the phaseNode XML node.
id	ID of the phase.

Reimplemented from VPSSMgr.

Definition at line 210 of file VPSSMgr_Water_HKFT.cpp.

References XML_Node::child(), PDSS_Water::density(), XML_Node::findByAttr(), XML_Node::findByName(), Cantera::get_XML_NameID(), VPSSMgr::initThermoXML(), Cantera::lowercase(), VPSSMgr::m_kk, VPSSMgr::m_vptp_ptr, VPSSMgr::m_Vss, VPSSMgr_Water_HKFT::m_waterSS, Phase::molecularWeight(), Cantera::OneAtm, XML_Node::root(), PDSS_Water::setState_TP(), and Phase::speciesNames().

PDSS * createInstallPDSS	(	size_t	k,
		const XML_Node &	speciesNode,
		const XML_Node *const	phaseNode_ptr
	)

virtual

Install specific content for species k in the standard-state thermodynamic calculator and also create/return a PDSS object for that species.

This occurs before matrices are sized appropriately.

Parameters

k	Species index in the phase
speciesNode	XML Node corresponding to the species
phaseNode_ptr	Pointer to the XML Node corresponding to the phase which owns the species

Reimplemented from VPSSMgr.

Definition at line 243 of file VPSSMgr_Water_HKFT.cpp.

References XML_Node::findByName(), GeneralSpeciesThermo::installPDSShandler(), VPSSMgr::m_spthermo, VPSSMgr::m_vptp_ptr, and VPSSMgr_Water_HKFT::m_waterSS.

void initAllPtrs	(	VPStandardStateTP *	vp_ptr,
		SpeciesThermo *	sp_ptr
	)

virtual

Initialize the internal shallow pointers in this object.

There are a bunch of internal shallow pointers that point to the owning VPStandardStateTP and SpeciesThermo objects. This function reinitializes them. This function is called like an onion.

Parameters