PDSS_Water.cpp

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/**
 * @file PDSS_Water.cpp
 *
 */
/*
 * Copyright (2006) Sandia Corporation. Under the terms of
 * Contract DE-AC04-94AL85000 with Sandia Corporation, the
 * U.S. Government retains certain rights in this software.
 */
#include "cantera/base/ct_defs.h"

#include "cantera/base/xml.h"
#include "cantera/base/ctml.h"
#include "cantera/thermo/PDSS_Water.h"

#include "cantera/thermo/WaterPropsIAPWS.h"
#include "cantera/thermo/ThermoFactory.h"
#include "cantera/thermo/WaterProps.h"
#include "cantera/thermo/VPStandardStateTP.h"
#include "cantera/base/stringUtils.h"

#include <cmath>
#include <fstream>

namespace Cantera
{
/**
 * Basic list of constructors and duplicators
 */
PDSS_Water::PDSS_Water() :
    PDSS(),
    m_sub(0),
    m_waterProps(0),
    m_dens(1000.0),
    m_iState(WATER_LIQUID),
    EW_Offset(0.0),
    SW_Offset(0.0),
    m_verbose(0),
    m_allowGasPhase(false)
{
    m_pdssType = cPDSS_WATER;
    m_sub = new WaterPropsIAPWS();
    m_waterProps =  new WaterProps(m_sub);
    m_spthermo = 0;
    constructSet();
    m_minTemp = 200.;
    m_maxTemp = 10000.;
}

PDSS_Water::PDSS_Water(VPStandardStateTP* tp, int spindex) :
    PDSS(tp, spindex),
    m_sub(0),
    m_waterProps(0),
    m_dens(1000.0),
    m_iState(WATER_LIQUID),
    EW_Offset(0.0),
    SW_Offset(0.0),
    m_verbose(0),
    m_allowGasPhase(false)
{
    m_pdssType = cPDSS_WATER;
    m_sub = new WaterPropsIAPWS();
    m_waterProps =  new WaterProps(m_sub);
    m_spthermo = 0;
    constructSet();
    m_minTemp = 200.;
    m_maxTemp = 10000.;
}


PDSS_Water::PDSS_Water(VPStandardStateTP* tp, int spindex,
                       std::string inputFile, std::string id) :
    PDSS(tp, spindex),
    m_sub(0),
    m_waterProps(0),
    m_dens(1000.0),
    m_iState(WATER_LIQUID),
    EW_Offset(0.0),
    SW_Offset(0.0),
    m_verbose(0),
    m_allowGasPhase(false)
{
    m_pdssType = cPDSS_WATER;
    m_sub = new WaterPropsIAPWS();
    m_waterProps =  new WaterProps(m_sub);
    constructPDSSFile(tp, spindex, inputFile, id);
    m_spthermo = 0;
    m_minTemp = 200.;
    m_maxTemp = 10000.;
}

PDSS_Water::PDSS_Water(VPStandardStateTP* tp, int spindex,
                       const XML_Node& speciesNode,
                       const XML_Node& phaseRoot, bool spInstalled) :
    PDSS(tp, spindex),
    m_sub(0),
    m_waterProps(0),
    m_dens(1000.0),
    m_iState(WATER_LIQUID),
    EW_Offset(0.0),
    SW_Offset(0.0),
    m_verbose(0),
    m_allowGasPhase(false)
{
    m_pdssType = cPDSS_WATER;
    m_sub = new WaterPropsIAPWS();
    m_waterProps =  new WaterProps(m_sub);
    std::string id= "";
    constructPDSSXML(tp, spindex, phaseRoot, id) ;
    initThermo();
    m_spthermo = 0;
    m_minTemp = 200.;
    m_maxTemp = 10000.;
}



PDSS_Water::PDSS_Water(const PDSS_Water& b) :
    PDSS(),
    m_sub(0),
    m_waterProps(0),
    m_dens(1000.0),
    m_iState(WATER_LIQUID),
    EW_Offset(b.EW_Offset),
    SW_Offset(b.SW_Offset),
    m_verbose(b.m_verbose),
    m_allowGasPhase(b.m_allowGasPhase)
{
    m_sub = new WaterPropsIAPWS();
    /*
     * Use the assignment operator to do the brunt
     * of the work for the copy constructor.
     */
    *this = b;
}

/**
 * Assignment operator
 */
PDSS_Water& PDSS_Water::operator=(const PDSS_Water& b)
{
    if (&b == this) {
        return *this;
    }
    /*
     * Call the base class operator
     */
    PDSS::operator=(b);

    if (!m_sub) {
        m_sub = new WaterPropsIAPWS();
    }
    m_sub->operator=(*(b.m_sub));

    if (!m_waterProps) {
        m_waterProps = new WaterProps(m_sub);
    }
    m_waterProps->operator=(*(b.m_waterProps));

    m_dens          = b.m_dens;
    m_iState        = b.m_iState;
    EW_Offset       = b.EW_Offset;
    SW_Offset       = b.SW_Offset;
    m_verbose       = b.m_verbose;
    m_allowGasPhase = b.m_allowGasPhase;

    return *this;
}

PDSS_Water::~PDSS_Water()
{
    delete m_waterProps;
    delete m_sub;
}

PDSS* PDSS_Water::duplMyselfAsPDSS() const
{
    PDSS_Water* kPDSS = new PDSS_Water(*this);
    return (PDSS*) kPDSS;
}

/*
 * constructPDSSXML:
 *
 * Initialization of a Debye-Huckel phase using an
 * xml file.
 *
 * This routine is a precursor to  constructSet
 * routine, which does most of the work.
 *
 * @param infile XML file containing the description of the
 *        phase
 *
 * @param id  Optional parameter identifying the name of the
 *            phase. If none is given, the first XML
 *            phase element will be used.
 */
void PDSS_Water::constructPDSSXML(VPStandardStateTP* tp, int spindex,
                                  const XML_Node& phaseNode, std::string id)
{
    constructSet();
}

/*
 * constructPDSSFile():
 *
 * Initialization of a Debye-Huckel phase using an
 * xml file.
 *
 * This routine is a precursor to constructPDSSXML(XML_Node*)
 * routine, which does most of the work.
 *
 * @param infile XML file containing the description of the
 *        phase
 *
 * @param id  Optional parameter identifying the name of the
 *            phase. If none is given, the first XML
 *            phase element will be used.
 */
void PDSS_Water::constructPDSSFile(VPStandardStateTP* tp, int spindex,
                                   std::string inputFile, std::string id)
{

    if (inputFile.size() == 0) {
        throw CanteraError("PDSS_Water::constructPDSSFile",
                           "input file is null");
    }
    std::string path = findInputFile(inputFile);
    std::ifstream fin(path.c_str());
    if (!fin) {
        throw CanteraError("PDSS_Water::initThermo","could not open "
                           +path+" for reading.");
    }
    /*
     * The phase object automatically constructs an XML object.
     * Use this object to store information.
     */

    XML_Node* fxml = new XML_Node();
    fxml->build(fin);
    XML_Node* fxml_phase = findXMLPhase(fxml, id);
    if (!fxml_phase) {
        throw CanteraError("PDSS_Water::initThermo",
                           "ERROR: Can not find phase named " +
                           id + " in file named " + inputFile);
    }
    constructPDSSXML(tp, spindex, *fxml_phase, id);
    delete fxml;
}



void PDSS_Water::constructSet()
{
    if (m_sub) {
        delete m_sub;
    }
    m_sub = new WaterPropsIAPWS();
    if (m_sub == 0) {
        throw CanteraError("PDSS_Water::initThermo",
                           "could not create new substance object.");
    }
    /*
     * Calculate the molecular weight.
     *  hard coded to Cantera's elements and Water.
     */
    m_mw = 2 * 1.00794 + 15.9994;

    /*
     * Set the baseline
     */
    doublereal T = 298.15;

    m_p0 = OneAtm;

    doublereal presLow = 1.0E-2;
    doublereal oneBar = 1.0E5;
    doublereal dens = 1.0E-9;
    m_dens = m_sub->density(T, presLow, WATER_GAS, dens);
    m_pres = presLow;
    SW_Offset = 0.0;
    doublereal s = entropy_mole();
    s -=  GasConstant * log(oneBar/presLow);
    if (s != 188.835E3) {
        SW_Offset = 188.835E3 - s;
    }
    s = entropy_mole();
    s -=  GasConstant * log(oneBar/presLow);
    //printf("s = %g\n", s);

    doublereal h = enthalpy_mole();
    if (h != -241.826E6) {
        EW_Offset = -241.826E6 - h;
    }
    h = enthalpy_mole();
    //printf("h = %g\n", h);

    /*
     * Set the initial state of the system to 298.15 K and
     * 1 bar.
     */
    setTemperature(298.15);
    m_dens = m_sub->density(298.15, OneAtm, WATER_LIQUID);
    m_pres = OneAtm;
}

void PDSS_Water::initThermo()
{
    PDSS::initThermo();
}

void PDSS_Water::initThermoXML(const XML_Node& phaseNode, std::string& id)
{
    PDSS::initThermoXML(phaseNode, id);
}

doublereal PDSS_Water::enthalpy_mole() const
{
    doublereal h = m_sub->enthalpy();
    return (h + EW_Offset);
}

doublereal PDSS_Water::intEnergy_mole() const
{
    doublereal u = m_sub->intEnergy();
    return (u + EW_Offset);
}

doublereal PDSS_Water::entropy_mole() const
{
    doublereal s = m_sub->entropy();
    return (s + SW_Offset);
}

doublereal PDSS_Water::gibbs_mole() const
{
    doublereal g = m_sub->Gibbs();
    return (g + EW_Offset - SW_Offset*m_temp);
}

doublereal PDSS_Water::cp_mole() const
{
    doublereal cp = m_sub->cp();
    return cp;
}

doublereal PDSS_Water::cv_mole() const
{
    doublereal cv = m_sub->cv();
    return cv;
}

doublereal  PDSS_Water::molarVolume() const
{
    doublereal mv = m_sub->molarVolume();
    return (mv);
}

doublereal PDSS_Water::gibbs_RT_ref() const
{
    doublereal T = m_temp;
    m_sub->density(T, m_p0);
    doublereal h = m_sub->enthalpy();
    m_sub->setState_TR(m_temp, m_dens);
    return ((h + EW_Offset - SW_Offset*T)/(T * GasConstant));
}

doublereal PDSS_Water::enthalpy_RT_ref() const
{
    doublereal T = m_temp;
    m_sub->density(T, m_p0);
    doublereal h = m_sub->enthalpy();
    m_sub->setState_TR(m_temp, m_dens);
    return ((h + EW_Offset)/(T * GasConstant));
}

doublereal PDSS_Water::entropy_R_ref() const
{
    doublereal T = m_temp;
    m_sub->density(T, m_p0);
    doublereal s = m_sub->entropy();
    m_sub->setState_TR(m_temp, m_dens);
    return ((s + SW_Offset)/GasConstant);
}

doublereal PDSS_Water::cp_R_ref() const
{
    doublereal T = m_temp;
    m_sub->density(T, m_p0);
    doublereal cp = m_sub->cp();
    m_sub->setState_TR(m_temp, m_dens);
    return (cp/GasConstant);
}

doublereal PDSS_Water::molarVolume_ref() const
{
    doublereal T = m_temp;
    m_sub->density(T, m_p0);
    doublereal mv = m_sub->molarVolume();
    m_sub->setState_TR(m_temp, m_dens);
    return (mv);
}


/**
 * Calculate the pressure (Pascals), given the temperature and density
 *  Temperature: kelvin
 *  rho: density in kg m-3
 */
doublereal PDSS_Water::pressure() const
{
    doublereal p = m_sub->pressure();
    m_pres = p;
    return p;
}


// In this routine we must be sure to only find the water branch of the
// curve and not the gas branch
void PDSS_Water::setPressure(doublereal p)
{
    doublereal T = m_temp;
    doublereal dens = m_dens;
    int waterState = WATER_LIQUID;
    if (T > m_sub->Tcrit()) {
        waterState = WATER_SUPERCRIT;
    }


#ifdef DEBUG_HKM
    //printf("waterPDSS: set pres = %g t = %g, waterState = %d\n",
    //      p, T, waterState);
#endif
    doublereal dd = m_sub->density(T, p, waterState, dens);
    if (dd <= 0.0) {
        std::string stateString = "T = " +
                                  fp2str(T) + " K and p = " + fp2str(p) + " Pa";
        throw CanteraError("PDSS_Water:setPressure()",
                           "Failed to set water SS state: " + stateString);
    }
    m_dens = dd;
    m_pres = p;

    // We are only putting the phase check here because of speed considerations.
    m_iState = m_sub->phaseState(true);
    if (! m_allowGasPhase) {
        if (m_iState != WATER_SUPERCRIT && m_iState != WATER_LIQUID && m_iState != WATER_UNSTABLELIQUID) {
            throw CanteraError("PDSS_Water::setPressure",
                               "Water State isn't liquid or crit");
        }
    }
}

// Return the volumetric thermal expansion coefficient. Units: 1/K.
/*
 * The thermal expansion coefficient is defined as
 * \f[
 * \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
 * \f]
 */
doublereal PDSS_Water::thermalExpansionCoeff() const
{
    doublereal val = m_sub->coeffThermExp();
    return val;
}

doublereal PDSS_Water::dthermalExpansionCoeffdT() const
{
    doublereal pres = pressure();
    doublereal dens_save = m_dens;
    doublereal tt = m_temp - 0.04;
    doublereal dd = m_sub->density(tt, pres, m_iState, m_dens);
    if (dd < 0.0) {
        throw CanteraError("PDSS_Water::dthermalExpansionCoeffdT",
                           "unable to solve for the density at T = " + fp2str(tt) + ", P = " + fp2str(pres));
    }
    doublereal vald = m_sub->coeffThermExp();
    m_sub->setState_TR(m_temp, dens_save);
    doublereal val2 = m_sub->coeffThermExp();
    doublereal val = (val2 - vald) / 0.04;
    return val;
}

doublereal PDSS_Water::isothermalCompressibility() const
{
    doublereal val = m_sub->isothermalCompressibility();
    return val;
}

/// critical temperature
doublereal PDSS_Water::critTemperature() const
{
    return m_sub->Tcrit();
}

/// critical pressure
doublereal PDSS_Water::critPressure() const
{
    return m_sub->Pcrit();
}

/// critical density
doublereal PDSS_Water::critDensity() const
{
    return m_sub->Rhocrit();
}

void PDSS_Water::setDensity(doublereal dens)
{
    m_dens = dens;
    m_sub->setState_TR(m_temp, m_dens);
}

doublereal PDSS_Water::density() const
{
    return m_dens;
}

void PDSS_Water::setTemperature(doublereal temp)
{
    m_temp = temp;
    doublereal dd = m_dens;
    m_sub->setState_TR(temp, dd);
}

void PDSS_Water::setState_TP(doublereal temp, doublereal pres)
{
    m_temp = temp;
    setPressure(pres);
}

void PDSS_Water::setState_TR(doublereal temp, doublereal dens)
{
    m_temp = temp;
    m_dens = dens;
    m_sub->setState_TR(m_temp, m_dens);
}

doublereal PDSS_Water::pref_safe(doublereal temp) const
{
    if (temp < m_sub->Tcrit()) {
        doublereal pp = m_sub->psat_est(temp);
        if (pp > OneAtm) {
            return pp;
        }
    } else  {
        return m_sub->Pcrit();
    }
    return OneAtm;
}

// saturation pressure
doublereal PDSS_Water::satPressure(doublereal t)
{
    doublereal pp = m_sub->psat(t, WATER_LIQUID);
    m_dens = m_sub->density();
    m_temp = t;
    return pp;
}

}