MetalSHEelectrons.cpp

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/**
 * @file MetalSHEelectrons.cpp
 * Definition file for the %MetalSHEElectrons class, which represents the
 * electrons in a metal that are consistent with the
 * SHE electrode (see \ref thermoprops and 
 * class \link Cantera::MetalSHEelectrons MetalSHEelectrons\endlink)
 */

/*
 * Copywrite (2005) Sandia Corporation. Under the terms of
 * Contract DE-AC04-94AL85000 with Sandia Corporation, the
 * U.S. Government retains certain rights in this software.
 *
 */

/*
 * $Id: MetalSHEelectrons.cpp 279 2009-12-05 19:08:43Z hkmoffa $ 
 */

#include "ct_defs.h"

#include "MetalSHEelectrons.h"
#include "SingleSpeciesTP.h"
#include "ThermoFactory.h"

#include <string>
using namespace std;
using namespace Cantera;

namespace Cantera {

  /*
   * ----  Constructors -------
   */
  //====================================================================================================================
  /*
   * Default Constructor for the MetalSHEelectrons class
   */
  MetalSHEelectrons::MetalSHEelectrons():
    SingleSpeciesTP(),
    xdef_(0)
  {
  }
  //====================================================================================================================
  // Create and initialize a MetalSHEelectrons ThermoPhase object 
  // from an asci input file
  /*
   * @param infile name of the input file
   * @param id     name of the phase id in the file.
   *               If this is blank, the first phase in the file is used.
   */
  MetalSHEelectrons::MetalSHEelectrons(std::string infile, std::string id) :
    SingleSpeciesTP(),
    xdef_(0)
  {
    XML_Node* root;
    if (infile == "MetalSHEelectrons_default.xml") {
      xdef_ = MetalSHEelectrons::makeDefaultXMLTree();
      root = xdef_;
    } else {
      root = get_XML_File(infile);
    }
    if (id == "-") id = "";
    XML_Node* xphase = get_XML_NameID("phase", std::string("#")+id, root);
    if (!xphase) {
      throw CanteraError("MetalSHEelectrons::MetalSHEelectrons",
                         "Couldn't find phase name in file:" + id);
    }
    // Check the model name to ensure we have compatibility
    const XML_Node& th = xphase->child("thermo");
    std::string model = th["model"];
    if (model != "MetalSHEelectrons") {
      throw CanteraError("MetalSHEelectrons::MetalSHEelectrons",
                         "thermo model attribute must be MetalSHEelectrons");
    }
    importPhase(*xphase, this);
  }
  //====================================================================================================================
  // Full Constructor.
  /*
   *  @param phaseRef XML node pointing to a MetalSHEelectrons description
   *  @param id       Id of the phase. 
   */
  MetalSHEelectrons::MetalSHEelectrons(XML_Node& xmlphase, std::string id) :
    SingleSpeciesTP(),
    xdef_(0)
  {
    if (id != "") {
      std::string idxml = xmlphase["id"];
      if (id != idxml) {
        throw CanteraError("MetalSHEelectrons::MetalSHEelectrons",
                           "id's don't match");
      }
    }
    const XML_Node& th = xmlphase.child("thermo");
    std::string model = th["model"];
    if (model != "MetalSHEelectrons") {
      throw CanteraError("MetalSHEelectrons::MetalSHEelectrons",
                         "thermo model attribute must be MetalSHEelectrons");
    }
    importPhase(xmlphase, this);
  }
  //====================================================================================================================
  // Copy constructor
  /*
   * @param right Object to be copied
   */
  MetalSHEelectrons::MetalSHEelectrons(const MetalSHEelectrons  &right) :
    SingleSpeciesTP()
  {
    operator=(right);
  }
  //====================================================================================================================
  /*
   * Destructor for the routine (virtual)
   *        
   */
  MetalSHEelectrons::~MetalSHEelectrons() 
  {
    if (xdef_) {
      delete xdef_;
    }
  }
  //====================================================================================================================
  // Assignment operator
  /*
   * @param right Object to be copied
   */
  MetalSHEelectrons &
  MetalSHEelectrons::operator=(const MetalSHEelectrons & right) 
  {
    if (&right != this) {
      SingleSpeciesTP::operator=(right);
    }

    if (xdef_) {
      delete xdef_;
    }
    xdef_ = new XML_Node(*right.xdef_);

    return *this;
  }
  //====================================================================================================================
  // Duplication function
  /*
   * This virtual function is used to create a duplicate of the
   * current phase. It's used to duplicate the phase when given
   * a ThermoPhase pointer to the phase.
   *
   * @return It returns a ThermoPhase pointer.
   */
  ThermoPhase *MetalSHEelectrons::duplMyselfAsThermoPhase() const {
    MetalSHEelectrons *stp = new MetalSHEelectrons(*this);
    return (ThermoPhase *) stp;
  }
  //====================================================================================================================

  /*
   * ---- Utilities -----
   */

  /*
   * Equation of state flag. Returns the value cStoichSubstance,
   * defined in mix_defs.h.
   */
  int MetalSHEelectrons::eosType() const {
    return cMetalSHEelectrons;
  }
  //====================================================================================================================

  /*
   * ---- Molar Thermodynamic properties of the solution ----
   */

  /**
   * ----- Mechanical Equation of State ------
   */
  //====================================================================================================================
  /*
   * Pressure. Units: Pa.
   * For an incompressible substance, the density is independent
   * of pressure. This method simply returns the stored
   * pressure value.
   */ 
  doublereal MetalSHEelectrons::pressure() const {
    return m_press;
  }
  //====================================================================================================================    
  /*
   * Set the pressure at constant temperature. Units: Pa.
   * For an incompressible substance, the density is 
   * independent of pressure. Therefore, this method only 
   * stores the specified pressure value. It does not 
   * modify the density.
   */
  void MetalSHEelectrons::setPressure(doublereal p) {
    m_press = p;
  }
  //====================================================================================================================
  /*
   * The isothermal compressibility. Units: 1/Pa.
   * The isothermal compressibility is defined as
   * \f[
   * \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T
   * \f]
   *
   *  It's equal to zero for this model, since the molar volume
   *  doesn't change with pressure or temperature.
   */
  doublereal MetalSHEelectrons::isothermalCompressibility() const {
    return -1.0/pressure();
  } 
  //====================================================================================================================    
  /*
   * The 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]
   *
   *  It's equal to zero for this model, since the molar volume
   *  doesn't change with pressure or temperature.
   */
  doublereal MetalSHEelectrons::thermalExpansionCoeff() const {
     return 1.0/temperature();

  }
  //====================================================================================================================
  /*
   * ---- Chemical Potentials and Activities ----
   */
  //====================================================================================================================
  /*
   * This method returns the array of generalized
   * concentrations.  For a stoichiomeetric substance, there is
   * only one species, and the generalized concentration is 1.0.
   */
  void MetalSHEelectrons::
  getActivityConcentrations(doublereal* c) const {
    c[0] = 1.0;
  }
  //====================================================================================================================
  /*
   * The standard concentration. This is defined as the concentration 
   * by which the generalized concentration is normalized to produce 
   * the activity. 
   */ 
  doublereal MetalSHEelectrons::standardConcentration(int k) const {
    return 1.0;
  }
  //====================================================================================================================
  /*
   * Returns the natural logarithm of the standard 
   * concentration of the kth species
   */
  doublereal MetalSHEelectrons::logStandardConc(int k) const {
    return 0.0;
  }
  //====================================================================================================================
  /*
   * Returns the units of the standard and generalized
   * concentrations Note they have the same units, as their
   * ratio is defined to be equal to the activity of the kth
   * species in the solution, which is unitless.
   *
   * This routine is used in print out applications where the
   * units are needed. Usually, MKS units are assumed throughout
   * the program and in the XML input files.
   *
   *  uA[0] = kmol units - default  = 1
   *  uA[1] = m    units - default  = -nDim(), the number of spatial
   *                                dimensions in the Phase class.
   *  uA[2] = kg   units - default  = 0;
   *  uA[3] = Pa(pressure) units - default = 0;
   *  uA[4] = Temperature units - default = 0;
   *  uA[5] = time units - default = 0
   */
  void MetalSHEelectrons::
  getUnitsStandardConc(doublereal *uA, int k, int sizeUA) const {
    for (int i = 0; i < 6; i++) {
      uA[i] = 0;
    }
  }
  //====================================================================================================================
  /*
   *  ---- Partial Molar Properties of the Solution ----
   */

  //====================================================================================================================

  /*
   * ---- Properties of the Standard State of the Species in the Solution
   * ----
   */
  //====================================================================================================================
  /*
   * Get the array of chemical potentials at unit activity 
   * \f$ \mu^0_k \f$.
   *
   * For a stoichiometric substance, there is no activity term in 
   * the chemical potential expression, and therefore the
   * standard chemical potential and the chemical potential
   * are both equal to the molar Gibbs function.
   */
  void MetalSHEelectrons::
  getStandardChemPotentials(doublereal* mu0) const {
    getGibbs_RT(mu0);
    mu0[0] *= GasConstant * temperature();
  }
  //====================================================================================================================
  /*
   * Get the nondimensional Enthalpy functions for the species
   * at their standard states at the current 
   * <I>T</I> and <I>P</I> of the solution.
   * Molar enthalpy. Units: J/kmol.  For an incompressible,
   * stoichiometric substance, the internal energy is
   * independent of pressure, and therefore the molar enthalpy
   * is \f[ \hat h(T, P) = \hat u(T) + P \hat v \f], where the
   * molar specific volume is constant.
   */
  void MetalSHEelectrons::getEnthalpy_RT(doublereal* hrt) const {
    getEnthalpy_RT_ref(hrt);
  }
  //====================================================================================================================
  /*
   * Get the array of nondimensional Entropy functions for the
   * standard state species
   * at the current <I>T</I> and <I>P</I> of the solution.
   */
  void MetalSHEelectrons::getEntropy_R(doublereal* sr) const {
    getEntropy_R_ref(sr);
    doublereal tmp = log (pressure() / m_p0);
    sr[0] -= tmp;
  }
  //====================================================================================================================
  /*
   * Get the nondimensional Gibbs functions for the species
   * at their standard states of solution at the current T and P
   * of the solution
   */
  void MetalSHEelectrons::getGibbs_RT(doublereal* grt) const {
    getGibbs_RT_ref(grt);
    doublereal tmp = log (pressure() / m_p0);
    grt[0] += tmp;
  }
  //====================================================================================================================
  /*
   * Get the nondimensional Gibbs functions for the standard
   * state of the species at the current T and P.
   */
  void MetalSHEelectrons::getCp_R(doublereal* cpr) const {  
    _updateThermo();
    cpr[0] = m_cp0_R[0];
  }
  //====================================================================================================================
  /*
   * Molar internal energy (J/kmol).
   * For an incompressible,
   * stoichiometric substance, the molar internal energy is
   * independent of pressure. Since the thermodynamic properties
   * are specified by giving the standard-state enthalpy, the
   * term \f$ P_0 \hat v\f$ is subtracted from the specified molar
   * enthalpy to compute the molar internal energy.
   */
  void MetalSHEelectrons::getIntEnergy_RT(doublereal* urt) const {
    getEnthalpy_RT(urt);
    urt[0] -= 1.0;
  }
  //====================================================================================================================
  /*
   * ---- Thermodynamic Values for the Species Reference States ----
   */
  /*
   * Molar internal energy or the reference state at the current
   * temperature, T  (J/kmol).  
   * For an incompressible,
   * stoichiometric substance, the molar internal energy is
   * independent of pressure. Since the thermodynamic properties
   * are specified by giving the standard-state enthalpy, the
   * term \f$ P_0 \hat v\f$ is subtracted from the specified molar
   * enthalpy to compute the molar internal energy.
   *
   * Note, this is equal to the standard state internal energy
   * evaluated at the reference pressure.
   */
  void MetalSHEelectrons::getIntEnergy_RT_ref(doublereal* urt) const {
    _updateThermo();
    doublereal RT = GasConstant * temperature();
    doublereal PV = m_p0 / molarDensity();
    urt[0] = m_h0_RT[0] - PV / RT;
  }
              
  /*
   * ---- Saturation Properties
   */
    
 

  /*
   * ---- Initialization and Internal functions
   */
  //====================================================================================================================
  /*
   * @internal Initialize. 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 importCTML.cpp
   */
  void MetalSHEelectrons::initThermo() {
    /*
     * Call the base class thermo initializer
     */
    SingleSpeciesTP::initThermo();
  }
  //====================================================================================================================

  void MetalSHEelectrons::initThermoXML(XML_Node& phaseNode, std::string id) {
    /*
     * Find the Thermo XML node
     */
    if (!phaseNode.hasChild("thermo")) {
      throw CanteraError("MetalSHEelectrons::initThermoXML",
                         "no thermo XML node");
    }
    XML_Node &tnode = phaseNode.child("thermo");
    doublereal dens = 2.65E3;
    if (tnode.hasChild("density")) {
      dens = getFloatDefaultUnits(tnode, "density", "kg/m3");
    }
    setDensity(dens);
    SingleSpeciesTP::initThermoXML(phaseNode, id);
  }
  //====================================================================================================================
  XML_Node *MetalSHEelectrons::makeDefaultXMLTree() 
  {
    XML_Node *xtop = new XML_Node("ctml", 0);
    XML_Node &xv = xtop->addChild("validate");
    xv.addAttribute("reactions", "yes");
    xv.addAttribute("species", "yes");

    XML_Node &xp = xtop->addChild("phase");
    xp.addAttribute("dim", "3");
    xp.addAttribute("id", "MetalSHEelectrons");
    XML_Node &xe = xp.addChild("elementArray", "E");
    xe.addAttribute("datasrc", "elements.xml");
    XML_Node &xs = xp.addChild("speciesArray", "she_electron");
    xs.addAttribute("datasrc", "#species_Metal_SHEelectrons");
    XML_Node &xt = xp.addChild("thermo");
    xt.addAttribute("model", "metalSHEelectrons");
    XML_Node &xtr = xp.addChild("transport");
    xtr.addAttribute("model", "none");
    XML_Node &xk = xp.addChild("kinetics");
    xk.addAttribute("model", "none");

    XML_Node &xsd = xtop->addChild("speciesData");
    xsd.addAttribute("id", "species_Metal_SHEelectrons");

    XML_Node &xsp = xsd.addChild("species");
    xsp.addAttribute("name", "she_electron");
    xsp.addChild("atomArray", "E:1");
    xsp.addChild("charge", "-1");
    XML_Node &xspt = xsp.addChild("thermo");

    XML_Node &xN1 = xspt.addChild("NASA");
    xN1.addAttribute("Tmax", "1000.");
    xN1.addAttribute("Tmin", "200.");
    xN1.addAttribute("P0", "100000.0");
    XML_Node &xF1 = xsd.addChild("floatArray", 
                                 "1.172165560E+00,   3.990260375E-03,  -9.739075500E-06, "
                                 "1.007860470E-08, -3.688058805E-12, -4.589675865E+02,  3.415051190E-01" );
    xF1.addAttribute("name", "coeffs");
    xF1.addAttribute("size", "7");

    XML_Node &xN2 = xspt.addChild("NASA");
    xN2.addAttribute("Tmax", "6000.");
    xN2.addAttribute("Tmin", "1000.");
    xN2.addAttribute("P0", "100000.0");
    XML_Node &xF2 = xsd.addChild("floatArray", 
                                 "1.466432895E+00,  4.133039835E-04, -7.320116750E-08, 7.705017950E-12,"
                                 "-3.444022160E-16, -4.065327985E+02, -5.121644350E-01");
    xF2.addAttribute("name", "coeffs");
    xF2.addAttribute("size", "7");

    return xtop;
  }
  //====================================================================================================================
  /*
   * setParameters:
   *
   *   Generic routine that is used to set the parameters used
   *   by this model.
   *        C[0] = density of phase [ kg/m3 ]
   */
  void MetalSHEelectrons::setParameters(int n, doublereal * const c) {
    doublereal rho = c[0];
    setDensity(rho);
  }
  //====================================================================================================================
  /*
   * getParameters:
   *
   *   Generic routine that is used to get the parameters used
   *   by this model.
   *        n = 1
   *        C[0] = density of phase [ kg/m3 ]
   */
  void MetalSHEelectrons::getParameters(int &n, doublereal * const c) const {
    doublereal rho = density();
    n = 1;
    c[0] = rho;
  }
  //====================================================================================================================
  /*
   * Reads an xml data block for the parameters needed by this
   * routine. eosdata is a reference to the xml thermo block, and looks
   * like this:
   * 
   *   <phase id="stoichsolid" >
   *     <thermo model="StoichSubstance">
   *         <density units="g/cm3">3.52</density>
   *     </thermo>
   *   </phase>
   */
  void MetalSHEelectrons::setParametersFromXML(const XML_Node& eosdata) {
    std::string model = eosdata["model"];
    if (model != "MetalSHEelectrons") {
      throw CanteraError("MetalSHEelectrons::setParametersFromXML",
                         "thermo model attribute must be MetalSHEelectrons");
    }
    doublereal rho = 2.65E3;
    if (eosdata.hasChild("density")) {
      rho = getFloat(eosdata, "density", "toSI");
    }
    setDensity(rho);
  }
  //====================================================================================================================

}