Added functions to PureFluidPhase.
Added a read of p0 for shomate. Note, we still are not honoring that value. This will change most computed results when we change this.
This commit is contained in:
Harry Moffat
parent
1522cded0a
commit
6baf8238b6
3 changed files with 389 additions and 216 deletions
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@ -76,239 +76,323 @@ namespace Cantera {
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PureFluidPhase::~PureFluidPhase() {
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delete m_sub;
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}
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PureFluidPhase::~PureFluidPhase() {
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delete m_sub;
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}
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void PureFluidPhase::
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initThermo() {
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if (m_sub) delete m_sub;
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m_sub = tpx::GetSub(m_subflag);
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if (m_sub == 0) {
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throw CanteraError("PureFluidPhase::initThermo",
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"could not create new substance object.");
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}
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m_mw = m_sub->MolWt();
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m_weight[0] = m_mw;
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setMolecularWeight(0,m_mw);
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double one = 1.0;
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setMoleFractions(&one);
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double cp0_R, h0_RT, s0_R, T0, p;
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T0 = 298.15;
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if (T0 < m_sub->Tcrit()) {
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m_sub->Set(tpx::TX, T0, 1.0);
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p = 0.01*m_sub->P();
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}
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else {
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p = 0.001*m_sub->Pcrit();
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}
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m_sub->Set(tpx::TP, T0, p);
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void PureFluidPhase::
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initThermo() {
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if (m_sub) delete m_sub;
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m_sub = tpx::GetSub(m_subflag);
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if (m_sub == 0) {
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throw CanteraError("PureFluidPhase::initThermo",
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"could not create new substance object.");
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}
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m_mw = m_sub->MolWt();
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m_weight[0] = m_mw;
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setMolecularWeight(0,m_mw);
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double one = 1.0;
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setMoleFractions(&one);
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double cp0_R, h0_RT, s0_R, T0, p;
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T0 = 298.15;
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if (T0 < m_sub->Tcrit()) {
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m_sub->Set(tpx::TX, T0, 1.0);
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p = 0.01*m_sub->P();
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}
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else {
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p = 0.001*m_sub->Pcrit();
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}
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p = 0.001 * p;
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m_sub->Set(tpx::TP, T0, p);
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m_spthermo->update_one(0, T0, &cp0_R, &h0_RT, &s0_R);
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double s_R = s0_R - log(p/refPressure());
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m_sub->setStdState(h0_RT*GasConstant*298.15/m_mw,
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s_R*GasConstant/m_mw, T0, p);
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if (m_verbose) {
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writelog("PureFluidPhase::initThermo: initialized phase "
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+id()+"\n");
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}
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m_spthermo->update_one(0, T0, &cp0_R, &h0_RT, &s0_R);
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double s_R = s0_R - log(p/refPressure());
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m_sub->setStdState(h0_RT*GasConstant*298.15/m_mw,
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s_R*GasConstant/m_mw, T0, p);
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if (m_verbose) {
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writelog("PureFluidPhase::initThermo: initialized phase "
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+id()+"\n");
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}
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}
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void PureFluidPhase::
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setParametersFromXML(const XML_Node& eosdata) {
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eosdata._require("model","PureFluid");
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m_subflag = atoi(eosdata["fluid_type"].c_str());
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if (m_subflag < 0)
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throw CanteraError("PureFluidPhase::setParametersFromXML",
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"missing or negative substance flag");
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}
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void PureFluidPhase::
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setParametersFromXML(const XML_Node& eosdata) {
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eosdata._require("model","PureFluid");
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m_subflag = atoi(eosdata["fluid_type"].c_str());
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if (m_subflag < 0)
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throw CanteraError("PureFluidPhase::setParametersFromXML",
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"missing or negative substance flag");
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}
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doublereal PureFluidPhase::
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enthalpy_mole() const {
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setTPXState();
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doublereal h = m_sub->h() * m_mw;
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check(h);
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return h;
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}
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doublereal PureFluidPhase::
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enthalpy_mole() const {
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setTPXState();
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doublereal h = m_sub->h() * m_mw;
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check(h);
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return h;
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}
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doublereal PureFluidPhase::
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intEnergy_mole() const {
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setTPXState();
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doublereal u = m_sub->u() * m_mw;
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check(u);
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return u;
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}
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doublereal PureFluidPhase::
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intEnergy_mole() const {
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setTPXState();
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doublereal u = m_sub->u() * m_mw;
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check(u);
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return u;
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}
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doublereal PureFluidPhase::
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entropy_mole() const {
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setTPXState();
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doublereal s = m_sub->s() * m_mw;
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check(s);
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return s;
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}
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doublereal PureFluidPhase::
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entropy_mole() const {
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setTPXState();
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doublereal s = m_sub->s() * m_mw;
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check(s);
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return s;
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}
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doublereal PureFluidPhase::
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gibbs_mole() const {
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setTPXState();
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doublereal g = m_sub->g() * m_mw;
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check(g);
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return g;
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}
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doublereal PureFluidPhase::
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gibbs_mole() const {
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setTPXState();
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doublereal g = m_sub->g() * m_mw;
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check(g);
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return g;
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}
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doublereal PureFluidPhase::
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cp_mole() const {
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setTPXState();
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doublereal cp = m_sub->cp() * m_mw;
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check(cp);
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return cp;
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}
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doublereal PureFluidPhase::
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cp_mole() const {
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setTPXState();
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doublereal cp = m_sub->cp() * m_mw;
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check(cp);
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return cp;
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}
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doublereal PureFluidPhase::
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cv_mole() const {
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setTPXState();
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doublereal cv = m_sub->cv() * m_mw;
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check(cv);
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return cv;
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}
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doublereal PureFluidPhase::
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cv_mole() const {
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setTPXState();
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doublereal cv = m_sub->cv() * m_mw;
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check(cv);
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return cv;
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}
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doublereal PureFluidPhase::
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pressure() const {
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setTPXState();
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doublereal p = m_sub->P();
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check(p);
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return p;
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}
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doublereal PureFluidPhase::
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pressure() const {
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setTPXState();
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doublereal p = m_sub->P();
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check(p);
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return p;
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}
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void PureFluidPhase::
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setPressure(doublereal p) {
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Set(tpx::TP, temperature(), p);
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setDensity(1.0/m_sub->v());
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check();
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}
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void PureFluidPhase::
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setPressure(doublereal p) {
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Set(tpx::TP, temperature(), p);
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setDensity(1.0/m_sub->v());
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check();
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}
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void PureFluidPhase::Set(int n, double x, double y) const {
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try {
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m_sub->Set(n, x, y);
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}
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catch(tpx::TPX_Error) {
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reportTPXError();
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}
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void PureFluidPhase::Set(int n, double x, double y) const {
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try {
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m_sub->Set(n, x, y);
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}
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catch(tpx::TPX_Error) {
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reportTPXError();
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}
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}
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void PureFluidPhase::setTPXState() const {
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Set(tpx::TV, temperature(), 1.0/density());
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}
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void PureFluidPhase::setTPXState() const {
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Set(tpx::TV, temperature(), 1.0/density());
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}
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void PureFluidPhase::check(doublereal v) const {
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if (m_sub->Error() || v == tpx::Undef) {
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throw CanteraError("PureFluidPhase",string(tpx::errorMsg(
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m_sub->Error())));
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}
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void PureFluidPhase::check(doublereal v) const {
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if (m_sub->Error() || v == tpx::Undef) {
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throw CanteraError("PureFluidPhase",string(tpx::errorMsg(
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m_sub->Error())));
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}
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}
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void PureFluidPhase::reportTPXError() const {
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string msg = tpx::TPX_Error::ErrorMessage;
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string proc = "tpx::"+tpx::TPX_Error::ErrorProcedure;
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throw CanteraError(proc,msg);
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}
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void PureFluidPhase::reportTPXError() const {
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string msg = tpx::TPX_Error::ErrorMessage;
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string proc = "tpx::"+tpx::TPX_Error::ErrorProcedure;
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throw CanteraError(proc,msg);
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}
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doublereal PureFluidPhase::isothermalCompressibility() const {
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return m_sub->isothermalCompressibility();
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}
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doublereal PureFluidPhase::isothermalCompressibility() const {
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return m_sub->isothermalCompressibility();
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}
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doublereal PureFluidPhase::thermalExpansionCoeff() const {
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return m_sub->thermalExpansionCoeff();
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}
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doublereal PureFluidPhase::thermalExpansionCoeff() const {
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return m_sub->thermalExpansionCoeff();
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}
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tpx::Substance& PureFluidPhase::TPX_Substance() { return *m_sub; }
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tpx::Substance& PureFluidPhase::TPX_Substance() { return *m_sub; }
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/// critical temperature
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doublereal PureFluidPhase::critTemperature() const { return m_sub->Tcrit(); }
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//====================================================================================================================
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// Get the nondimensional Enthalpy functions for the species
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// at their standard states at the current <I>T</I> and <I>P</I> of the solution.
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/*
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* @param hrt Output vector of nondimensional standard state enthalpies.
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* Length: m_kk.
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*/
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void PureFluidPhase::getEnthalpy_RT(doublereal* hrt) const {
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doublereal rt = _RT();
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doublereal h = enthalpy_mole();
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hrt[0] = h / rt;
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}
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//====================================================================================================================
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// Get the array of nondimensional Entropy functions for the
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// standard state species at the current <I>T</I> and <I>P</I> of the solution.
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/*
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* @param sr Output vector of nondimensional standard state entropies.
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* Length: m_kk.
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*/
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void PureFluidPhase::getEntropy_R(doublereal* sr) const {
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doublereal s = entropy_mole();
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sr[0] = s / GasConstant;
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}
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//====================================================================================================================
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// Get the nondimensional Gibbs functions for the species
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// in their standard states at the current <I>T</I> and <I>P</I> of the solution.
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/*
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* @param grt Output vector of nondimensional standard state gibbs free energies
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* Length: m_kk.
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*/
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void PureFluidPhase::getGibbs_RT(doublereal* grt) const {
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doublereal rt = _RT();
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doublereal g = gibbs_mole();
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grt[0] = g / rt;
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}
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//====================================================================================================================
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// Returns the vector of nondimensional enthalpies of the reference state at the current temperature
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// of the solution and the reference pressure for the species.
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/*
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* This base function will throw a CanteraException unless
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* it is overwritten in a derived class.
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*
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* @param hrt Output vector containing the nondimensional reference state enthalpies
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* Length: m_kk.
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*/
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void PureFluidPhase::getEnthalpy_RT_ref(doublereal *hrt) const {
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double psave = pressure();
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double t = temperature();
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double pref = m_spthermo->refPressure();
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Set(tpx::TP, t, pref);
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getEnthalpy_RT(hrt);
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Set(tpx::TP, t, psave);
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}
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//====================================================================================================================
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// Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature
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// of the solution and the reference pressure for the species.
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/*
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* @param grt Output vector containing the nondimensional reference state
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* Gibbs Free energies. Length: m_kk.
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*/
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void PureFluidPhase::getGibbs_RT_ref(doublereal *grt) const {
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double psave = pressure();
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double t = temperature();
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double pref = m_spthermo->refPressure();
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Set(tpx::TP, t, pref);
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getGibbs_RT(grt);
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Set(tpx::TP, t, psave);
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}
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//====================================================================================================================
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// Returns the vector of nondimensional entropies of the reference state at the current temperature
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// of the solution and the reference pressure for each species.
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/*!
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* @param er Output vector containing the nondimensional reference state
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* entropies. Length: m_kk.
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*/
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void PureFluidPhase::getEntropy_R_ref(doublereal *er) const {
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}
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//====================================================================================================================
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/// critical temperature
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doublereal PureFluidPhase::critTemperature() const { return m_sub->Tcrit(); }
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/// critical pressure
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doublereal PureFluidPhase::critPressure() const { return m_sub->Pcrit(); }
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/// critical pressure
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doublereal PureFluidPhase::critPressure() const { return m_sub->Pcrit(); }
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/// critical density
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doublereal PureFluidPhase::critDensity() const { return 1.0/m_sub->Vcrit(); }
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/// critical density
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doublereal PureFluidPhase::critDensity() const { return 1.0/m_sub->Vcrit(); }
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/// saturation temperature
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doublereal PureFluidPhase::satTemperature(doublereal p) const {
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try {
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doublereal ts = m_sub->Tsat(p);
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return ts;
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}
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catch(tpx::TPX_Error) {
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reportTPXError();
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return -1.0;
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}
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/// saturation temperature
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doublereal PureFluidPhase::satTemperature(doublereal p) const {
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try {
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doublereal ts = m_sub->Tsat(p);
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return ts;
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}
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catch(tpx::TPX_Error) {
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reportTPXError();
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return -1.0;
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}
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}
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void PureFluidPhase::setState_HP(doublereal h, doublereal p,
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doublereal tol) {
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Set(tpx::HP, h, p);
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setState_TR(m_sub->Temp(), 1.0/m_sub->v());
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check();
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}
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void PureFluidPhase::setState_HP(doublereal h, doublereal p,
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doublereal tol) {
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Set(tpx::HP, h, p);
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setState_TR(m_sub->Temp(), 1.0/m_sub->v());
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check();
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}
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void PureFluidPhase::setState_UV(doublereal u, doublereal v,
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doublereal tol) {
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Set(tpx::UV, u, v);
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setState_TR(m_sub->Temp(), 1.0/m_sub->v());
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check();
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}
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void PureFluidPhase::setState_UV(doublereal u, doublereal v,
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doublereal tol) {
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Set(tpx::UV, u, v);
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setState_TR(m_sub->Temp(), 1.0/m_sub->v());
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check();
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}
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void PureFluidPhase::setState_SV(doublereal s, doublereal v,
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doublereal tol) {
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Set(tpx::SV, s, v);
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setState_TR(m_sub->Temp(), 1.0/m_sub->v());
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check();
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}
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void PureFluidPhase::setState_SV(doublereal s, doublereal v,
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doublereal tol) {
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Set(tpx::SV, s, v);
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setState_TR(m_sub->Temp(), 1.0/m_sub->v());
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check();
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}
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void PureFluidPhase::setState_SP(doublereal s, doublereal p,
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doublereal tol) {
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Set(tpx::SP, s, p);
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setState_TR(m_sub->Temp(), 1.0/m_sub->v());
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check();
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}
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void PureFluidPhase::setState_SP(doublereal s, doublereal p,
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doublereal tol) {
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Set(tpx::SP, s, p);
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setState_TR(m_sub->Temp(), 1.0/m_sub->v());
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check();
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}
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/// saturation pressure
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doublereal PureFluidPhase::satPressure(doublereal t) const {
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doublereal vsv = m_sub->v();
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try {
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Set(tpx::TV,t,vsv);
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doublereal ps = m_sub->Ps();
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return ps;
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}
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catch(tpx::TPX_Error) {
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reportTPXError();
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return -1.0;
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}
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// saturation pressure
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doublereal PureFluidPhase::satPressure(doublereal t) const {
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doublereal vsv = m_sub->v();
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try {
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Set(tpx::TV,t,vsv);
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doublereal ps = m_sub->Ps();
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return ps;
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}
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catch(tpx::TPX_Error) {
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reportTPXError();
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return -1.0;
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}
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}
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doublereal PureFluidPhase::vaporFraction() const {
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setTPXState();
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doublereal x = m_sub->x();
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check(x);
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return x;
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}
|
||||
doublereal PureFluidPhase::vaporFraction() const {
|
||||
setTPXState();
|
||||
doublereal x = m_sub->x();
|
||||
check(x);
|
||||
return x;
|
||||
}
|
||||
|
||||
void PureFluidPhase::setState_Tsat(doublereal t, doublereal x) {
|
||||
setTemperature(t);
|
||||
setTPXState();
|
||||
Set(tpx::TX, t, x);
|
||||
setDensity(1.0/m_sub->v());
|
||||
check();
|
||||
}
|
||||
void PureFluidPhase::setState_Tsat(doublereal t, doublereal x) {
|
||||
setTemperature(t);
|
||||
setTPXState();
|
||||
Set(tpx::TX, t, x);
|
||||
setDensity(1.0/m_sub->v());
|
||||
check();
|
||||
}
|
||||
|
||||
void PureFluidPhase::setState_Psat(doublereal p, doublereal x) {
|
||||
setTPXState();
|
||||
Set(tpx::PX, p, x);
|
||||
setTemperature(m_sub->Temp());
|
||||
setDensity(1.0/m_sub->v());
|
||||
check();
|
||||
}
|
||||
void PureFluidPhase::setState_Psat(doublereal p, doublereal x) {
|
||||
setTPXState();
|
||||
Set(tpx::PX, p, x);
|
||||
setTemperature(m_sub->Temp());
|
||||
setDensity(1.0/m_sub->v());
|
||||
check();
|
||||
}
|
||||
|
||||
|
||||
/**
|
||||
|
|
@ -435,7 +519,7 @@ namespace Cantera {
|
|||
void PureFluidPhase::reportCSV(std::ofstream& csvFile) const {
|
||||
|
||||
|
||||
csvFile.precision(3);
|
||||
csvFile.precision(3);
|
||||
int tabS = 15;
|
||||
int tabM = 30;
|
||||
int tabL = 40;
|
||||
|
|
@ -541,9 +625,9 @@ namespace Cantera {
|
|||
}
|
||||
csvFile << endl;
|
||||
/*
|
||||
csvFile.fill('-');
|
||||
csvFile << setw(tabS+(tabM+1)*pNames.size()) << "-\n";
|
||||
csvFile.fill(' ');
|
||||
csvFile.fill('-');
|
||||
csvFile << setw(tabS+(tabM+1)*pNames.size()) << "-\n";
|
||||
csvFile.fill(' ');
|
||||
*/
|
||||
for (int k = 0; k < kk; k++) {
|
||||
csvFile << setw(tabS) << speciesName(k) + ",";
|
||||
|
|
|
|||
|
|
@ -34,7 +34,7 @@
|
|||
#include "mix_defs.h"
|
||||
|
||||
namespace tpx {
|
||||
class Substance;
|
||||
class Substance;
|
||||
}
|
||||
|
||||
namespace Cantera {
|
||||
|
|
@ -107,7 +107,7 @@ namespace Cantera {
|
|||
/// Molar Gibbs function. Units: J/kmol.
|
||||
virtual doublereal gibbs_mole() const;
|
||||
|
||||
/// Molar heat capacity at constant pressure. Units: J/kmol/K.
|
||||
/// Molar heat capacity at constant pressure. Units: J/kmol/K.
|
||||
virtual doublereal cp_mole() const;
|
||||
|
||||
/// Molar heat capacity at constant volume. Units: J/kmol/K.
|
||||
|
|
@ -163,20 +163,77 @@ namespace Cantera {
|
|||
//! Returns a reference to the substance object
|
||||
tpx::Substance& TPX_Substance();
|
||||
|
||||
/// critical temperature
|
||||
virtual doublereal critTemperature() const;
|
||||
|
||||
/// critical pressure
|
||||
virtual doublereal critPressure() const;
|
||||
|
||||
/// critical density
|
||||
virtual doublereal critDensity() const;
|
||||
|
||||
/// saturation temperature
|
||||
//@}
|
||||
/// @name Properties of the Standard State of the Species in the Solution
|
||||
//@{
|
||||
|
||||
|
||||
//! 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.
|
||||
/*!
|
||||
* @param p Pressure (Pa)
|
||||
* @param hrt Output vector of nondimensional standard state enthalpies.
|
||||
* Length: m_kk.
|
||||
*/
|
||||
virtual doublereal satTemperature(doublereal p) const;
|
||||
virtual void getEnthalpy_RT(doublereal* hrt) const;
|
||||
|
||||
//! 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.
|
||||
/*!
|
||||
* @param sr Output vector of nondimensional standard state entropies.
|
||||
* Length: m_kk.
|
||||
*/
|
||||
virtual void getEntropy_R(doublereal* sr) const;
|
||||
|
||||
//! Get the nondimensional Gibbs functions for the species
|
||||
//! in their standard states at the current <I>T</I> and <I>P</I> of the solution.
|
||||
/*!
|
||||
* @param grt Output vector of nondimensional standard state gibbs free energies
|
||||
* Length: m_kk.
|
||||
*/
|
||||
virtual void getGibbs_RT(doublereal* grt) const;
|
||||
|
||||
|
||||
//@}
|
||||
/// @name Thermodynamic Values for the Species Reference States
|
||||
//@{
|
||||
|
||||
//! Returns the vector of nondimensional enthalpies of the reference state at the current temperature
|
||||
//! of the solution and the reference pressure for the species.
|
||||
/*!
|
||||
* This base function will throw a CanteraException unless
|
||||
* it is overwritten in a derived class.
|
||||
*
|
||||
* @param hrt Output vector containing the nondimensional reference state enthalpies
|
||||
* Length: m_kk.
|
||||
*/
|
||||
virtual void getEnthalpy_RT_ref(doublereal *hrt) const;
|
||||
|
||||
//! 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.
|
||||
/*!
|
||||
* @param grt Output vector containing the nondimensional reference state
|
||||
* Gibbs Free energies. Length: m_kk.
|
||||
*/
|
||||
virtual void getGibbs_RT_ref(doublereal *grt) const;
|
||||
|
||||
//! Returns the vector of nondimensional
|
||||
//! entropies of the reference state at the current temperature
|
||||
//! of the solution and the reference pressure for each species.
|
||||
/*!
|
||||
* @param er Output vector containing the nondimensional reference state
|
||||
* entropies. Length: m_kk.
|
||||
*/
|
||||
virtual void getEntropy_R_ref(doublereal *er) const;
|
||||
|
||||
|
||||
/**
|
||||
* @name Setting the State
|
||||
*
|
||||
* These methods set all or part of the thermodynamic state.
|
||||
* @{
|
||||
*/
|
||||
|
||||
|
||||
//! Set the internally storred specific enthalpy (J/kg) and pressure (Pa) of the phase.
|
||||
/*!
|
||||
|
|
@ -227,8 +284,25 @@ namespace Cantera {
|
|||
virtual void setState_SP(doublereal s, doublereal p,
|
||||
doublereal tol = 1.e-8);
|
||||
|
||||
//@}
|
||||
|
||||
//! @name Critical State Properties
|
||||
/*!
|
||||
* Critical properties for the pure fluid
|
||||
*/
|
||||
//@{
|
||||
|
||||
//! critical temperature
|
||||
virtual doublereal critTemperature() const;
|
||||
|
||||
//! critical pressure
|
||||
virtual doublereal critPressure() const;
|
||||
|
||||
//! critical density
|
||||
virtual doublereal critDensity() const;
|
||||
|
||||
//@}
|
||||
|
||||
//! @name Saturation properties.
|
||||
/*!
|
||||
* These methods are only implemented by subclasses that
|
||||
|
|
@ -237,6 +311,13 @@ namespace Cantera {
|
|||
*/
|
||||
//@{
|
||||
|
||||
|
||||
//! saturation temperature
|
||||
/*!
|
||||
* @param p Pressure (Pa)
|
||||
*/
|
||||
virtual doublereal satTemperature(doublereal p) const;
|
||||
|
||||
//! Return the saturation pressure given the temperatur
|
||||
/*!
|
||||
* @param t Temperature (Kelvin)
|
||||
|
|
|
|||
|
|
@ -616,12 +616,21 @@ namespace Cantera {
|
|||
static void installShomateThermoFromXML(std::string speciesName, SpeciesThermo& sp, int k,
|
||||
const XML_Node* f0ptr, const XML_Node* f1ptr) {
|
||||
doublereal tmin0, tmax0, tmin1, tmax1, tmin, tmid, tmax;
|
||||
|
||||
const XML_Node& f0 = *f0ptr;
|
||||
bool dualRange = false;
|
||||
if (f1ptr) {dualRange = true;}
|
||||
tmin0 = fpValue(f0["Tmin"]);
|
||||
tmax0 = fpValue(f0["Tmax"]);
|
||||
|
||||
doublereal p0 = OneAtm;
|
||||
if (f0.hasAttrib("P0")) {
|
||||
p0 = fpValue(f0["P0"]);
|
||||
}
|
||||
if (f0.hasAttrib("Pref")) {
|
||||
p0 = fpValue(f0["Pref"]);
|
||||
}
|
||||
p0 = OneAtm;
|
||||
|
||||
tmin1 = tmax0;
|
||||
tmax1 = tmin1 + 0.0001;
|
||||
if (dualRange) {
|
||||
|
|
@ -655,7 +664,6 @@ namespace Cantera {
|
|||
}
|
||||
array_fp c(15);
|
||||
c[0] = tmid;
|
||||
doublereal p0 = OneAtm;
|
||||
copy(c0.begin(), c0.begin()+7, c.begin() + 1);
|
||||
copy(c1.begin(), c1.begin()+7, c.begin() + 8);
|
||||
sp.install(speciesName, k, SHOMATE, &c[0], tmin, tmax, p0);
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue