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Cantera/src/StoichSubstance.cpp

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+/**
+ *
+ *  @file StoichSubstance.cpp
+ *
+ */
+
+#ifdef WIN32
+#pragma warning(disable:4786)
+#pragma warning(disable:4503)
+#endif
+
+#include "ct_defs.h"
+#include "mix_defs.h"
+#include "StoichSubstance.h"
+#include "SpeciesThermo.h"
+
+namespace Cantera {
+
+    void StoichSubstance::initThermo() {
+        m_kk = nSpecies();
+        if (m_kk > 1) {
+            throw CanteraError("initThermo",
+                "stoichiometric substances may only contain one species.");
+        } 
+        doublereal tmin = m_spthermo->minTemp();
+        doublereal tmax = m_spthermo->maxTemp();
+        if (tmin > 0.0) m_tmin = tmin;
+        if (tmax > 0.0) m_tmax = tmax;
+        m_p0 = refPressure();
+
+        int leng = m_kk;
+        m_h0_RT.resize(leng);
+        m_cp0_R.resize(leng);
+        m_s0_R.resize(leng);
+    }
+
+
+    void StoichSubstance::_updateThermo() const {
+        doublereal tnow = temperature();
+        if (m_tlast != tnow) {
+            m_spthermo->update(tnow, m_cp0_R.begin(), m_h0_RT.begin(), 
+                m_s0_R.begin());
+            m_tlast = tnow;
+        }
+    }
+}
+
+
+
+

Cantera/src/StoichSubstance.h

@@ -0,0 +1,215 @@
+/**
+ *
+ *  @file StoichSubstance.h
+ *
+ */
+
+/*  $Author$
+ *  $Date$
+ *  $Revision$
+ *
+ *  Copyright 2001 California Institute of Technology
+ *
+ */
+
+
+#ifndef CT_STOICHSUBSTANCE_H
+#define CT_STOICHSUBSTANCE_H
+
+#include "mix_defs.h"
+#include "ThermoPhase.h"
+#include "SpeciesThermo.h"
+
+namespace Cantera {
+
+    /**
+     * @ingroup thermoprops
+     *
+     * Class StoichSubstance represents a stoichiometric (fixed composition) 
+     * incompressible substance.
+     *
+     */
+    class StoichSubstance : public ThermoPhase {
+
+    public:
+
+        StoichSubstance():
+	    m_kk(0),
+	    m_tmin(0.0),
+	    m_tmax(0.0),
+	    m_press(OneAtm),
+	    m_p0(OneAtm),
+	    m_tlast(-1.0)  {}
+
+        virtual ~StoichSubstance() {}
+
+        /**
+         * Equation of state flag. Returns the value cStoichSubstance,
+         * defined in mix_defs.h.
+         */
+        virtual int eosType() const { return cStoichSubstance; }
+
+
+        /**
+         * @name Molar Thermodynamic Properties
+         * @{
+         */
+
+        /**
+         * 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.
+         */
+        virtual doublereal enthalpy_mole() const {
+            double hh = intEnergy_mole() + m_press / molarDensity();
+            return hh;
+        }
+
+        /**
+         * 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$ is subtracted from the specified molar
+         * enthalpy to compute the molar internal energy.
+         */
+        virtual doublereal intEnergy_mole() const {
+            _updateThermo();
+            return GasConstant * temperature() * m_h0_RT[0]
+                - m_p0 / molarDensity();
+        }
+
+        /**
+         * Molar entropy. Units: J/kmol/K.  For an incompressible,
+         * stoichiometric substance, the molar entropy depends only on
+         * the temperature.
+         */
+        virtual doublereal entropy_mole() const {
+            _updateThermo();
+            return GasConstant * m_s0_R[0];
+        }
+
+
+        virtual doublereal gibbs_mole() const {
+            return enthalpy_mole() - temperature() * entropy_mole();
+        }
+
+
+        /**
+         * Molar heat capacity at constant pressure. Units: J/kmol/K.
+         * For an incompressible substance, \f$ \hat c_p = \hat c_v$.
+         */
+        virtual doublereal cp_mole() const {
+            _updateThermo();
+            return GasConstant * m_cp0_R[0];
+        }
+
+        /**
+         * Molar heat capacity at constant volume. Units: J/kmol/K.
+         * For an incompressible substance, \f$ \hat c_p = \hat c_v$.
+         */
+        virtual doublereal cv_mole() const {
+            return cp_mole();
+        }
+
+        //@}
+
+
+        /**
+         * @name 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.
+         */ 
+        virtual doublereal 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.
+         */
+        virtual void setPressure(doublereal p) {
+            m_press = p;
+        }
+
+        //@}
+
+
+        /**
+         * For a stoichiometric substance, there is only one species. 
+         * This method returns the molar gibbs function in the
+         * first element of array \c mu.
+         */
+        virtual void getChemPotentials(doublereal* mu) const {
+            mu[0] = gibbs_mole();
+        }
+
+        /**
+         * 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.
+         */
+        virtual void getStandardChemPotentials(doublereal* mu0) const {
+            mu0[0] = gibbs_mole();
+        }
+
+        /**
+         * This method returns the array of generalized
+         * concentrations.  For a stoichiomeetric substance, there is
+         * only one species, and the generalized concentration is 1.0.
+         */
+        virtual void 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. 
+         */ 
+         virtual doublereal standardConcentration(int k=0) const {
+             return 1.0;
+        }
+
+         virtual doublereal logStandardConc(int k=0) const {
+            return 0.0;
+        }
+
+        virtual void initThermo();
+
+
+    protected:
+
+        int m_kk;
+        doublereal m_tmin, m_tmax, m_press, m_p0;
+
+        mutable doublereal     m_tlast;
+        mutable array_fp      m_h0_RT;
+        mutable array_fp      m_cp0_R;
+        mutable array_fp      m_s0_R;
+
+    private:
+
+        void _updateThermo() const;
+    };
+    
+}
+        
+#endif
+
+
+
+
+