*** empty log message ***

Cantera/clib/src/ct.cpp

@@ -539,21 +539,23 @@ extern "C" {
         catch (CanteraError) { return DERR; }
     }
 
-    int DLL_EXPORT th_setState_satLiquid(int n) {
+    int DLL_EXPORT th_setState_Psat(int n, double p, double x) {
         try {
-            purefluid(n)->setState_satLiquid();
+            purefluid(n)->setState_Psat(p, x);
             return 0;
         }
         catch (CanteraError) { return -1; }
     }
 
-    int DLL_EXPORT th_setState_satVapor(int n) {
+    int DLL_EXPORT th_setState_Tsat(int n, double t, double x) {
         try {
-            purefluid(n)->setState_satVapor();
+            purefluid(n)->setState_Tsat(t, x);
             return 0;
         }
         catch (CanteraError) { return -1; }
     }
+
+
 
     //-------------- Kinetics ------------------//
 

Cantera/clib/src/ct.h

@@ -83,8 +83,8 @@ extern "C" {
     double DLL_IMPORT th_vaporFraction(int n);
     double DLL_IMPORT th_satTemperature(int n, double p);
     double DLL_IMPORT th_satPressure(int n, double t);
-    int DLL_IMPORT th_setState_satLiquid(int n);
-    int DLL_IMPORT th_setState_satVapor(int n);
+    int DLL_IMPORT th_setState_Psat(int n, double p, double x);
+    int DLL_IMPORT th_setState_Tsat(int n, double t, double x);
 #endif
 
     int DLL_IMPORT newKineticsFromXML(int mxml, int iphase, 

Cantera/matlab/cantera/GRI30.m

@@ -4,12 +4,12 @@
 %
 %     GRI-Mech 3.0 is a widely-used reaction mechanism for natural gas
 %     combustion. It contains 53 species composed of the elements H,
-%     C, O, N, and/or Ar, and contains 325 reactions, most of which
-%     are reversible. GRI-Mech 3.0, like most combustion mechanisms,
-%     is designed for use at pressures where the ideal gas law holds.
+%     C, O, N, and/or Ar, and 325 reactions, most of which are
+%     reversible. GRI-Mech 3.0, like most combustion mechanisms, is
+%     designed for use at pressures where the ideal gas law holds.
 %
 %     Function GRI30 creates the solution according to the
-%     specifications in file gri30.xml. The ideal gas equation of
+%     specifications in file gri30.cti. The ideal gas equation of
 %     state is used. Transport property evaluation is disabled by
 %     default. To enable transport properties, supply the name of
 %     the transport model to use.

Cantera/matlab/cantera/Hydrogen.m

@@ -7,5 +7,8 @@
 %   equation of state is taken from W. C. Reynolds, "Thermodynamic
 %   Properties in SI."
 %
+%   For more details, see classes Cantera::PureFluid and tpx::hydrogen in the
+%   Cantera C++ source code documentation.
+%
 n = importPhase('purefluids.cti','hydrogen');
 

Cantera/matlab/cantera/MassFlowController.m

@@ -9,7 +9,7 @@
 %    mass flow controller that maintains a constant mass flow rate
 %    independent of upstream or downstream conditions. If two reactor
 %    objects are supplied as arguments, the controller is installed
-%    between the two reactors.
+%    between the two reactors. 
 %
 %    see also: FlowDevice
 %

Cantera/matlab/cantera/Water.m

@@ -7,5 +7,8 @@
 %   equation of state is taken from W. C. Reynolds, "Thermodynamic
 %   Properties in SI."
 %
+%   For more details, see classes Cantera::PureFluid and tpx::water in the
+%   Cantera C++ source code documentation.
+%
 w = importPhase('purefluids.cti','water');
 

Cantera/matlab/cantera/private/thermomethods.cpp

@@ -29,9 +29,9 @@ static void thermoset( int nlhs, mxArray *plhs[],
         case 1:
             ierr = th_setPressure(th,*ptr); break;
         case 2:
-            ierr = th_setState_satLiquid(th); break;
+            ierr = th_setState_Psat(th,ptr[0],ptr[1]); break;
         case 3:
-            ierr = th_setState_satVapor(th); break;
+            ierr = th_setState_Tsat(th,ptr[0],ptr[1]); break;
         default:
             mexErrMsgTxt("unknown attribute.");
         }
@@ -62,7 +62,8 @@ static void thermoset( int nlhs, mxArray *plhs[],
     else if (job == 50) {
         int xy = int(*ptr);
         ierr = th_equil(th, xy);
-    } 
+    }
+    if (ierr < 0) reportError();
 
     plhs[0] = mxCreateNumericMatrix(1,1,mxDOUBLE_CLASS,mxREAL);
     double *h = mxGetPr(plhs[0]);

Cantera/python/Cantera/ThermoPhase.py

@@ -262,11 +262,11 @@ def vaporFraction(self):
         """Vapor fraction."""
         return _cantera.thermo_getfp(self._phase_id,53)
 
-    def setState_satLiquid(self):
-        _cantera.thermo_setfp(self._phase_id,7,0.0,0.0)
+    def setState_Psat(self, p, vaporFraction):
+        _cantera.thermo_setfp(self._phase_id,8, p, vaporFraction)
 
-    def setState_satVapor(self):
-        _cantera.thermo_setfp(self._phase_id,8,0.0,0.0)        
+    def setState_Tsat(self, t, vaporFraction):
+        _cantera.thermo_setfp(self._phase_id,7, t, vaporFraction)        
 
 
     def thermophase(self):

Cantera/python/Cantera/ctml_writer.py

@@ -1012,9 +1012,15 @@ def build(self, p):
 
     def is_ideal_gas(self):
         return 1
-
-class pure_solid(phase):
-    """A pure solid."""
+
+
+class stoichiometric_solid(phase):
+    """A solid compound or pure element.Stoichiometric solid phases
+    contain exactly one species, which always has unit activity. The
+    solid is assumed to have constant density. Therefore the rates of
+    reactions involving these phases do not contain any concentration
+    terms for the (one) species in the phase, since the concentration
+    is always the same.  """
     def __init__(self,
                  name = '',
                  elements = '',
@@ -1038,7 +1044,7 @@ def conc_dim(self):
     def build(self, p):
         ph = phase.build(self, p)
         e = ph.addChild("thermo")
-        e['model'] = 'SolidCompound'
+        e['model'] = 'StoichCompound'
         addFloat(e, 'density', self._dens, defunits = _umass+'/'+_ulen+'3')
         if self._tr:
             t = ph.addChild('transport')
@@ -1047,6 +1053,50 @@ def build(self, p):
         k['model'] = 'none'        
 
 
+class stoichiometric_liquid(stoichiometric_solid):
+    """A stoichiometric liquid. Currently, there is no distinction
+    between stoichiometric liquids and solids."""
+    def __init__(self,
+                 name = '',
+                 elements = '',
+                 species = '',
+                 density = -1.0,
+                 transport = 'None',
+                 initial_state = None,
+                 options = []):
+
+        stoichiometric_solid.__init__(self, name, 3, elements,
+                                      species, 'none',
+                                      initial_state, options)
+        self._dens = density
+        self._pure = 1
+        if self._dens < 0.0:
+            raise 'density must be specified.' 
+        self._tr = transport
+
+class pure_solid(stoichiometric_solid):
+    """Deprecated. Use stoichiometric_solid"""
+    def __init__(self,
+                 name = '',
+                 elements = '',
+                 species = '',
+                 density = -1.0,
+                 transport = 'None',
+                 initial_state = None,
+                 options = []):
+
+        stoichiometric_solid.__init__(self, name, 3, elements,
+                                      species, 'none',
+                                      initial_state, options)
+        self._dens = density
+        self._pure = 1
+        if self._dens < 0.0:
+            raise 'density must be specified.' 
+        self._tr = transport
+        print 'WARNING: entry type pure_solid is deprecated.'
+        print 'Use stoichiometric_solid instead.'
+
+
 class metal(phase):
     """A metal."""
     def __init__(self,
@@ -1062,8 +1112,6 @@ def __init__(self,
                        initial_state, options)
         self._dens = density
         self._pure = 0
-        #if self._dens < 0.0:
-        #    raise 'density must be specified.'        
         self._tr = transport
 
     def conc_dim(self):
@@ -1115,8 +1163,13 @@ def build(self, p):
         k['model'] = 'none'        
 
 
-class pure_fluid(phase):
-    """A pure fluid."""
+class liquid_vapor(phase):
+    """A fluid with a complete liquid/vapor equation of state.
+    This entry type selects one of a set of predefined fluids with
+    built-in liquid/vapor equations of state. The substance_flag
+    parameter selects the fluid. See purefluids.py for the usage
+    of this entry type."""
+
     def __init__(self,
                  name = '',
                  elements = '',
@@ -1310,7 +1363,10 @@ def build(self, p):
 # $Revision$
 # $Date$
 # $Log$
-# Revision 1.30  2004-02-08 13:25:21  dggoodwin
+# Revision 1.31  2004-03-12 05:59:59  dggoodwin
+# *** empty log message ***
+#
+# Revision 1.30  2004/02/08 13:25:21  dggoodwin
 # *** empty log message ***
 #
 # Revision 1.29  2004/02/08 13:22:31  dggoodwin

Cantera/python/examples/diamond.py

@@ -1,12 +1,11 @@
-#
-# A CVD example. This example computes the growth rate of a diamond film according to
-# a simplified version of a particular published growth mechanism (see file diamond.cti
-# for details). Only the surface coverage equations are solved here; the gas composition
-# is fixed. (For an example of coupled gas-phase and surface, see catcomb.py.)
-#
-# Atomic hydrogen plays an important role in diamond CVD, and this
-# example computes the growth rate and surface coverages as a function
-# of [H] at the surface for fixed temperature and [CH3].
+# A CVD example. This example computes the growth rate of a diamond
+#film according to a simplified version of a particular published
+#growth mechanism (see file diamond.cti for details). Only the surface
+#coverage equations are solved here; the gas composition is
+#fixed. (For an example of coupled gas-phase and surface, see
+#catcomb.py.)  Atomic hydrogen plays an important role in diamond CVD,
+#and this example computes the growth rate and surface coverages as a
+#function of [H] at the surface for fixed temperature and [CH3].
 
 from Cantera import *
 import math

Cantera/python/examples/rankine.py

@@ -1,37 +1,83 @@
 #
-# an ideal Rankine cycle
+# an Rankine cycle
 #
 from Cantera import *
-from Cantera.pureFluids import Water
+from Cantera.liquidvapor import Water
 
-w = Water()
+# parameters
+eta_pump = 0.6     # pump isentropic efficiency
+et_turbine = 0.8   # turbine isentropic efficiency
+pmax = 8.0e5       # maximum pressure
 
-# start with saturated liquid water at 300 K
-w.setTemperature(300.0)
-w.setState_satLiquid()
-h1 = w.enthalpy_mass()
-p1 = w.pressure()
+########################################################
+#
+# some useful functions
+#
 
-# pump it isentropically to 10 MPa
-w.setState_SP(w.entropy_mass(), 1.0e7)
-h2 = w.enthalpy_mass()
+def pump(fluid, pfinal, eta):
+    """Adiabatically pump a fluid to pressure pfinal, using
+    a pump with isentropic efficiency eta."""
+    h0 = fluid.enthalpy_mass()
+    s0 = fluid.entropy_mass()
+    fluid.setState_SP(s0, pfinal)
+    h1s = fluid.enthalpy_mass()
+    isentropic_work = h1s - h0
+    actual_work = isentropic_work / eta
+    h1 = h0 + actual_work
+    fluid.setState_HP(h1, pfinal)
+    return actual_work
 
-pump_work = h2 - h1
+def expand(fluid, pfinal, eta):
+    """Adiabatically expand a fluid to pressure pfinal, using
+    a turbine with isentropic efficiency eta."""
+    h0 = fluid.enthalpy_mass()
+    s0 = fluid.entropy_mass()
+    fluid.setState_SP(s0, pfinal)
+    h1s = fluid.enthalpy_mass()
+    isentropic_work = h0 - h1s
+    actual_work = isentropic_work * eta
+    h1 = h0 - actual_work
+    fluid.setState_HP(h1, pfinal)
+    return actual_work
 
-# heat at constant pressure to 1500 K
-w.setState_TP(1500.0, w.pressure())
-h3 = w.enthalpy_mass()
+###############################################################
 
-heat_in = h3 - h2
 
-# expand isentropically back to 300 K
-w.setState_SP(w.entropy_mass(), p1)
-h4 = w.enthalpy_mass()
+# create an object representing water
+w = Water()
+
+# start with saturated liquid water at 300 K
+w.setTemperature(300.0)
+w.setState_Tsat(0.0)
+hf = w.enthalpy_mass()
+print w
+w.setState_Tsat(1.0)
+hv = w.enthalpy_mass()
+print hv - hf
+
+print w
 
-work_out = h3 - h4
-heat_out = h4 - h1
+# pump it adiabatically to pmax
+pump_work = pump(w, pmax, eta_pump)
+print pump_work
 
-efficiency = (work_out - pump_work)/heat_in
+# heat it at constant pressure until it reaches the
+# saturated vapor state at this pressure
+#w.setState_Psat(1.0)
+#print w
 
-print 'efficiency = ',efficiency
+w.setTemperature(273.16)
+w.setState_Tsat(0.0)
+h0 = w.enthalpy_mass()
+for t in [300.0, 350.0, 400.0, 450.0, 500.0]:
+    w.setTemperature(t)
+    w.setState_Tsat(0.0)
+    hf = w.enthalpy_mass()
+    w.setState_Tsat(1.0)
+    hv = w.enthalpy_mass()
+    print t, 0.001*(hf - h0), 0.001*(hv - h0), 0.001*(hv - hf)
 
+for t in [750.0, 800.0, 850.0, 1150.0]:
+    w.setState_TP(t, 2.0e4)
+    print t, w.enthalpy_mass() - h0
+

Cantera/python/src/ctthermo_methods.cpp

@@ -159,9 +159,9 @@ thermo_setfp(PyObject *self, PyObject *args)
     case 6:
         iok = th_setElectricPotential(th, v[0]); break;
     case 7:
-        iok = th_setState_satLiquid(th); break;
+        iok = th_setState_Tsat(th, v1, v2); break;
     case 8:
-        iok = th_setState_satVapor(th); break;
+        iok = th_setState_Psat(th, v1, v2); break;
     default:
         iok = -10; 
     }

Cantera/src/Makefile.in

@@ -26,7 +26,7 @@ BASE       = State.o Elements.o Constituents.o stringUtils.o misc.o importCTML.o
              xml.o Phase.o DenseMatrix.o ctml.o funcs.o ctvector.o phasereport.o ct2ctml.o
 
 # thermodynamic properties
-THERMO     = $(BASE) ThermoPhase.o IdealGasPhase.o ConstDensityThermo.o SolidCompound.o SpeciesThermoFactory.o ThermoFactory.o
+THERMO     = $(BASE) ThermoPhase.o IdealGasPhase.o ConstDensityThermo.o StoichSubstance.o SpeciesThermoFactory.o ThermoFactory.o
 
 # homogeneous kinetics
 KINETICS   = GRI_30_Kinetics.o KineticsFactory.o GasKinetics.o FalloffFactory.o \