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This commit is contained in:
Dave Goodwin
parent
c1fc4ef78d
commit
9bb4295a5c
4 changed files with 177 additions and 11 deletions
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@ -1084,13 +1084,15 @@ class state:
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mole_fractions = None,
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mass_fractions = None,
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density = None,
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coverages = None):
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coverages = None,
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solute_molalities = None):
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self._t = temperature
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self._p = pressure
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self._rho = density
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self._x = mole_fractions
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self._y = mass_fractions
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self._c = coverages
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self._m = solute_molalities
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def build(self, ph):
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st = ph.addChild('state')
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@ -1100,6 +1102,7 @@ class state:
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if self._x: st.addChild('moleFractions', self._x)
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if self._y: st.addChild('massFractions', self._y)
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if self._c: st.addChild('coverages', self._c)
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if self._m: st.addChild('soluteMolalities', self._m)
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class phase:
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@ -1650,6 +1653,141 @@ class edge(phase):
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def conc_dim(self):
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return (1, -1)
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class binary_salt_parameters:
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def __init__(self,
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cation = "",
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anion = "",
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beta0 = None,
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beta1 = None,
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beta2 = None,
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Cphi = None,
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Alpha1 = -1.0):
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self._cation = cation
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self._anion = anion
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self._beta0 = beta0
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self._beta1 = beta1
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self._Cphi = Cphi
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self._Alpha1 = Alpha1
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def build(self, a):
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s = a.addChild("binarySaltParameters")
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s["cation"] = self._cation
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s["anion"] = self._anion
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s.addChild("beta0", self._beta0)
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s.addChild("beta1", self._beta1)
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s.addChild("beta2", self._beta2)
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s.addChild("Cphi", self._Cphi)
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s.addChild("Alpha1", self._Alpha1)
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class theta_anion:
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def __init__(self,
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anions = None,
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theta = 0.0):
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self._anions = anions
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self._theta = theta
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def build(self, a):
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s = a.addChild("thetaAnion")
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s["anion1"] = self._anions[0]
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s["anion2"] = self._anions[1]
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s.addChild("Theta", self._theta)
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class psi_common_cation:
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def __init__(self,
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anions = None,
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cation = '',
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theta = 0.0,
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psi = 0.0):
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self._anions = anions
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self._cation = cation
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self._theta = theta
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self._psi = psi
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def build(self, a):
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s = a.addChild("psiCommonCation")
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s["anion1"] = self._anions[0]
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s["anion2"] = self._anions[1]
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s["cation"] = self._cation
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s.addChild("Theta", self._theta)
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s.addChild("Psi", self._psi)
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class psi_common_anion:
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def __init__(self,
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anion = '',
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cations = None,
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theta = 0.0,
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psi = 0.0):
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self._anion = anion
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self._cations = cations
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self._theta = theta
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self._psi = psi
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def build(self, a):
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s = a.addChild("psiCommonAnion")
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s["anion1"] = self._cations[0]
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s["anion2"] = self._cations[1]
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s["cation"] = self._anion
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s.addChild("Theta", self._theta)
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s.addChild("Psi", self._psi)
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class theta_cation:
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def __init__(self,
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cations = None,
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theta = 0.0):
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self._cations = cations
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self._theta = theta
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def build(self, a):
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s = a.addChild("thetaCation")
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s["cation1"] = self._anions[0]
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s["cation2"] = self._anions[1]
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s.addChild("Theta", self._theta)
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class pitzer:
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def __init__(self,
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temp_model = "",
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A_Debye = "",
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default_ionic_radius = -1.0,
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class electrolyte(phase):
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"""An electrolye solution obeying the HMW model."""
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def __init__(self,
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name = '',
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elements = '',
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species = '',
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transport = 'None',
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initial_state = None,
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solvent = '',
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standard_concentration = '',
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activity_coefficients = None,
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options = []):
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phase.__init__(self, name, 3, elements, species, 'none',
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initial_state, options)
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self._pure = 0
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self._solvent = solvent
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self._stdconc = standard_concentration
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def conc_dim(self):
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return (1,-3)
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def build(self, p):
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ph = phase.build(self, p)
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e = ph.addChild("thermo")
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sc = e.addChild("standardConc")
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sc['model'] = self._stdconc
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e['model'] = 'HMW'
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e.addChild("activity_coefficients")
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addFloat(e, 'density', self._dens, defunits = _umass+'/'+_ulen+'3')
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if self._tr:
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t = ph.addChild('transport')
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t['model'] = self._tr
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k = ph.addChild("kinetics")
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k['model'] = 'none'
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#-------------------------------------------------------------------
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@ -53,20 +53,28 @@
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#include "LatticePhase.h"
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#endif
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#ifdef WITH_ELECTROLYTES
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#include "HMWSoln.h"
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#endif
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using namespace std;
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namespace Cantera {
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ThermoFactory* ThermoFactory::s_factory = 0;
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static int ntypes = 9;
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static int ntypes = 10;
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static string _types[] = {"IdealGas", "Incompressible",
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"Surface", "Edge", "Metal", "StoichSubstance",
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"PureFluid", "LatticeSolid", "Lattice"};
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"PureFluid", "LatticeSolid", "Lattice",
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"HMW"
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};
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static int _itypes[] = {cIdealGas, cIncompressible,
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cSurf, cEdge, cMetal, cStoichSubstance,
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cPureFluid, cLatticeSolid, cLattice};
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cPureFluid, cLatticeSolid, cLattice,
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cHMW
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};
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/*
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* This method returns a new instance of a subclass of ThermoPhase
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@ -130,6 +138,11 @@ namespace Cantera {
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th = new PureFluidPhase;
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break;
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#endif
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#ifdef WITH_ELECTROLYTES
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case cHMW:
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th = new HMWSoln;
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break;
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#endif
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default:
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throw UnknownThermoPhaseModel("ThermoFactory::newThermoPhase",
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@ -155,7 +168,12 @@ namespace Cantera {
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const XML_Node& th = xmlphase.child("thermo");
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string model = th["model"];
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ThermoPhase* t = newThermoPhase(model);
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importPhase(xmlphase, t);
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if (model == "HMW") {
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HMWSoln* p = (HMWSoln*)t;
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p->constructPhaseXML(xmlphase,"");
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}
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else
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importPhase(xmlphase, t);
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return t;
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}
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@ -50,6 +50,9 @@ namespace Cantera {
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/// An edge between two 2D surfaces
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const int cEdge = 6;
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// HMW
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const int cHMW = 40;
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// kinetic manager types
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const int cGasKinetics = 2;
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const int cGRI30 = 3;
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@ -18,7 +18,8 @@ namespace Cantera {
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* Format a summary of the mixture state for output.
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*/
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string report(const ThermoPhase& th, bool show_thermo) {
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cout << "in report... " << th.name() << endl;
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cout << "nSpecies = " << th.nSpecies() << endl;
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char p[200];
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string s = "";
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try {
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@ -71,9 +72,15 @@ namespace Cantera {
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sprintf(p, " heat capacity c_p %12.6g %12.4g J/K\n",
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th.cp_mass(), th.cp_mole());
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s += p;
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sprintf(p, " heat capacity c_v %12.6g %12.4g J/K\n",
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th.cv_mass(), th.cv_mole());
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s += p;
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try {
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sprintf(p, " heat capacity c_v %12.6g %12.4g J/K\n",
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th.cv_mass(), th.cv_mole());
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s += p;
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}
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catch(CanteraError) {
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sprintf(p, " heat capacity c_v <not implemented> \n");
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s += p;
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}
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}
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int kk = th.nSpecies();
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@ -85,7 +92,7 @@ namespace Cantera {
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th.getChemPotentials(&mu[0]);
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doublereal rt = GasConstant * th.temperature();
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int k;
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if (th.nSpecies() > 1) {
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//if (th.nSpecies() > 1) {
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if (show_thermo) {
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sprintf(p, " \n X "
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@ -120,7 +127,7 @@ namespace Cantera {
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}
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}
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}
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}
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//}
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catch (CanteraError) {
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;
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}
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