public double GetStoichiometricFactor(MolecularComponent comp)
{
var pair = Stoichiometry.FirstOrDefault(s => s.Component == comp);
if (pair != null)
{
return(pair.StoichiometricFactor);
}
else
{
return(0);
}
}
public Expression GetReactingMolesExpression(Expression[] reactionRates, MolecularComponent comp)
{
Expression reactingMoles = 0;
for (int j = 0; j < Reactions.Count; j++)
{
var nu = Reactions[j].GetStoichiometricFactor(comp);
if (Math.Abs(nu) > 1e-16)
{
reactingMoles += nu * reactionRates[j];
}
}
return(reactingMoles);
}
public MolecularComponent FindComponent(string name)
{
if (db == null)
{
db = XElement.Load(".\\data\\chemsep1.xml");
}
var comps = from nm in db.Elements("compound")
where (string)nm.Element("CompoundID").Attribute("value") == name
select nm;
if (comps.Count() == 1)
{
var c = comps.First();
var component = new MolecularComponent()
{
Name = name,
ID = name,
CasNumber = (string)c.Element("CAS").Attribute("value")
};
component.Constants.Add(GetConstant(c.Element("MolecularWeight"), ConstantProperties.MolarWeight));
component.Constants.Add(GetConstant(c.Element("CriticalTemperature"), ConstantProperties.CriticalTemperature));
component.Constants.Add(GetConstant(c.Element("CriticalPressure"), ConstantProperties.CriticalPressure));
component.Constants.Add(GetConstant(c.Element("AcentricityFactor"), ConstantProperties.AcentricFactor));
component.Functions.Add(GetFunction(c.Element("VaporPressure"), EvaluatedProperties.VaporPressure));
component.Functions.Add(GetFunction(c.Element("HeatOfVaporization"), EvaluatedProperties.HeatOfVaporization));
component.Functions.Add(GetFunction(c.Element("LiquidDensity"), EvaluatedProperties.LiquidDensity));
component.Functions.Add(GetFunction(c.Element("LiquidHeatCapacityCp"), EvaluatedProperties.LiquidHeatCapacity));
component.Functions.Add(GetFunction(c.Element("LiquidViscosity"), EvaluatedProperties.LiquidViscosity));
component.Functions.Add(GetFunction(c.Element("LiquidThermalConductivity"), EvaluatedProperties.LiquidHeatConductivity));
component.Functions.Add(GetFunction(c.Element("RPPHeatCapacityCp"), EvaluatedProperties.IdealGasHeatCapacity));
component.Functions.Add(GetFunction(c.Element("VaporViscosity"), EvaluatedProperties.VaporViscosity));
component.Functions.Add(GetFunction(c.Element("VaporThermalConductivity"), EvaluatedProperties.VaporHeatConductivity));
component.Functions.Add(GetFunction(c.Element("SurfaceTension"), EvaluatedProperties.SurfaceTension));
if (c.Element("UniquacR") != null && c.Element("UniquacQ") != null)
{
var r = (double)c.Element("UniquacR").Attribute("value");
var q = (double)c.Element("UniquacQ").Attribute("value");
var uniquacPure = new MethodConstantParameters();
uniquacPure.Method = MethodTypes.Uniquac;
uniquacPure.Parameters.Add("R", new Variable("UniquacR", r));
uniquacPure.Parameters.Add("Q", new Variable("UniquacQ", q));
uniquacPure.Parameters.Add("Q'", new Variable("UniquacQ'", q));
component.MethodParameters.Add(uniquacPure);
}
/*
* var uniquacPure = new MethodConstantParameters();
* uniquacPure.Method = MethodTypes.Uniquac;
* uniquacPure.Parameters.Add("R", new Variable("UniquacR", r));
* uniquacPure.Parameters.Add("Q", new Variable("UniquacQ", q));
* uniquacPure.Parameters.Add("Q'", new Variable("UniquacQ'", qp));
* comp1.MethodParameters.Add(uniquacPure);
* */
//CPIG, HVAP, CL, DENL, VP
return(component);
}
else
{
throw new ArgumentException("No compound found for name " + name);
}
}
MolecularComponent DefaultComponent(string name, string id)
{
var newComp = new MolecularComponent();
newComp.Name = name;
newComp.ID = id;
newComp.CasNumber = "123-456-7";
newComp.Constants.Add(new OpenFMSL.Core.Expressions.Variable("MolarWeight", 0.018, SI.kg / SI.mol));
newComp.Constants.Add(new OpenFMSL.Core.Expressions.Variable("CriticalTemperature", 600, SI.K));
newComp.Constants.Add(new OpenFMSL.Core.Expressions.Variable("CriticalPressure", 221e5, SI.Pa));
newComp.Constants.Add(new OpenFMSL.Core.Expressions.Variable("CriticalDensity", 0.1, SI.kmol / SI.cum));
newComp.Constants.Add(new OpenFMSL.Core.Expressions.Variable("HeatOfFormation", 0, SI.J / SI.kmol));
newComp.Constants.Add(new OpenFMSL.Core.Expressions.Variable("AcentricFactor", 0.3, SI.nil));
// newComp.Constants.Add(new OpenFMSL.Core.Expressions.Variable("UniquacR", 0));
// newComp.Constants.Add(new OpenFMSL.Core.Expressions.Variable("UniquacQ", 0));
// newComp.Constants.Add(new OpenFMSL.Core.Expressions.Variable("UniquacQP", 0));
//newComp.Constants.Add(new OpenFMSL.Core.Expressions.Variable("RKSA", 0));
//newComp.Constants.Add(new OpenFMSL.Core.Expressions.Variable("RKSB", 0));
newComp.Functions.Add(new PropertyFunction()
{
Type = FunctionType.Polynomial,
Property = EvaluatedProperties.VaporPressure,
Coefficients = new List <OpenFMSL.Core.Expressions.Variable> {
new OpenFMSL.Core.Expressions.Variable("C1", 1)
},
MinimumX = new OpenFMSL.Core.Expressions.Variable("Tmin", 1),
MaximumX = new OpenFMSL.Core.Expressions.Variable("Tmax", 1000),
XUnit = SI.K,
YUnit = GetSIUnitForTProperty("VP")
});
newComp.Functions.Add(new PropertyFunction()
{
Type = FunctionType.Polynomial,
Property = EvaluatedProperties.IdealGasHeatCapacity,
Coefficients = new List <OpenFMSL.Core.Expressions.Variable> {
new OpenFMSL.Core.Expressions.Variable("C1", 0)
},
MinimumX = new OpenFMSL.Core.Expressions.Variable("Tmin", 1),
MaximumX = new OpenFMSL.Core.Expressions.Variable("Tmax", 1000),
XUnit = SI.K,
YUnit = GetSIUnitForTProperty("CPID")
});
newComp.Functions.Add(new PropertyFunction()
{
Type = FunctionType.Polynomial,
Property = EvaluatedProperties.LiquidHeatCapacity,
Coefficients = new List <OpenFMSL.Core.Expressions.Variable> {
new OpenFMSL.Core.Expressions.Variable("C1", 0)
},
MinimumX = new OpenFMSL.Core.Expressions.Variable("Tmin", 1),
MaximumX = new OpenFMSL.Core.Expressions.Variable("Tmax", 1000),
XUnit = SI.K,
YUnit = GetSIUnitForTProperty("CL")
});
newComp.Functions.Add(new PropertyFunction()
{
Type = FunctionType.Polynomial,
Property = EvaluatedProperties.LiquidDensity,
Coefficients = new List <OpenFMSL.Core.Expressions.Variable> {
new OpenFMSL.Core.Expressions.Variable("C1", 0)
},
MinimumX = new OpenFMSL.Core.Expressions.Variable("Tmin", 1),
MaximumX = new OpenFMSL.Core.Expressions.Variable("Tmax", 1000),
XUnit = SI.K,
YUnit = GetSIUnitForTProperty("DENL")
});
newComp.Functions.Add(new PropertyFunction()
{
Type = FunctionType.Polynomial,
Property = EvaluatedProperties.HeatOfVaporization,
Coefficients = new List <OpenFMSL.Core.Expressions.Variable> {
new OpenFMSL.Core.Expressions.Variable("C1", 0)
},
MinimumX = new OpenFMSL.Core.Expressions.Variable("Tmin", 1),
MaximumX = new OpenFMSL.Core.Expressions.Variable("Tmax", 1000),
XUnit = SI.K,
YUnit = GetSIUnitForTProperty("HVAP")
});
newComp.Functions.Add(new PropertyFunction()
{
Type = FunctionType.Polynomial,
Property = EvaluatedProperties.SurfaceTension,
Coefficients = new List <OpenFMSL.Core.Expressions.Variable> {
new OpenFMSL.Core.Expressions.Variable("C1", 0)
},
MinimumX = new OpenFMSL.Core.Expressions.Variable("Tmin", 1),
MaximumX = new OpenFMSL.Core.Expressions.Variable("Tmax", 1000),
XUnit = SI.K,
YUnit = GetSIUnitForTProperty("ST")
});
newComp.Functions.Add(new PropertyFunction()
{
Type = FunctionType.Polynomial,
Property = EvaluatedProperties.LiquidHeatConductivity,
Coefficients = new List <OpenFMSL.Core.Expressions.Variable> {
new OpenFMSL.Core.Expressions.Variable("C1", 0)
},
MinimumX = new OpenFMSL.Core.Expressions.Variable("Tmin", 1),
MaximumX = new OpenFMSL.Core.Expressions.Variable("Tmax", 1000),
XUnit = SI.K,
YUnit = GetSIUnitForTProperty("KLIQ")
});
newComp.Functions.Add(new PropertyFunction()
{
Type = FunctionType.Polynomial,
Property = EvaluatedProperties.VaporHeatConductivity,
Coefficients = new List <OpenFMSL.Core.Expressions.Variable> {
new OpenFMSL.Core.Expressions.Variable("C1", 0)
},
MinimumX = new OpenFMSL.Core.Expressions.Variable("Tmin", 1),
MaximumX = new OpenFMSL.Core.Expressions.Variable("Tmax", 1000),
XUnit = SI.K,
YUnit = GetSIUnitForTProperty("KVAP")
});
newComp.Functions.Add(new PropertyFunction()
{
Type = FunctionType.Polynomial,
Property = EvaluatedProperties.LiquidViscosity,
Coefficients = new List <OpenFMSL.Core.Expressions.Variable> {
new OpenFMSL.Core.Expressions.Variable("C1", 0)
},
MinimumX = new OpenFMSL.Core.Expressions.Variable("Tmin", 1),
MaximumX = new OpenFMSL.Core.Expressions.Variable("Tmax", 1000),
XUnit = SI.K,
YUnit = GetSIUnitForTProperty("VISL")
});
newComp.Functions.Add(new PropertyFunction()
{
Type = FunctionType.Polynomial,
Property = EvaluatedProperties.VaporViscosity,
Coefficients = new List <OpenFMSL.Core.Expressions.Variable> {
new OpenFMSL.Core.Expressions.Variable("C1", 0)
},
MinimumX = new OpenFMSL.Core.Expressions.Variable("Tmin", 1),
MaximumX = new OpenFMSL.Core.Expressions.Variable("Tmax", 1000),
XUnit = SI.K,
YUnit = GetSIUnitForTProperty("VISV")
});
return(newComp);
}
public StoichiometryPair(int index, MolecularComponent component, double factor)
{
Index = index;
Component = component;
StoichiometricFactor = factor;
}
