README.md

Chemkin on matlab

A series of functions to use with chemkin like files on matlab!
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Documentation

• thProp out = thProp(specie,prop,T,data):

  • specie = name of the specie in chemkin format (vertical vector),
  • out = property to evaluate:
    • H = entalpy;
    • G = free energy;
    • cp = specific heat at constant pressure;
    • S = entropy;
  • T = temperature [K] (horizontal vector)
  • data = chemkin thermo data;

• keq out = keq(T,species,coeff,data):

  • T = temperature [K];
  • specie = name of the species in chemkin format in a vector [a,b,c,d];
  • coeff = [A,B,C,D] stechiometric coefficients in a vector;
  • data = chemkin thermo data.

• trProp out = trProp(specie,T,P,prop,data_trans,data,fittedOrCalc):

  • fittedOrCalc == "calc", for calculated properties:
    • specie = name of the species in chemkin format in vertical vector:
    • T = temperature [K] (horizontal vector);
    • P = pressure [bar] (horizontal vector);
    • data_trans = transport data;
    • data = thermodynamic data;
  • fittedOrCalc == "fit", for fitted properties from fitTransportCoefficients:
    • specie = name of the species in chemkin format in vertical vector;
    • T = temperature [K] (horizontal vector);
    • P = pressure [bar] (horizontal vector);
    • data_trans = fitted coefficients in transport folder:
      • kt: ckK
      • vi: ckV
      • diff: ckD
    • data = [];
  • prop = property to evaluate, based on collision integral:
    • vi = viscosity;
    • kt = thermal conductivity;
    • diff = diffusion mass coefficient (A in B, binary);

• thRed out = thRed(path,species):

  • path = path of the chemkin thermo file;
  • specie = name of the species in chemkin format in a vector [a,b,c,d];
  • out = automatically saved .mat file

• trRed out = trRed(path,species):

  • path = path of the chemkin trans file;
  • specie = name of the species in chemkin format in a vector [a,b,c,d];
  • out = automatically saved .mat file

• thConv out = thConv(path):

  • path = path of the chemkin thermo file;
  • out = automatically saved .mat file

• trConv out = trConv(path):

  • path = path of the chemkin trans file;
  • out = automatically saved .mat file

• fitTransportCoefficients out = fitTransportCoefficients(dataTh, dataTr, npoints, boundary):

  • dataTh = thermodynamic data;
  • dataTr = transport data;
  • npoints = number of points on which the fitting is performed (50 is enough);
  • boundary = temperature range ex: [300 2000];

• SteamReformer.m: example of usage of functions. Parametric analysis of a steam reforming tube.

Coming Soon

• Chemical equilibrium trough Gibbs minimization
• Chemkin Reaction Kinetic Mechanism support (not that soon probably)