Importing the Complex Chemistry Definition

Import the complex chemistry definition from Chemkin-formatted files.

  1. Copy the following files from the reactingFlow/surfChemMethanePt/ folder of the downloaded tutorial files to the directory where methaneOnPt.sim is located (your working directory):
    • chem.inp
    • surf.inp
    • surf-therm.dat
    • therm.dat
    • tran.dat

The two chemkin files chem.inp and surf.inp define the surface/gas chemistry mechanism. Thermodynamic data comes from therm.dat for species in the gas phase, and from surf-therm.dat for species in the surface phase. The file tran.dat has molecular transport data.

The next step is to bring the Chemkin-formatted files into the simulation.

  1. Right-click the Models > Complex Chemistry node and select Import Chemistry Definition (Chemkin format).
  2. In the Import Chemkin Files dialog:
    1. Set the following properties:
      Property Setting
      Chemical Mechanism File chem.inp
      Thermodynamic Properties File therm.dat
      Transport Properties File tran.dat
      Surface Chemical Mechanism File surf.inp
      Surface Thermodynamic Properties File surf-therm.dat
    2. Click OK.
  3. Save the simulation.