Species profiles matching

    • Samy.abdelrahman

      have been trying to match mechanism results with the literature experimental and simulation data from the same paper of that mechanism.

      For the concentration profiles for CO, CO2, and H2O, and at the same conditions of pressure, temperature, equivalence ratio, I have been getting similar range on Y axis but different range on X axis (attached  2 plots for comparison, 1st from the paper, 2nd is my simulation in Chemkin using Closed Homogeneous reactor using t=20msec, 3rd is the Chemkin simulation using t=1sec). The conditions at which the simulation runs to match experiment are as follows: t=20msec, Phi=1, P=10atm, T=770K-1070K(is this is the temperature range of auto-ignition? or the range at which the species concentration is profiled?

      the experimental data was studied under P=10atm T=770-1070K Phi=1 and residence time = 1sec 

      The author of that paper replied to my doubt as follows:

      "The temperature range for JSR simulation can also be set in Chemkin Pro, and you should reduce the temperature range according to the experimental data."

      plot from Chemkin

      My question: why the profiles from Chemkin are not matched the author's profiles in Chemkin wrt x-axis?  


    • Karthik R


      I've moved your question to the 'Fluid Dynamics' thread for better visibility. I hope this helps.

      Thank you.

      Best Regards,


    • Judy Cooper
      Ansys Employee

      Hi Samy:


      The results here will be quite sensitive to operating conditions chosen for the simulation.
      I cannot really tell from the paper what the operating conditions are exactly, ie: is being injected and at what flow rate, whether the reactor volume is fixed, or the pressure or the temperature, so there may not be enough information in it as is to replicate the study. 
      There are several references to fuel dilution by N2 and mixing with gases already in the reactor??  This is probably the missing information that results the delayed reactions.

      I would recommend going back to the authors and getting a detailed description of these factors.

      Best Regards,


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