Fluids

Fluids

Employ user chemistry in Chemkin

    • amillan
      Subscriber

      After read Application Programming Interface Manual and ANSYS Chemkin-Pro Input Manual tried I tried to used USRPROD and USRPROG options in my chemistry input files. Unhopefully, Chemkin-Pro did no work with my reaction rate specified in user function files.


      I have Chemkin-Pro version 18.1 working on linux. I would like to ask for some example projects of Chemkin-Pro works with User Subroutines for Kinetic Reaction Rate on Gas-Phase Chemistry. 


      Thank you in advance. 


      Alejandro

    • Chitral.Naik
      Ansys Employee

      User rate routines can be programmed by editing the template subroutines provided in /reaction/chemkinpro.win64/user_routines/cklib_user_routines.f Fortran code.


      - You can use CKUPROG to provide reaction rate of progress for reaction for a specific reaction, or CKUPROD to provide rates-of-production of all the species.


      - Instructions to recompile and link the API code is given in the Chemkin-Pro API Manual - Section 2.1.


      - Once the user code is linked successfully, you will need to add the corresponding keyword USRPROG or USRPROD in the reaction mechanism file. Example of a gas phase mechanism using USRPROD is show here. This mechanism will use the custom rates-of-production in any Chemkin simulation.


      ELEMENTS
      H O C N
      END
      SPECIES
      CH4 CH3 CH2O CO2 CO H2 H O2 O OH HO2 H2O2 H2O C2H2 C2H4 C2H6
      NO HCN NO2 N2
      END
      REACTIONS USRPROD
      END
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