Instruction for using QSSA based reduced mechanisms with CHEMKIN Pro

April 2015, reivsed in May 2018

 

Prepared by Yang Gao

Department of Mechanical Engineering

University of Connecticut

Before making any of the following changes, it is recommended to back up the CHEMKIN Pro installation folder.
Follow the steps below to prepare a user subroutine for species rate evaluation.

 

1. Configure the compiler environment:

The following example compiler configuration is based on:

 

Open a cmd prompt window, and enter the following command

SET FLEXLM_ARCH=win64

 

2. Revise the chem.inp file for chemkin II and remove any "REACTION" section if existing; add the following two lines in the end of the chem.inp file:

REACTIONS   MOLES  CAL/MOLE    USRPROD

END

 

3. Replace the cklib_user_routines.f file in the Chemkin_Pro intsallation folder ("C:\Program Files\Reaction\chemkin15112_win64\user_routines\") with that in the 19-species reduced mechanism for CH4. Make changes if needed.

Rename the CKWYP subroutine for the reduced model (ckwyp.f specific to the reduced model to be used, not the example reduced model for CH4) to CKWYP_USER.

Rename CKWYR, if existing in ckwyp.f, to CKWYR_USER.

Append the revised ckwyp.f file to the end of the cklib_user_routines.f file in the CHEMKIN Pro installation folder.

 

4. Compile the new user subroutines:

Go to the "C:\Program Files\Reaction\chemkin15112_win64\user_routines" folder

nmake -i -f user_routines_pc.mak

 

Go to the drivers_cpp folder

nmake -i -f drivers_cpp_pc_mak ..\bin\auroradll.dll

 

The above command will generate a new aurora program (auto-ignition) for the reduced mechanism. The user subroutines for other CHEMKIN Pro applications can be generated similarly.

For more detailed information, refer to the CHEMKIN Pro API.PDF document, Chapter 2: User Supplemental Programming.