Here, step-by-step instruction will be provided to set up the KUCRS on Windows and to generate a detailed reaction mechanism using a sample input file.
1. Installation
In the following instructions, KUCRS is assumed to be extracted
in C:\KUCRS directory, although the location is arbitrary.
If you extracted KUCRS in the different location, replace
the C:\KUCRS with the directory where you actually extracted it.
However, it is
recommended NOT to extract under a folder which name contains ' 's
(space characters), such as "My Documents".
This may cause problems under some version of the operating system.
Decompress
Place the distribution File (named 'KUCRS-yyyymmdd.zip')
in C:\, and decompress it.
(The method for decompression depends on the OS or unzip tool.)
Make sure that C:\KUCRS and subfolders C:\KUCRS\bin etc. were created.
Note that some unzip tool may additionally make a folder named
like 'KUCRS-yyyymmdd' and place KUCRS folder under it depending
on the configulation.
In order to use the previous (stable) version,
copy 'THERMFIT.EXE' (included in THERM) into C:\KUCRS\bin directory.
Generation of a batch file for setting environment
Execute C:\KUCRS\prep_envKUCRS.bat, either by double-clicking it
in the Explorer or execute it from the command prompt.
This will automatically create C:\KUCRS\work\envKUCRS.bat.
When you change the location of the KUCRS directory,
execute prep_envKUCRS.bat again.
- These settings may be set as system wide environment. The method to do so depends on the version of the operating system. Search "Environmental Variables" in the HELP of the operating system.
2. Execution of samples
Setting environment
Open the 'Command Prompt' (or 'MS-DOS Prompt') and change
directory to C:\KUCRS\work.
If you want to open the Command Prompt with the specified directory set to
the current directory, or if you are not familiar with the Command Prompt,
see: Command Prompt Baseics.
Then type:
c:\KUCRS\work> envKUCRS
Running autogeneration program with sample input
Change directory to C:\KUCRS\work\sample and type:
c:\KUCRS\work\sample> run_comb i-butane
to run autogeneration program with the sample input 'i-butane.inp'.
If properly executed, this will give following files.
i-butane.log i-butane_chm.inp i-butane_trn.datFiles necessary for Chemkin are 'i-butane_chm.inp' and 'i-butane_trn.dat'.
- The MS-DOS batch file 'run_comb.bat' provides the simplest
way of running the autogeneration program. For simplicity, the batch
job deletes all intermediate outputs which are not necessary to run
SENKIN. To keep all the intermediate outputs, use 'run_comb_nodel.bat'.
- Use 'run_comb_htnox.bat' to append the high-temperature NOx
production mechanism.
Some more sample inputs other than
i-butane.inp can be
found in C:\KUCRS\work\advanced_examples.alcohols.inp alkanes.inp alkenes.inp diesel-prf.inp gasoline-prf.inp
Running tools for chemical species data generation
In C:\KUCRS\work\sample, type:
c:\KUCRS\work\sample> proc_smiles spcex
to generate following files containing the thermodynamic and transport data from
the list of species names and SMILES structure representations provided in
spcex.inpspcex_thg.dat spcex_thg.lst spcex_trn.datThe file
spcex_thg.dat contains thermodynamic data in NASA
polynomial format used by CHEMKIN, spcex_thg.lst contins thermodynamic
data in list format of THERM, and, spcex_trn.dat contains the
transport data used by CHEMKIN. The details of the KUCRS components invoked by
proc_smiles can be found in the
User's Guide.