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.
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.
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
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:
Running autogeneration program with sample input
Change directory to C:\KUCRS\work\sample and type:
c:\KUCRS\work\sample> run_comb i-butaneto run autogeneration program with the sample input 'i-butane.inp'.
If properly executed, this will give seven new files named
i-butane.log i-butane_chg.log i-butane_chm.inp i-butane_mol.dat i-butane_mol.log i-butane_snk.inp i-butane_trn.datThese should be same as those in C:\KUCRS\work\sample\check-output directory except for the non-essential part, such as the date of generation. Type:
c:\KUCRS\work\sample> compare i-butane check-outputto check the outputs.
'i-butane_mol.log' contains information on the chemical structures etc. of the chemical species. It contains SMILES representations of the chemical structures. If you need a simple list of the names and SMILES of the chemical species, convert the KUCRS internal format data in 'i-butane_mol.dat' to SMILES representations by the mol2smiles tool. For this, type,
c:\KUCRS\work\sample> mol2smiles i-butane_mol.dat i-butane_sml.inpThe files 'i-butane_mol.dat' and 'i-butane_mol.log' contain the information only on the automatically generated chemical species. The C2 species or smaller are registered in the base mechanism and the information on these base species are written in the corresponding files, C:\KUCRS\libdata\mol_main.dat and C:\KUCRS\libdata\ref\mol_main.log.
- 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.inpcan be found in
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 spcexto generate following files containing the thermodynamic and transport data from the list of species names and SMILES structure representations provided in
spcex_thg.dat spcex_thg.lst spcex_trn.datThe file
spcex_thg.datcontains thermodynamic data in NASA polynomial format used by CHEMKIN,
spcex_thg.lstcontins thermodynamic data in list format of THERM, and,
spcex_trn.datcontains the transport data used by CHEMKIN. The details of the KUCRS components invoked by
proc_smilescan be found in the User's