KUCRS-20110107m13 (latest release)
A maintenance release for KUCRS-20110107.
[Changes from 20110107]
- Released trangen program (transport data generator).
This program generates the input data for
tranfitprogram of Chemkin into a fine named
Released mol2smiles program (internal format to SMILES converter). (m1)
- Added some command-line options to smiles2mol, trangen, and chemgen.
Corrected the rate parameters for HO2-addition reactions to alkenes. (m2)
- Added a tool
- Fixed a bug in generating mechanisms for ethanol containing mixture. (m4)
- Added the cyclic-ether formation reactions of α-hydroxy-QOOH. (m5)
- Corrected a bug thet smiles2mol generates thermgen input file even without -t option. (m6)
- Base reaction library: corrected rate constant for CO+O2=CO2+O and added O2+H+H2O=HO2+H2O. (m7)
run_comb_htnox(a batch file to generate machanisms with high-temperature NOx mechanism). (m8)
- Changed the naming rules for ROO, RO, and ROOH which directly originated from the specified fuel. (m9)
- Added an option -l for listing out species_name / code / type_name to mol2smiles. (m10)
- Fixed a problem that high-temperature NOx mechanism is not properly added.
Programs (thermpac and pac99m) alternative to THERMFIT were added. These enable seamless execution on 64-bit Windows or UNIX/BSD/Linux.
It is still experimental and bug reports are welcome.
run_combinvokes the alternative while
run_old_combinvokes THERMFIT. (m11)
- (18Apr2016) Fixed a bug that the program terminates by an error while generating mechanisms for cyclic alkanes. Also fixed a bug in the new thermodata generator. (m12)
- (15Dec2016) Fixed a bug that the program terminates by an error while generating mechanisms. (m13)
- (6Jun2017) Added output of *_spc.csv to mol2smiles. added prep_envKUCRS.ps1 script for PowerShell. (m14)
A version with extensive revision on the low-temperature oxidation chemistry of non-cyclic alkanes. (The revision also affected the low-temperature oxidation chemistry of cyclic alkanes, alkenes, and alcohols.)
[Changes from 20100331m2]
- Extensive revision of the unimolecular reaction mechanisms and rate parameters for RO2, QOOH, and O2QOOH originated from alkanes based on quantum chemical calculations [A. Miyoshi, J. Phys. Chem. A., 115, 3301–3325 (2011).].
- Introduction of the molecular-size dependent fall-off rate constants for R + O2 ↔ RO2 and thermal decomposition of hydroperoxy carbonyl compounds.
A maintenance release for KUCRS-20100331.
[Changes from 20100331]
- Fixed a problem that system stops with error for some fule inputs. (m1)
- Improved rate parameters for alkane and cycloalkane low-temperature oxdation. (m2)
[Changes from 20100221]
- Supported alkenes and alcohols as fuels.
Some improvements have been also made to the mechanism of alkanes and cycloalkanes.
- Released smiles2mol program (SMILES to internal format converter).
A maintenance release for KUCRS-20100221.
[Changes from 20100221]
- Fixed a problem that 1-charactor SMILES fuel input (i.e., methane only) is not properly recognized.
The first unlimited open-source release of KUCRS.
[Changes from 20050518bf3]
- Reorganized class library.
- Implemented SMILES import / export features.
A bug-fix release of KUCRS-20050518.
[Changes from 20050518]
- Inadequate molecular names in molecular library
libdata/mol_main.dat) were corrected. (bf1)
DOSXMSF.EXE, which is required to execute
THERMFIT.EXE, was added in the binary distribution. (bf1)
run_comb_nodel.batwas added in the distribution. This is batch file similar to
run_comb.batbut leaves all intermediate files undeleted. This may be useful to resolve unexpected problems during the execution of KUCRS modules. (bf1)
- Fixed a problem that no sebsequent oxidation processes of cyclic ethers in which O atom is bonded to two tertiary carbons, and these ether species are left as dead-ends. (bf2)
- Expelled out some tuning parameters into
This is the first public beta-distribution of KUCRS.
[Changes from 20040815]
- The single-ring alkane fuel feature first appeared in this release. No essential change was made to non-cyclic alkane part except for minor bug-fix.
- Molecular naming was improved to represent molecules better,
- The restriction for input file name (4-characters max) was removed.
This alpha-distribution of KUCRS was distributed only to limited people close to the author.