KUCRS-Version History
(c) 2002–2017 by A. Miyoshi
All rights reserved.
KUCRS
– Knowledge-basing Utilities for Complex Reaction Systems –

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Version History of KUCRS

KUCRS-20110107m13 (latest release)

A maintenance release for KUCRS-20110107.

[Changes from 20110107]

  1. Released trangen program (transport data generator).
    This program generates the input data for tranfit program of Chemkin into a fine named basename_trn.dat.
    Released mol2smiles program (internal format to SMILES converter). (m1)
  2. Added some command-line options to smiles2mol, trangen, and chemgen.
    Corrected the rate parameters for HO2-addition reactions to alkenes. (m2)
  3. Added a tool remNrot. (m3)
  4. Fixed a bug in generating mechanisms for ethanol containing mixture. (m4)
  5. Added the cyclic-ether formation reactions of α-hydroxy-QOOH. (m5)
  6. Corrected a bug thet smiles2mol generates thermgen input file even without -t option. (m6)
  7. Base reaction library: corrected rate constant for CO+O2=CO2+O and added O2+H+H2O=HO2+H2O. (m7)
  8. Added run_comb_htnox (a batch file to generate machanisms with high-temperature NOx mechanism). (m8)
  9. Changed the naming rules for ROO, RO, and ROOH which directly originated from the specified fuel. (m9)
  10. Added an option -l for listing out species_name / code / type_name to mol2smiles. (m10)
  11. 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_comb invokes the alternative while run_old_comb invokes THERMFIT. (m11)
  12. (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)
  13. (15Dec2016) Fixed a bug that the program terminates by an error while generating mechanisms. (m13)
  14. (6Jun2017) Added output of *_spc.csv to mol2smiles.   added prep_envKUCRS.ps1 script for PowerShell. (m14)

KUCRS-20110107

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]

  1. 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).].
  2. Introduction of the molecular-size dependent fall-off rate constants for R + O2 ↔ RO2 and thermal decomposition of hydroperoxy carbonyl compounds.

KUCRS-20100331m2

A maintenance release for KUCRS-20100331.

[Changes from 20100331]

  1. Fixed a problem that system stops with error for some fule inputs. (m1)
  2. Improved rate parameters for alkane and cycloalkane low-temperature oxdation. (m2)

KUCRS-20100331

[Changes from 20100221]

  1. Supported alkenes and alcohols as fuels.
    Some improvements have been also made to the mechanism of alkanes and cycloalkanes.
  2. Released smiles2mol program (SMILES to internal format converter).

KUCRS-20100221m1

A maintenance release for KUCRS-20100221.

[Changes from 20100221]

  1. Fixed a problem that 1-charactor SMILES fuel input (i.e., methane only) is not properly recognized.

KUCRS-20100221

The first unlimited open-source release of KUCRS.

[Changes from 20050518bf3]

  1. Reorganized class library.
  2. Implemented SMILES import / export features.

KUCRS-20050518bf3

A bug-fix release of KUCRS-20050518.

[Changes from 20050518]

  1. Inadequate molecular names in molecular library (libdata/mol_main.dat) were corrected. (bf1)
  2. DOSXMSF.EXE, which is required to execute THERMFIT.EXE, was added in the binary distribution. (bf1)
  3. run_comb_nodel.bat was added in the distribution. This is batch file similar to run_comb.bat but leaves all intermediate files undeleted. This may be useful to resolve unexpected problems during the execution of KUCRS modules. (bf1)
  4. 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)
  5. Expelled out some tuning parameters into rxn_tune.dat. (bf3)

KUCRS-20050518

This is the first public beta-distribution of KUCRS.

[Changes from 20040815]

  1. 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.
  2. Molecular naming was improved to represent molecules better, e.g., 'C6H13O4a''HOOC6H12OOa' etc.
  3. The restriction for input file name (4-characters max) was removed.

KUCRS-20040815

This alpha-distribution of KUCRS was distributed only to limited people close to the author.