KUCRS-Version History
(c) 2002–2023 by A. Miyoshi
All rights reserved.
KUCRS
– Knowledge-basing Utilities for Complex Reaction Systems –
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History

Version History of KUCRS

KUCRS-20230420m2 (latest release)

[Changes from 20230420]

  1. Revised thermodata for CH3CHO,CH3CO & CH3C(O)OO and rate constant for C2H5OH+HO2=sC2H4OH+H2O2.(m2)
  2. Added chemical-activation H-addition/alkyl elimination reactions to allene and derivatives.(m1)

KUCRS-20230420

[Changes from 20221019m1]

  1. C1-C2 base mechanism has been revised (thanks to Prof. Sakai).
  2. Added chemical-activation H-addition/alkyl elimination reactions to alkenes.

KUCRS-20221019m1

[Changes from 20221019]

  1. Fixed a bug that the program may terminate by an error while generating mechanisms for some cyclic alkanes.

KUCRS-20221019

[Changes from 20211226m1]

  1. Improved reproducibility of burninig velocities of alkenes.
  2. Base mechanism is now fixed to one version (libdata-C2/C3 no longer exist).

KUCRS-20211226m1

[Changes from 20211226]

  1. Fixed a bug that the program may terminate by an error while generating mechanisms for some ineternal alkenes.

KUCRS-20211226

[Changes from 20211204]

  1. Revised rate coefficients for iaC4H7 reactions.

KUCRS-20211204

[Changes from 20211130]

  1. Revised a part of oxidation processes of dicarbonyl intermediates.

KUCRS-20211130

[Changes from 20211119]

  1. Corrected a typo in H2+O=OH+H rate coefficients.

KUCRS-20211119

[Changes from 20210902]

  1. Revised rate rule for allylic QOOH/OOQOOH reactions and allylic H-abstraction by HO2 and RO2
  2. Rivised decomposition rate expression for aC3H5O b/o NUIGMech/Goldsmith

KUCRS-20210902

[Changes from 20210826a]

  1. Revision of H2-O2 base mechanism (except for OH+HO2)
  2. Revision of rate rule (intramolecular H-abstraction of RO2 from allylic sites, cyclic ether formarion of allylic QOOH)

KUCRS-20210826a

[Changes from 20210823a]

  1. Revision of base mechanism (OH+HO2, CH3+HO2, allylic radical + HO2)
  2. Revision of rate rule (allylic radical + HO2)

KUCRS-20210823a

[Changes from 20110107m14]

  1. Base mechanisms were revised as the SIP gasoline surrogate mechanisms.  Due to this change, the default base mechanism conatin C3H6 and iC4H8 mechanisms.  You may choose smaller C2 or C3 base mechanism by changing the environmental variable KUCRS_LIB to point libdata-c2 or libdata-c3.
  2. SMILES are now embedded as the heading comment to each thermodynamic data.
  3. Some rate rules have been revised based on the quantum chemical calculations. (allylic C-H abstraction by OH and HO2 and OH addition to double bond)

KUCRS-20110107m14

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 [A. Miyoshi, Int. J. Chem. Kinet., 44, 59–74 (2012)] 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.