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<div class="sign">
 (c) 2002&ndash;2025 by <a href="../index.html.en">A.
  Miyoshi</a><br> All rights reserved.
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<div class="title">KUCRS</div>
<div class="subttl">&ndash; Knowledge-basing Utilities for Complex Reaction
 Systems &ndash;<br clear="right"></div>

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<div class="lang"><a href="verhist.htm.ja">Japanese</a></div>
<table cellspacing="0"><tr align="center">
 <td class="fold"><a href="index.htm.en">What is<br>KUCRS?</a></td>                 <td class="sm"></td>
 <td class="fold"><a href="overview.htm.en">Overview</a></td>                       <td class="sm"></td>
 <td class="fold"><a href="license.htm.en">Licensing</a></td>                       <td class="sm"></td>
 <td class="fold"><a href="distrib.htm.en">Distribution</a></td>                    <td class="sm"></td>
 <td class="fold"><a href="getstrtd.htm.en">Getting<br>Started</a></td>             <td class="sm"></td>
 <td class="fold"><a href="building.htm.en">Build</a></td>                          <td class="sm"></td>
 <td class="fold"><a href="manual.htm.en">Input<br>Manual</a></td>                  <td class="sm"></td>
 <td class="fold"><a href="userguid.htm.en">User's<br>Guide</a></td>                <td class="sm"></td>
 <td class="fold"><a href="refman.htm.en">Reference<br>Manual</a></td>              <td class="sm"></td>
 <td class="sel">Version<br>History<br clear="right"></td>
</tr></table>
<hr> <!-- ------------------------------------------------------------ -->

<h1>Version History of KUCRS</h1>

<div class="main"> <!-- ---------------------------------------------- -->

<h2>KUCRS-20230420m6 (latest release)</h2>
<div class="ind1mgn">
 <div class="ind1smgn">
  <h3>[Changes from 20230420]</h3>
  <ol>
   <li>Corrected a bug in c97to7 that 5th element is not set in thermo data.
    (m6: Jul. 12, 2025)
   <li>Due to the specification change of the Intel compilers from oneAPI2025,
    make files have been added (makeIntel64oapiLinux.make and makeIntel64oapiWin.make).
    This version will be the last distribution of win32 binary.
    (m5: Jan. 13, 2025)
   <li>Fixed a bug that the program may terminate by an error while generating
    mechanisms.(m4)
   <li>Revised rate constants for C2H5OH+HO2 and CH3OH+HO2.(m3)
   <li>Revised thermodata for CH3CHO,CH3CO & CH3C(O)OO and rate constant for
    C2H5OH+HO2=sC2H4OH+H2O2.(m2)
   <li>Added chemical-activation H-addition/alkyl elimination
    reactions to allene and derivatives.(m1)
  </ol>
 </div>
</div>

<h2>KUCRS-20230420</h2>
<div class="ind1mgn">
 <div class="ind1smgn">
  <h3>[Changes from 20221019m1]</h3>
  <ol>
   <li>C1-C2 base mechanism has been revised (thanks to Prof. Sakai).
   <li>Added chemical-activation H-addition/alkyl elimination
    reactions to alkenes.
  </ol>
 </div>
</div>

<h2>KUCRS-20221019m1</h2>
<div class="ind1mgn">
 <div class="ind1smgn">
  <h3>[Changes from 20221019]</h3>
  <ol>
   <li>Fixed a bug that the program may terminate by an error while generating
    mechanisms for some cyclic alkanes.
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20221019</h2>
<div class="ind1mgn">
 <div class="ind1smgn">
  <h3>[Changes from 20211226m1]</h3>
  <ol>
   <li>Improved reproducibility of burninig velocities of alkenes.
   <li>Base mechanism is now fixed to one version (libdata-C2/C3 no longer exist).
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20211226m1</h2>
<div class="ind1mgn">
 <div class="ind1smgn">
  <h3>[Changes from 20211226]</h3>
  <ol>
   <li>Fixed a bug that the program may terminate by an error while generating
    mechanisms for some ineternal alkenes.
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20211226</h2>
<div class="ind1mgn">
 <div class="ind1smgn">
  <h3>[Changes from 20211204]</h3>
  <ol>
   <li>Revised rate coefficients for iaC4H7 reactions.
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20211204</h2>
<div class="ind1mgn">
 <div class="ind1smgn">
  <h3>[Changes from 20211130]</h3>
  <ol>
   <li>Revised a part of oxidation processes of dicarbonyl intermediates.
  </ol>
 </div>
</div>

<h2>KUCRS-20211130</h2>
<div class="ind1mgn">
 <div class="ind1smgn">
  <h3>[Changes from 20211119]</h3>
  <ol>
   <li>Corrected a typo in H2+O=OH+H rate coefficients.
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20211119</h2>
<div class="ind1mgn">
 <div class="ind1smgn">
  <h3>[Changes from 20210902]</h3>
  <ol>
   <li>Revised rate rule for allylic QOOH/OOQOOH reactions and allylic
    H-abstraction by HO2 and RO2
   <li>Rivised decomposition rate expression for aC3H5O b/o NUIGMech/Goldsmith
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20210902</h2>
<div class="ind1mgn">
 <div class="ind1smgn">
  <h3>[Changes from 20210826a]</h3>
  <ol>
   <li>Revision of H2-O2 base mechanism (except for OH+HO2)
   <li>Revision of rate rule (intramolecular H-abstraction of RO2 from
    allylic sites, cyclic ether formarion of allylic QOOH)
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20210826a</h2>
<div class="ind1mgn">
 <div class="ind1smgn">
  <h3>[Changes from 20210823a]</h3>
  <ol>
   <li>Revision of base mechanism (OH+HO2, CH3+HO2, allylic radical + HO2)
   <li>Revision of rate rule (allylic radical + HO2)
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20210823a</h2>
<div class="ind1mgn">
 <div class="ind1smgn">
  <h3>[Changes from 20110107m14]</h3>
  <ol>
   <li>Base mechanisms were revised as the SIP gasoline surrogate mechanisms.&nbsp;
    Due to this change, the default base mechanism conatin C3H6 and iC4H8 mechanisms.&nbsp;
    You may choose smaller C2 or C3 base mechanism by changing the environmental variable
    KUCRS_LIB to point libdata-c2 or libdata-c3.
   <li>SMILES are now embedded as the heading comment to each thermodynamic data.
   <li>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)
  </ol>
 </div>
</div>

<h2>KUCRS-20110107m14</h2>
<div class="ind1mgn">
  A maintenance release for KUCRS-20110107.
 <div class="ind1smgn">
  <h3>[Changes from 20110107]</h3>
  <ol>
   <li>Released <b>trangen</b> program (transport data generator).<br>
    This program generates the input data for <code>tranfit</code>
    program of Chemkin into a fine named <code><i>basename</i>_trn.dat</code>.<br>
    Released <b>mol2smiles</b> program (internal format to SMILES converter). (m1)
   <li>Added some command-line options to smiles2mol, trangen, and chemgen.<br>
    Corrected the rate parameters for HO<sub>2</sub>-addition reactions to alkenes. (m2)
   <li>Added a tool <code>remNrot</code>. (m3)
   <li>Fixed a bug in generating mechanisms for ethanol containing mixture. (m4)
   <li>Added the cyclic-ether formation reactions of &alpha;-hydroxy-QOOH. (m5)
   <li>Corrected a bug thet smiles2mol generates thermgen input file even
    without -t option. (m6)
   <li>Base reaction library: corrected rate constant for CO+O2=CO2+O and added
    O2+H+H2O=HO2+H2O. (m7)
   <li>Added <code>run_comb_htnox</code> (a batch file to generate machanisms with
    high-temperature NOx mechanism). (m8)
   <li>Changed the naming rules for ROO, RO, and ROOH which directly originated
    from the specified fuel. (m9)
   <li>Added an option -l for listing out species_name / code / type_name
    to <b>mol2smiles</b>. (m10)
   <li>Fixed a problem that high-temperature NOx mechanism is not properly added.<br>
    Programs (<b>thermpac</b> and <b>pac99m</b>) alternative to THERMFIT were
    added.&nbsp; These enable seamless execution on 64-bit Windows or UNIX/BSD/Linux.<br>
    It is still experimental and bug reports are welcome.&nbsp;
    <code>run_comb</code> invokes the alternative while <code>run_old_comb</code>
    invokes THERMFIT. (m11)
   <li>(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)
   <li>(15Dec2016) Fixed a bug that the program terminates by an error while generating
    mechanisms. (m13)
   <li>(6Jun2017) Added output of *_spc.csv to mol2smiles. &nbsp; added prep_envKUCRS.ps1
    script for PowerShell. (m14)
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20110107</h2>
<div class="ind1mgn">
 <div class="ind1smgn">
  A version with extensive revision on the low-temperature oxidation chemistry
  of non-cyclic alkanes. &nbsp; (The revision also affected the low-temperature
  oxidation chemistry of cyclic alkanes, alkenes, and alcohols.)
  <h3>[Changes from 20100331m2]</h3>
  <ol>
   <li>Extensive revision of the unimolecular reaction mechanisms and
    rate parameters for RO<sub>2</sub>, QOOH, and O<sub>2</sub>QOOH
    originated from alkanes
    based on quantum chemical calculations
    [A. Miyoshi, <a href="https://doi.org/10.1021/jp112152n"
    target="_blank"><i>J. Phys. Chem. A.</i>, <b>115</b>,
    3301&ndash;3325 (2011)</a>].
   <li>Introduction of the molecular-size dependent fall-off rate constants
    for R + O<sub>2</sub> &harr; RO<sub>2</sub>
    [A. Miyoshi, <a href="https://doi.org/10.1002/kin.20623"
    target="_blank"><i>Int. J. Chem. Kinet.</i>, <b>44</b>, 59&ndash;74 (2012)</a>]
    and thermal decomposition of hydroperoxy carbonyl compounds.
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20100331m2</h2>
<div class="ind1mgn">
 A maintenance release for KUCRS-20100331.
 <div class="ind1smgn">
  <h3>[Changes from 20100331]</h3>
  <ol>
   <li>Fixed a problem that system stops with error for some fule inputs. (m1)
   <li>Improved rate parameters for alkane and cycloalkane low-temperature
    oxdation. (m2)
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20100331</h2>
<div class="ind1mgn">
 <div class="ind1smgn">
  <h3>[Changes from 20100221]</h3>
  <ol>
   <li>Supported alkenes and alcohols as fuels.<br>
    Some improvements have been also made to the mechanism of alkanes and
    cycloalkanes.
   <li>Released <b>smiles2mol</b> program (SMILES to internal format converter).
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20100221m1</h2>
<div class="ind1mgn">
 A maintenance release for KUCRS-20100221.
 <div class="ind1smgn">
  <h3>[Changes from 20100221]</h3>
  <ol>
   <li>Fixed a problem that 1-charactor SMILES fuel input (i.e., methane only)
    is not properly recognized.
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20100221</h2>
<div class="ind1mgn">
 The first unlimited open-source release of KUCRS.
 <div class="ind1smgn">
  <h3>[Changes from 20050518bf3]</h3>
  <ol>
   <li>Reorganized class library.
   <li>Implemented SMILES import / export features.
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20050518bf3</h2>
<div class="ind1mgn">
 A bug-fix release of KUCRS-20050518.
 <div class="ind1smgn">
  <h3>[Changes from 20050518]</h3>
  <ol>
   <li>Inadequate molecular names in molecular library
    (<code>libdata/mol_main.dat</code>) were corrected. (bf1)
   <li><code>DOSXMSF.EXE</code>, which is required to execute
    <code>THERMFIT.EXE</code>, was added
    in the binary distribution. (bf1)
   <li><code>run_comb_nodel.bat</code> was added in the distribution.
    This is batch file similar to <code>run_comb.bat</code> but leaves
    all intermediate
    files undeleted.  This may be useful to resolve unexpected problems
    during the execution of KUCRS modules. (bf1)
   <li>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)
   <li>Expelled out some tuning parameters into <code>rxn_tune.dat</code>. (bf3)
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20050518</h2>
<div class="ind1mgn">
 This is the first public beta-distribution of KUCRS.
 <div class="ind1smgn">
  <h3>[Changes from 20040815]</h3>
  <ol>
   <li>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.
   <li>Molecular naming was improved to represent molecules better,
    e.g., <code>'C6H13O4a'</code> &rarr; <code>'HOOC6H12OOa'</code> <i>etc</i>.
   <li>The restriction for input file name (4-characters max) was
    removed.
  </ol>
 </div>
</div>

<h2 class="old">KUCRS-20040815</h2>
<div class="ind1mgn">
 This alpha-distribution of KUCRS was distributed only to limited
 people close to the author.
</div>

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