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 (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="overview.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="sel">Overview</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="fold"><a href="verhist.htm.en">Version<br>History</a><br clear="right"></td>
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<h1>Overview of KUCRS</h1>

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<h2>1. Class Library</h2>

<div class="ind1mgn">
 &nbsp; The core class library of KUCRS has been developed to provide
 users with easy and understandable ways of implementing the existing
 and future empirical rules, trend, or knowledge on gas-phase chemical
 reactions of hydrocarbons.
</div>

<table align="right">
 <tr>
  <td>(a)<img src="imgs/fig1a.gif" align="middle"></td>
  <td><code>==</code></td>
  <td>(b)<img src="imgs/fig1b.gif" align="middle"></td></tr>
 <tr>
  <td>(c) &nbsp; <img src="imgs/fig1c.gif" align="middle"></td>
  <td><code>==</code></td>
  <td>(d) &nbsp; <img src="imgs/fig1d.gif" align="middle"></td></tr>
 <tr>
  <td>(e) &nbsp; <img src="imgs/fig1e.gif" align="middle"></td>
  <td><code>==</code></td>
  <td>(f) &nbsp; <img src="imgs/fig1f.gif" align="middle"></td></tr>
 <tr align="center"><td colspan="3">Fig. 1</td></tr>
</table>

<div class="ind1mgn">
 &nbsp; Amongst the many classes, one of the most useful class libraries
 is the one named 'molecule'. The class has almost all properties
 belonging to
 a single molecule (e.g., thermochemical properties) required to
 generate reaction mechanisms. The object of the class properly
 recognizes its identity. An alkane molecule shown in Fig. 1 (a) may be
 represented in a formally different way (b). A 'molecule' object can
 make itself in a unique representation, in this case (a), by invoking
 'beUnique' member function, and thus it can recognize the equality of
 (a) and (b), through the overridden operator
 <code>'=='</code>. It also properly
 recognizes the identity of 'localized' structures of the same
 'resonantly-stabilized' radical.
 (e.g., (c) with (d), or (e) with (f))<br>
 &nbsp; Since careless works often result in the many aliases of one
 species, these features of the 'molecule' class largely help the
 mechanism generation, allowing the users to concentrate on the essential
 work.
</div>

<div class="ind1mgn">
 &nbsp; The core class library also includes an administration class
 named 'specAdmin'. The object administrates the molecules loaded from
 a library and those generated in the program, and avoids giving
 different names (aliases) to the same species, or avoids giving the
 same names to different species.<br clear="right">
</div>

<h2>2. Autogeneration Program</h2>

<div class="ind1mgn">
 &nbsp; A program named 'combust' is a program which automatically
 generates the kinetic mechanism of combustion by giving chemical
 structures of
 the fuels. The autogeneration codes are implemented in a class named
 'reaction'.  For many typical reactions, the macro definitions of the
 rate constants are loaded from external data files and users do not
 need to modify or re-compile the codes.  However, for the
 implementation of new types of reactions, or new methods of rate
 estimation, users should modify the source codes.<br>
 &nbsp; The autogeneration program provides files formatted
 for CHEMKIN input.
</div>

<h2>3. System Requirements</h2>

<div class="ind1mgn">
 &nbsp; The main components of KUCRS are written in ANSI C++ language and
 some programs for thermodynamic data are written in ANSI C or FORTRAN.&nbsp;
 As it is a text-based application, it can be run on many platforms.&nbsp;
<!--
 However, the previous (stable) versions of the program uses the
 THERMFIT component in THERM program [<a href="#ref3">#3</a>]
 developed by the group of Prof. Bozzelli, and can run only on
 the command prompt on 32-bit Windows [<a href="#ref4">#4</a>].
-->
</div>

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<!--
<div class="ref"><a name="ref1"></a>[#1] Strictly speaking, this is a feature
 of the 'molecInfo' class included in the 'molecule' class.</div>

<div class="ref"><a name="ref2"></a>[#2] CHEMKIN(R) is the registered
 trademark of Sandia National Laboratories.</div>

<div class="ref"><a name="ref3"></a>[#3] E. R. Ritter and J. W. Bozzelli,
 "THERM: Thermodynamic Property Estimation for Gas Phase Radicals and
 Molecules," <I>Int. J. Chem. Kinet.</I>, <B>23</B>, 767-778 (1991).
 </div>

<div class="ref"><a name="ref4"></a>[#4] MS-DOS(R) and Windows(R) are the
 registered trademark of Microsoft Corp.</div>
-->

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