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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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 <td class="sel">What is<br>KUCRS?</td>                                             <td class="sm"></td>
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 <td class="fold"><a href="license.htm.en">Licensing</a></td>                       <td class="sm"></td>
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<h1>What is KUCRS?</h1>

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 &nbsp; KUCRS (<U>K</U>nowledge-basing <U>U</U>tilities
 for <U>C</U>omplex <U>R</U>eaction <U>S</U>ystems) is a utility software
 library for the development of gas-phase chemical kinetic models of
 hydrocarbon oxidation or combustion reaction systems.
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 &nbsp; Hydrocarbon oxidation processes, such as combustion, are
 extremely complex chemical reaction systems.
 For example, the gasoline for automobile is a mixture of more than
 a hundred organic compounds. Furthermore, each <I>detailed kinetic
 model</I> to describe the combustion of a single pure alkane of
 C<SUB>7</SUB> to C<SUB>8</SUB>, which is a component of gasoline,
 is said to requires thousands of chemical processes.
 This is because of the catenative nature of organic compounds.<BR>
 &nbsp; On the other hand, this polymorphic nature of organic compounds
 allows us to estimate the properties from those of similar compounds by
 analogy. The applicability of such analogy can be seen, for example,
 from the success of the well-known Benson's <I>Group Additivity</I>
 methods.<sup>1)</sup>  Unfortunately, though Benson himself indicated
 several excellent estimate for the reaction rate from analogy, the Group
 Additivity for the reaction rate is far from established, mainly because
 of the lack of quantitative and detailed knowledge on the chemical
 reactions.
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 &nbsp; A program called '<CODE>combust</CODE>' developed based on
 KUCRS automatically generate a set of deteiled kinetic model by only
 specifying the fuel molecules. The purpose of this program is to
 make it easier to generate detaild kinetic mechanism based on the same
 <I>rules</I>.  By using this program, the improvement of the knowledge
 on the chemical reactions is expected to be done more systematically
 by comparing the generated model with experiments.
 Needless to say, manual generation of thousands or tens of thousand
 chemical reactions without errors based on the same rules is not
 practicable.<BR>
 &nbsp; The ultimate form of the KUCRS is a software that can generate
 reliable detailed kinetic model without the detailed knowledge on the
 chemical reactions. However, DO NOT expect current KUCRS to be so.
 Of course, the use of KUCRS is welcome for the simulation of many
 practical applications, provided with the comprehension of its limit and
 problems in reliability. Furthermore, feedback of the problems, which
 is valuable information for improvement, is welcome.
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<div class="ref">1) S. W. Benson, <I>Thermochemical Kinetics, 2nd Ed.</I>,
 Wiley, New York, 1976.</div>

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