KUCRS-Overview
(c) 2002–2017 by A. Miyoshi
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KUCRS
– Knowledge-basing Utilities for Complex Reaction Systems –

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Overview of KUCRS

1. Class Library

  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.
(a) == (b)
(c)   == (d)  
(e)   == (f)  
Fig. 1
  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 '==' [#1]. It also properly recognizes the identity of 'localized' structures of the same 'resonantly-stabilized' radical. (e.g., (c) with (d), or (e) with (f))
  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.
  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.

2. Autogeneration Program

  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.
  The autogeneration program provides files formatted for CHEMKIN [#2] input.

3. System Requirements

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

[#1] Strictly speaking, this is a feature of the 'molecInfo' class included in the 'molecule' class.
[#2] CHEMKIN(R) is the registered trademark of Sandia National Laboratories.
[#3] E. R. Ritter and J. W. Bozzelli, "THERM: Thermodynamic Property Estimation for Gas Phase Radicals and Molecules," Int. J. Chem. Kinet., 23, 767-778 (1991).
[#4] MS-DOS(R) and Windows(R) are the registered trademark of Microsoft Corp.