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
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.
'=='
. 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 input.
The autogeneration program provides files formatted for CHEMKIN 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 application, it can be run on many platforms.