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– Knowledge-basing Utilities for Complex Reaction Systems –

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What is KUCRS?

  KUCRS (Knowledge-basing Utilities for Complex Reaction Systems) is a utility software library for the development of gas-phase chemical kinetic models of hydrocarbon oxidation or combustion reaction systems.
  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 detailed kinetic model to describe the combustion of a single pure alkane of C7 to C8, which is a component of gasoline, is said to requires thousands of chemical processes. This is because of the catenative nature of organic compounds.
  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 Group Additivity methods.1) 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.
  A program called 'combust' 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 rules. 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.
  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.

1) S. W. Benson, Thermochemical Kinetics, 2nd Ed., Wiley, New York, 1976.