抄録
A software framework for the construction of detailed kinetic mechanisms of combustion for versatile fuel components and mixtures named KUCRS (knowledge-basing utilities for complex reaction systems) has been developed and its structure and essential features are described. Its major purpose is to automate the routine but complex tasks for the construction, improvement and maintenance of large chemical kinetic mechanisms for hydrocarbon combustion by knowledge- and rule-based methods. It is comprised of "chemgen" (reaction macro processor), "thermgen" and "trangen" (thermodynamic and transport data generators), "combust" (main mechanism generator) and interface tools. The system features classes (program units) for the identification of chemical species by unique internal representation which takes into account the electronic structures of resonance stabilized radicals, for the administration of names and status of chemical species, as well as for the detection of duplicated reactions and dead-end species. The rate rules are defined in external text files and can be revised by mechanism developers without modifying the source code. It generates kinetic mechanism, thermodynamic and transport data compliant with Chemkin-II software and it can import/export chemical species in SMILES representation. Current version of the software can generate oxidation mechanisms for non-cyclic and mono-cyclic alkanes and non-cyclic alkenes (mono-ens) and alcohols, as well as for any mixtures consisting of any number of supported components. For multiple component fuels, it also generates cross reactions important in the low temperature oxidation.
