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Present-day technologies of high-performance computing in modeling of detailed mechanism for catalytic olefin hydroalumination reaction
Engineering Education # 06, June 2011
To investigate mechanisms of complex chemical reactions an experiment for detailed particular reactions is conducted. This causes complexity in kinetic parameters estimation – the same set of rate constants ought to describe both particular and general schemas for the reaction. In this paper solution of this problem for olefin hydroalumination reaction is presented. To optimize the computational process a methodology of paralleling has been proposed. On its base a kinetic model for the reaction has been constructed and physical-chemical conclusions on its mechanism have been made. The character of breakdown time for olefin hydroalumination reaction with diisobutylaluminium chloride has been estimated.
 
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