Koledina

In this paper the authors formulated an inverse problem of chemical kinetics and analyzed existing software systems allowing one to determine kinetic parameters. A database of kinetic studies was designed, developed and implemented; a methodology of a parallel computing process was also formulated in this work. A software complex that allows one to simulate chemical processes in distributed virtual test beds was developed and integrated into the DiVTB system. This work is supported by RFBR (grant № 12-07-31029, № 12-07-00324) and the Federal Target Program "Scientific and scientific-pedagogical personnel of innovative Russia " for 2009 – 2013 (Government Contract N 14.B37.21.2088).

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.