Modern information technologies in construction of kinetic models for reactions of metal complex cat

• 作 者: Jan Awrejcewicz Yuliya B.Lind Irek M.Gubaidullin K.F.Koledina
• 机 构: Department of Automation and Biomechanics,Technical University of L\'odz,Stefanowskiego St.1/15,Lo
• 出 处: Theoretical & Applied Mechanics Letters
• 发表日期: 2012年04期
• 关键词: private catalysis getting optimize constants conclusions deviation inverse detai

For detailed study of complex chemical reactions mechanisms experiment is conducted for selected private reactions.This causes a problem of kinetic parameters getting-the same set of rate constants must describe both public and private reaction stages,and also a general mechanism.In this paper,solution of this problem for a reaction of olefins hydroalumination is proposed.To optimize the computational process a methodology of parallelization is elaborated.On the base of parallel computations,a kinetic model for the reaction assigned is constructed,and on its base,the physical and chemical conclusions about reaction mechanism are done.

For detailed study of complex chemical reactions mechanisms experiment is conducted for selected private reactions. Here causes a problem of kinetic parameters getting-the same set of rate constants must describe both public and private reaction stages, and also a general mechanism.In this paper, solution of this problem for a reaction of olefins hydroalumination is proposed. To optimize the computational process a methodology of parallelization is elaborated. On the base of parallel computations, a kinetic model for the reaction assigned is constructed, and on its base, the physical and chemical conclusions about reaction mechanism are done.