English | 2014 | ISBN: 1631178652 | 223 pages | PDF | 4,6 MB
This book presents the results of the study in the field of kinetic and numerical simulation of complex (multistep) chemical reactions. Numerical analysis methods of kinetic models of multistep chemical reactions are elucidated. Also the new value method of computerized study of the kinetic models of reaction systems is proposed which is distinguished by calculation simplicity, clearness, interpretability of obtained results in the terms of physics and chemistry, and in a variety of solved tasks. The given method of investigations is based on the Hamiltonian systematization of reaction mechanisms which reveals the value (kinetic significance) of individual steps and species, and, as a result, determination of the rational ways to control chemical reactions.
The value of individual steps and species is determined as a ratio of the response of target dynamic magnitude of a chemical reaction system in a certain point of time to the small disturbance of the rate of individual step and the rate-of-production of species accumulation in the initial point of time.
The issues of reducing of excessive reaction mechanisms are discussed on the base of the value ranking of individual steps and species via identification of the base (minimal) reaction mechanisms. Procedures of revealing of molecular structure of the reactions’ efficient promoters (catalysts, initiators) and inhibitors is considered. For this aim the rate constants of individual steps with participation of initial species and intermediate products formed in the reaction process are expressed through the reactivity indices characterizing the initial molecule of reaction promoter or inhibitor. Considering reactivity indices as parameters controlling the chemical reaction system, it is succeeded to obtain the molecular design of the most efficient promoter or inhibitor.
The value approach has allowed also to propose the methods of assessment of the prognostic capacity of reaction systems and to reveal the critical states of the complex reactions.
In this book, chemical mechanism of antioxidant action and the self-organizing systems consisting of the oscillating reactions (e.g., Belousov-Zhabotinsky reaction) are also considered.
It is important that the value method of studying complex chemical reactions is easely compatible with computational methods of calculation. This emphasis is validated by the kinetic software package VALKIN described here. This latter providing the kinetic analysis of reaction mechanisms by value method is described in details. The book contains a wide number of examples illustrating the usage of this software for analysis of kinetic models of multistep chemical reactions.
The value method offered in this volume for analyzing kinetic models of multistep reactions will find followers among researchers, who are dealing with the problems of chemical kinetics, the studies of the reaction mechanisms and their control. The book also will be useful for students and graduates to extend their knowledge in this field.