Information Entropy of Parallel and Independent Chemical Reactions

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Abstract

In mathematical chemistry problems, a chemical reaction is represented as a transformation of one molecular ensemble into another, and information entropy and related parameters are often used to quantify changes in the complexity of molecules. The information entropy of a chemical reaction is calculated as the difference between the values corresponding to an ensemble of products and an ensemble of reagents. Previously, we have shown that the information entropy of molecular ensembles depends not only on the information entropy of individual molecules, but also on cooperative entropy—an emergent parameter that arises when molecules are combined into an ensemble. Inclusion of this parameter in calculation determines the peculiarities of calculating the information entropy for interrelated chemical reactions. The article considers systems of independent and parallel chemical reactions and gives an analytical dependence that correlates the information entropy of the total process with the parameters of individual reactions.

About the authors

A. D. Zimina

Institute of Petrochemistry and Catalysis, Ufa Federal Research Center, Russian Academy of Sciences

Email: diozno@mail.ru
450075, Ufa, Russia

I. S. Shepelevich

Institute of Petrochemistry and Catalysis, Ufa Federal Research Center, Russian Academy of Sciences

Email: diozno@mail.ru
450075, Ufa, Russia

D. Sh. Sabirov

Institute of Petrochemistry and Catalysis, Ufa Federal Research Center, Russian Academy of Sciences

Author for correspondence.
Email: diozno@mail.ru
450075, Ufa, Russia

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Copyright (c) 2023 А.Д. Зимина, И.С. Шепелевич, Д.Ш. Сабиров