Chemical Reaction Networks : A Graph-Theoretical Approach book cover
1st Edition

Chemical Reaction Networks
A Graph-Theoretical Approach

ISBN 9780367448479
Published December 2, 2019 by CRC Press
304 Pages

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Book Description

Over the last decade, increased attention to reaction dynamics, combined with the intensive application of computers in chemical studies, mathematical modeling of chemical processes, and mechanistic studies has brought graph theory to the forefront of research. It offers an advanced and powerful formalism for the description of chemical reactions and their intrinsic reaction mechanisms. Chemical Reaction Networks: A Graph-Theoretical Approach elegantly reviews and expands upon graph theory as applied to mechanistic theory, chemical kinetics, and catalysis.

The authors explore various graph-theoretical approaches to canonical representation, numbering, and coding of elementary steps and chemical reaction mechanisms, the analysis of their topological structure, the complexity estimation, and classification of reaction mechanisms. They discuss topologically distinctive features of multiroute catalytic and noncatalytic and chain reactions involving metal complexes.

With it's careful balance of clear language and mathematical rigor, the presentation of the authors' significant original work, and emphasis on practical applications and examples, Chemical Reaction Networks: A Graph Theoretical Approach is both an outstanding reference and valuable tool for chemical research.

Table of Contents

Introduction. Graph Theory Assistance in Studies of Elementary Steps of Complex Reactions: The Concept of an Elementary Step. A Reaction as a Combinatorial Object. Enumeration of Reaction Classes. Topological Heuristics. Other Heuristics. Reaction Mechanisms and Networks: Application of Graph Theory to Reaction Networks: An Overview of Different Methods and Eventsm. Linear Reaction Networks. Nonlinear Reaction Networks. Classification of Reaction Mechanisms Based on Bipartite Graphs: Classification of Simple Submechanisms. Submechanism Graphs. Balanced Mechanisms. Partially Balanced Mechanisms. Unbalanced Mechanisms. Complexity of Reaction Mechanisms: Introduction. Complexity of Chemical Graphs. Kinetic Complexity Index for Linear Reaction Networks. Stoichiometric Complexity Index of Reaction Networks. Topological Structure of a Mechanism and Its Kinetic Analysis: Topological Structure of Mechanisms and the Structure of Kinetic Model. Analysis of Conjugation Nodes. Topological Structure of Mechanisms and "Dimensionless" Rate Equations. Subject Index. Each Chapter also Includes a List of References and Notes.

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Temkin\, Oleg N.; Zeigarnik\, Andrew V.; Bonchev\, D.G.