Chemical Reaction Networks: A Graph-Theoretical Approach, 1st Edition (Hardback) book cover

Chemical Reaction Networks

A Graph-Theoretical Approach, 1st Edition

By Oleg N. Temkin, Andrew V. Zeigarnik, D.G. Bonchev

CRC Press

304 pages

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Hardback: 9780849328671
pub: 1996-08-05
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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 References and Notes section

Subject Categories

BISAC Subject Codes/Headings:
SCI013000
SCIENCE / Chemistry / General
SCI013030
SCIENCE / Chemistry / Inorganic
SCI013050
SCIENCE / Chemistry / Physical & Theoretical