Analysis of Kinetic Reaction Mechanisms

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Chemical processes in many fields of science and technology, including combustion, atmospheric chemistry, environmental modelling, process engineering, and systems biology, can be described by detailed reaction mechanisms consisting of numerous reaction steps. This book describes methods for the analysis of reaction mechanisms that are applicable in all these fields. Topics addressed include: how sensitivity and uncertainty analyses allow the calculation of the overall uncertainty of simulation results and the identification of the most important input parameters, the ways in which mechanisms can be reduced without losing important kinetic and dynamic detail, and the application of reduced models for more accurate engineering optimizations. This monograph is invaluable for researchers and engineers dealing with detailed reaction mechanisms, but is also useful for graduate students of related courses in chemistry, mechanical engineering, energy and environmental science and biology.

Author(s): Tamás Turányi, Alison S. Tomlin (auth.)
Edition: 1
Publisher: Springer-Verlag Berlin Heidelberg
Year: 2014

Language: English
Pages: 363
Tags: Physical Chemistry; Energy Technology; Systems Biology; Mathematical Modeling and Industrial Mathematics; Environmental Engineering/Biotechnology

Front Matter....Pages i-ix
Introduction....Pages 1-4
Reaction Kinetics Basics....Pages 5-37
Mechanism Construction and the Sources of Data....Pages 39-52
Reaction Pathway Analysis....Pages 53-60
Sensitivity and Uncertainty Analyses....Pages 61-144
Timescale Analysis....Pages 145-182
Reduction of Reaction Mechanisms....Pages 183-312
Similarity of Sensitivity Functions....Pages 313-335
Computer Codes for the Study of Complex Reaction Systems....Pages 337-351
Summary and Concluding Remarks....Pages 353-357
Back Matter....Pages 359-363