Computer-Aided Modeling of Reactive Systems [Hardcover]

This book introduces readers to powerful parameter estimation and computational methods for modeling complex chemical reactions and reaction processes. It presents useful mathematical models, numerical methods for solving them, and statistical methods for testing and discriminating candidate models with experimental data. Topics covered include:

Chemical reaction models

Chemical reactor models

Probability and statistics

Bayesian estimation

Process modeling with single-response data

Process modeling with multi-response data

Computer software (Athena Visual Studio) is available via a related Web site http://www.athenavisual.com enabling readers to carry out parameter estimation based on their data and to carry out process modeling using these parameters. As an aid to the reader, an appendix of example problems and solutions is provided.

Computer-Aided Modeling of Reactive Systems is an ideal supplemental text for advanced undergraduates and graduate students in chemical engineering courses, while it also serves as a valuable resource for practitioners in industry who want to keep up to date on the most current tools and strategies available.

References.

Chapter 2. Chemical Reaction Models.

2.1 Stoichiometry of Reaction Schemes.

2.2 Computability of Reaction Rates from Data.

2.3 Equilibria of Chemical Reactions.

2.4 Kinetics of Elementary Steps.

2.5 Properties of Reaction Networks.

2.6 Evidence for Reaction Steps.

References.

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