Computer-Aided Modeling of Reactive Systems

Warren E. Stewart 지음

Wiley-AIChE 2008년 03월 17일 출간

작품소개

책소개

Learn to apply modeling and parameter estimation tools and strategies to chemicalprocesses using your personal computerThis 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 modelsChemical reactor modelsProbability and statisticsBayesian estimationProcess modeling with single-response dataProcess modeling with multi-response dataComputer 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.

목차

Chapter 1. Overview.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.Chapter 3. Chemical Reactor Models.3.1 Macroscopic Conservation Equations.3.2 Heat and Mass Transfer in Fixed Beds.3.3 Interfacial States in Fixed-Bed Reactors.3.4 Material Transport in Porous Catalysts.3.4.1 Material Transport in a Cylindrical Pore Segment.3.4.2 Material Transport in a Pore Network.3.4.3 Working Models of Flow and Diffusion an Isotropic Media.3.4.4 Discussion.3.4.5 Transport and Reaction in Porous Catalysts.3.5 Gas Properties at Low Pressures.3.6 Notation.References.Chapter 4. Introduction to Probability and Statistics.4.1 Strategy of Data-Based Investigation.4.2 Basic Concepts in Probability Theory.4.3 Distributions of Sums of Random Variables.4.4 Multiresponse Normal Error Distributions.4.5 Statistical Inference and Criticism.References.Chapter 5. Introduction to Bayesian Estimation.5.1 The Theorem.5.2 Bayesian Estimation with Informative Priors.5.3 Introduction to Noninformative Priors.5.4 Jeffreys&- Prior for One-Parameter Models.5.5 Jeffreys&- Prior for Multiparameter Models.5.6 Summary.References.Chapter 6. Process Modeling With Single-Response Data.6.1 The Objective Function S(_).6.2 Weighting and Observation Forms98.6.3 Parametric Sensitivities; Normal Equations.6.4 Constrained Minimization Of S(_).6.4.1 The Quadratic Programming Algorithm GRQP.6.4.2 The Line Search Algorithm GRS1.6.4.3 Final Expansions Around b_.6.5 Testing the Residuals. 106.6.6 Inferences from the Posterior Density.6.6.1 Inferences for the Parameters.6.6.2 Inferences for Predicted Functions.6.6.3 Discrimination of Rival

출판사 서평

"The book is a very useful tool…all presented in a very rigorous style." (Computing Reviews, September 3, 2008)

작가정보

저자(글) Warren E. Stewart

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The Late Warren E. Stewart, PhD, was a professor of chemical engineeringat the University of Wisconsin~Madison, published numerous research articles, coauthored the landmark textbook Transport Phenomena, and was the recipient of many awards from AIChE, ACS, ASEE, and the University of Wisconsin. He was a fellow of the American Institute of Chemical Engineers and a member of the National Academy of Engineering.Michael Caracotsios, PhD, is a Senior Modeling and Optimization Specialist in research and development at UOP LLC, a company that has been delivering cutting-edge technology to the petroleum refining, gas processing, petrochemical production, and other major manufacturing industries for over ninety years. He is also an Adjunct Professor of Chemical Engineering at the Northwestern University.