Computer-Aided Modeling of Reactive Systems

by Warren E. Stewart (Chemical and Biological Engineering Dept., Univ. of Wisconsin-Madison); Michael Caracotsios (Research and Development, UOP LLC, Des Plaines, Illinois)

• ISBN13: 9780470282021
• ISBN10: 0470282029
• Format: eBook
• Copyright: 2008-03-01
• Publisher: Wiley-AIChE

Summary

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.

Table of Contents

Overview

References

Chemical Reaction Models

Stoichiometry of Reaction Schemes

Computability of Reaction Rates from Data

Equilibria of Chemical Reactions

Kinetics of Elementary Steps

Properties of Reaction Networks

Evidence for Reaction Steps

References

Chemical Reactor Models

Macroscopic Conservation Equations

Heat and Mass Transfer in Fixed Beds

Interfacial States in Fixed-Bed Reactors

Material Transport in Porous Catalysts

Material Transport in a Cylindrical Pore Segment

Material Transport in a Pore Network

Working Models of Flow and Diffusion an Isotropic Media

Discussion

Transport and Reaction in Porous Catalysts

Gas Properties at Low Pressures

References

Introduction to Probability and Statistics

Strategy of Data-Based Investigation

Basic Concepts in Probability Theory

Distributions of Sums of Random Variables

Multiresponse Normal Error Distributions

Statistical Inference and Criticism

References

Introduction to Bayesian Estimation

The Theorem

Bayesian Estimation with Informative Priors

Introduction to Noninformative Priors

JeffreysÆ Prior for One-Parameter Models

JeffreysÆ Prior for Multiparameter Models

Summary

References

Process Modeling With Single-Response Data

The Objective Function S(_)

Weighting and Observation Forms98

Parametric Sensitivities; Normal Equations

Constrained Minimization Of S(_)

The Quadratic Programming Algorithm GRQP

The Line Search Algorithm GRS1

Final Expansions Around b_

Testing the Residuals106

Inferences from the Posterior Density

Inferences for the Parameters

Inferences for Predicted Functions

Discrimination of Rival Models by Posterior Probability

Sequential Planning Of Experiments

Planning For Parameter Estimation

Planning For Auxiliary Function Estimation

Planning For Model Discrimination

Combined Discrimination and Estimation

Planning For Model Building

Examples

Summary

Notation

References

Process Modeling With Multiresponse Data

Problem Types

Objective Function

Selection of Working Responses

Derivatives of EQS(7.2-1) and (7.2-3)150

Quadratic Expansions; Normal Equations

Constrained Minimization Of S(_

Testing the Residual

Posterior Probabilities and Regions

Inferences Regarding Parameters

Inferences Regarding Functions

Discrimination among Rival Models

Sequential Planning Of Experiments

Examples

Process Investigations

Conclusion

Notation

Proof of EQS(7.1-16) and (7.1-17)

References

Solution of Linear Algebraic Equations

Introductory Concepts and Operations

Operations with Partitioned Matrices

Gauss-Jordan Reduction

Gaussian Elimination

Lu Factorization

Software

References

Ddaplus Documentation

What Ddaplus Does

Object Code

Calling Ddaplus

Description of The Calling Arguments

Exit Conditions and Continuation Calls

The Subroutine fsub

The Subroutine Esub

The Subroutine Jac

The Subroutine Bsub

numerical Examples

References

Gregplus Documentation

Description Of Gregplus

Levels of Gregplus

Calling Gregplu

Work Space Requirements for Gregplus

Specifications For The User-Provided Model

Single-Response Examples

Multiresponse Examples

References

Author Index

Subject Index

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