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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.

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
Table of Contents provided by Publisher. All Rights Reserved.

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