Computer-Aided Modeling of Reactive Systems -- Contents -- Chapter 1. Overview -- REFERENCES and FURTHER READING -- 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 -- PROBLEMS -- REFERENCES and FURTHER READING -- Chapter 3. Chemical Reactor Models -- 3.1 MACROSCOPIC CONSERVATION EQUATIONS -- 3.1.1 Material Balances -- 3.1.2 Total Energy Balance -- 3.1.3 Momentum Balance -- 3.1.4 Mechanical Energy Balance -- 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 in 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 and FURTHER READING -- 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 -- PROBLEMS -- REFERENCES and FURTHER READING -- 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 -- PROBLEMS -- REFERENCES and FURTHER READING -- Chapter 6. Process Modeling with Single-Response Data -- 6.1 THE OBJECTIVE FUNCTION S(θ).

6.2 WEIGHTING AND OBSERVATION FORMS -- 6.3 PARAMETRIC SENSITIVITIES -- NORMAL EQUATIONS -- 6.4 CONSTRAINED MINIMIZATION OF S(θ) -- 6.4.1 The Quadratic Programming Algorithm GRQP -- 6.4.2 The Line Search Algorithm GRSl -- 6.4.3 Final Expansions Around θ -- 6.5 TESTING THE RESIDUALS -- 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 Models by Posterior Probability -- 6.7 SEQUENTIAL PLANNING OF EXPERIMENTS -- 6.7.1 Planning for Parameter Estimation -- 6.7.2 Planning for Auxiliary Function Estimation -- 6.7.3 Planning for Model Discrimination -- 6.7.4 Combined Discrimination and Estimation -- 6.7.5 Planning for Model Building -- 6.8 EXAMPLES -- 6.9 SUMMARY -- 6.10 NOTATION -- PROBLEMS -- REFERENCES and FURTHER READING -- Chapter 7. Process Modeling with Multiresponse Data -- 7.1 PROBLEM TYPES -- 7.2 OBJECTIVE FUNCTION -- 7.2.1 Selection of Working Responses -- 7.2.2 Derivatives of Eqs. (7.2-1) and (7.2-3) -- 7.2.3 Quadratic Expansions -- Normal Equations -- 7.3 CONSTRAINED MINIMIZATION OF s(θ) -- 7.3.1 Final Expansions Around θ -- 7.4 TESTING THE RESIDUALS -- 7.5 POSTERIOR PROBABILITIES AND REGIONS -- 7.5.1 Inferences Regarding Parameters -- 7.5.2 Inferences Regarding Functions -- 7.5.3 Discrimination Among Rival Models -- 7.6 SEQUENTIAL PLANNING OF EXPERIMENTS -- 7.7 EXAMPLES -- 7.8 PROCESS INVESTIGATIONS -- 7.9 CONCLUSION -- 7.10 NOTATION -- ADDENDUM: PROOF OF EQS. (7.1-16) AND (7.1-17) -- PROBLEMS -- REFERENCES and FURTHER READING -- Appendix A. Solution of Linear Algebraic Equations -- A.1 INTRODUCTORY CONCEPTS AND OPERATIONS -- A.2 OPERATIONS WITH PARTITIONED MATRICES -- A.3 GAUSS- JORDAN REDUCTION -- A.4 GAUSSIAN ELIMINATION -- A.5 LU FACTORIZATION -- A.6 SOFTWARE -- PROBLEMS -- REFERENCES and FURTHER READING.

Appendix B. DDAPLUS Documentation -- B.1 WHAT DDAPLUS DOES -- B.2 OBJECT CODE -- B.3 CALLING DDAPLUS -- B.4 DESCRIPTION OF THE CALLING ARGUMENTS -- B.5 EXIT CONDITIONS AND CONTINUATION CALLS -- B.6 THE SUBROUTINE fsub -- B.7 THE SUBROUTINE Esub -- B.8 THE SUBROUTINE Jac -- B.9 THE SUBROUTINE Bsub -- B.10 NUMERICAL EXAMPLES -- REFERENCES and FURTHER READING -- Appendix C. GREGPLUS Documentation -- C.1 DESCRIPTION OF GREGPLUS -- C.2 LEVELS OF GREGPLUS -- C.3 CALLING GREGPLUS -- C.4 WORK SPACE REQUIREMENTS FOR GREGPLUS -- C.5 SPECIFICATIONS FOR THE USER-PROVIDED MODEL -- C.6 SINGLE-RESPONSE EXAMPLES -- C.7 MULTIRESPONSE EXAMPLES -- REFERENCES and FURTHER READING -- Author Index -- Subject Index.