LEADER 05469nam 2200673 a 450 001 9910828074903321 005 20200520144314.0 010 $a1-281-37401-6 010 $a9786611374013 010 $a0-470-28203-7 010 $a0-470-28202-9 035 $a(CKB)1000000000536554 035 $a(EBL)343663 035 $a(OCoLC)437209243 035 $a(SSID)ssj0000128024 035 $a(PQKBManifestationID)11133936 035 $a(PQKBTitleCode)TC0000128024 035 $a(PQKBWorkID)10061987 035 $a(PQKB)11084403 035 $a(MiAaPQ)EBC343663 035 $a(Au-PeEL)EBL343663 035 $a(CaPaEBR)ebr10232653 035 $a(CaONFJC)MIL137401 035 $a(PPN)152256784 035 $a(EXLCZ)991000000000536554 100 $a20071025d2008 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aComputer-aided modeling of reactive systems /$fWarren E. Stewart, Michael Caracotsios 205 $a1st ed. 210 $aHoboken, N.J. $cWiley-Interscience $cAIChE$dc2008 215 $a1 online resource (288 p.) 300 $aDescription based upon print version of record. 311 $a0-470-27495-6 320 $aIncludes bibliographical references and indexes. 327 $aComputer-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 327 $a3.2 HEAT AND MASS TRANSFER IN FIXED BEDS3.3 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 327 $a4.3 DISTRIBUTIONS OF SUMS OF RANDOM VARIABLES4.4 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(?) 327 $a6.2 WEIGHTING AND OBSERVATION FORMS6.3 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 GRSl; 6.4.3 Final Expansions Around ?; 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 327 $a6.7.3 Planning for Model Discrimination6.7.4 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(?); 7.3.1 Final Expansions Around ?; 7.4 TESTING THE RESIDUALS; 7.5 POSTERIOR PROBABILITIES AND REGIONS 327 $a7.5.1 Inferences Regarding Parameters 330 $aLearn to apply modeling and parameter estimation tools and strategies to chemicalprocesses using your personal computer 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 si 606 $aChemical reactions$xMathematical models 606 $aChemical reactions$xComputer simulation 615 0$aChemical reactions$xMathematical models. 615 0$aChemical reactions$xComputer simulation. 676 $a541/.39015118 700 $aStewart$b Warren E.$f1924-$0231 701 $aCaracotsios$b Michael$01686688 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910828074903321 996 $aComputer-aided modeling of reactive systems$94059654 997 $aUNINA