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Computer-aided modeling of reactive systems [[electronic resource] /] / Warren E. Stewart, Michael Caracotsios
| Computer-aided modeling of reactive systems [[electronic resource] /] / Warren E. Stewart, Michael Caracotsios |
| Autore | Stewart Warren E. <1924-> |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley-Interscience, : AIChE, c2008 |
| Descrizione fisica | 1 online resource (288 p.) |
| Disciplina | 541/.39015118 |
| Altri autori (Persone) | CaracotsiosMichael |
| Soggetto topico |
Chemical reactions - Mathematical models
Chemical reactions - Computer simulation |
| ISBN |
1-281-37401-6
9786611374013 0-470-28203-7 0-470-28202-9 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
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 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 4.3 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(θ) 6.2 WEIGHTING AND OBSERVATION FORMS6.3 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 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(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 |
| Record Nr. | UNINA-9910144139203321 |
Stewart Warren E. <1924->
|
||
| Hoboken, N.J., : Wiley-Interscience, : AIChE, c2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computer-aided modeling of reactive systems / / Warren E. Stewart, Michael Caracotsios
| Computer-aided modeling of reactive systems / / Warren E. Stewart, Michael Caracotsios |
| Autore | Stewart Warren E. <1924-> |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley-Interscience, : AIChE, c2008 |
| Descrizione fisica | 1 online resource (288 p.) |
| Disciplina | 541/.39015118 |
| Altri autori (Persone) | CaracotsiosMichael |
| Soggetto topico |
Chemical reactions - Mathematical models
Chemical reactions - Computer simulation |
| ISBN |
1-281-37401-6
9786611374013 0-470-28203-7 0-470-28202-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
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 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 4.3 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(θ) 6.2 WEIGHTING AND OBSERVATION FORMS6.3 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 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(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 |
| Record Nr. | UNINA-9910828074903321 |
|
Stewart Warren E. <1924->
|
||
| Hoboken, N.J., : Wiley-Interscience, : AIChE, c2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||