Computer Aided Process and Product Engineering

889 Pages·2006·50.72 MB·English

CAPE
Edited by
Luis Puigianer and Georges Heyen
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CAPE
Computer Aided Process and Product Engineering
Edited by
Luis Puigjaner and Ceorges Heyen
WILEY-
VCH
WILEY-VCH Verlag CmbH & Co. KGaA
The Editors All books published by Wiley-VCH are carefully
produced. Nevertheless, authors, editor, and pub-
Professor Dr. Luis Puigjaner lisher do not warrant the information contained
Universitat Politechnica de Catalunya in these books, including this book, to be free of
Chemical Engineering Department errors. Readers are advised to keep in mind that
ESTEIB, Av. Diagonal 647 statements, data, illustrations, procedural details
08028 Barcelona or other items may inadvertently be inaccurate.
Spain
Library of Congress Card No.:
Professor Dr. Georges Heyen Applied for
Laboratoire d’Analyse et Synthese des Systemes
Chimiques British Library Catalogingin-Publication Data:
Universitk de Liege A catalogue record for this book is available from
Sart Tilman B6A the British Library.
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0 2006 WILEY-VCH Verlag GmbH & Co.
KGaA, Weinheim
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ISBN-13 978-3-527-30804-0
ISBN-lo 3-527-30804-0
I"
Table of Contents
Preface XIII
Foreword XXI
List of Contributors XXV
Volume 1
1 Introduction 1
Section 1 Computer-aided Modeling and Simulation
1 Large-Scale Algebraic Systems 15
Cuido 5uzzi Ferraris and Davide Manca
1.1 Introduction 15
1.2 Convergence Tests 17
1.3 Substitution Methods 20
1.4 Gradient Method (Steepest Descent) 20
1.5 Newton's Method 21
1.6 Modified Newton's Methods 24
1.7 Quasi-Newton Methods 27
1.8 Large and Sparse Systems 28
1.9 Stop Criteria 30
1.10 Bounds, Constraints, and Discontinuities 30
1.11 Continuation Methods 31
2 Distributed Dynamic Models and Computational Fluid Dynamics 35
Young-il Lim and Sten 5ayJmrgensen
2.1 Introduction 35
2.2 Partial Differential Equations 35
2.3 Method of Lines 40
2.4 Fully Discretized Method 58
2.5 Advanced Numerical Methods 68
2.6 Applications 75
2.7 Process Model and Computational Fluid Dynamics 98
2.8 Discussion and Conclusion 102
Computer Aided Process and Product Engineering. Edited by Luis Puigjaner and Georges Heyen
Copyright 0 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
ISBN: 3-527-30804-0
VI I Table ofcontents
3 Molecular Modeling for Physical Property Prediction 107
Vincent Gerbaud and XavierJoulia
3.1 Introduction 107
3.2 What is Molecular Modeling? 108
3.3 Statistical Thermodynamic Background 112
3.4 Numerical Sampling Techniques 175
3.5 Interaction Energy 121
3.6 Running the Simulations 124
3.7 Applications 125
3.8 Conclusions 132
4 Modeling Frameworks of Complex Separation Systems 137
Michael C. Ceorgiadis, Eustathios 5. Kikkinides, and Margaritis Kostoglou
4.1 Introduction 137
4.2 A Modeling Framework for Adsorption-Diffusion-based
Gas Separation Processes 138
4.3 Modeling of PSA Processes in gPROMS 148
4.4 Efficient Modeling of Crystallization Processes 149
4.5 Modeling of Grinding Processes 1
GO
4.6 Concluding Remarks 1
GG
5 Model Tuning, Discrimination, and Verification 171
Katalin M. Hangos and Rozalia Lakner
5.1 Introduction 171
5.2 The Components and Structure of Process Models 171
5.3 Model Discrimination: Model Comparison and
Model Transformations 174
5.4 Model Tuning 179
5.5 Model Verification 183
6 Multiscale Process Modeling 189
Ian T: Cameron, Gordon D. Ingram, and Katalin M. Hangos
6.1 Introduction 189
6.2 Multiscale Nature of Process and Product Engineering 189
6.3 Modeling in Multiscale Systems 193
6.4 Multiscale Model Integration and Solution 203
6.5 Future Challenges 218
7 Towards Understanding the Role and Function of Regulatory
Networks in Microorganisms 223
Krist V. Gernaey, Morten Lind, and Sten BayJmrgensen
7.1 Introduction 223
7.2 Central Dogma of Biology 228
7.3 Complexity of Regulatory Networks 229
7.4 Methods for Mapping the Complexity of Regulatory Networks 236
7.5 Towards Understanding the Complexity of Microbial Systems 247
7.6 Discussion and Conclusions 259
Section Computer-aided Process and Product Design
z
1 Synthesis of Separation Processes 269
Petros Proios, Michael C. Georgiadis, and €$ratios N. Pistikopoulos
1.1 Introduction 269
1.2 Synthesis of Simple Distillation Column Sequences 272
1.3 Synthesis of Heat-integrated Distillation Column Sequences 279
1.4 Synthesis of Complex Distillation Column Sequences 285
1.5 Conclusions 292
2 Process Intensification 297
Patrick Linke, Antonis Kokossis, and Albert0 Ah-Argaez
2.1 Introduction 297
2.2 Process Intensification Technologies 299
2.3 Computer-Aided Methods for Process Intensification 303
2.4 Concluding Remarks 324
3 Computer-aided Integration of Utility Systems 327
Franqois Marechal and Boris Kalituentzef
3.1 Introduction 327
3.2 Methodology for Designing Integrated Utility Systems 330
3.3 The Energy Conversion Technologies Database 334
3.4 Graphical Representations 339
3.5 Solving the Energy Conversion Problem Using
Mathematical Programming 349
3.6 Solving Multiperiod Problems 367
3.7 Example 369
3.8 Conclusions 379
4 Equipment and Process Design 383
1. David, L. Bogle, and B. Eric Ydstie
4.1 Introduction 384
4.2 The Structure of Process Models 384
4.3 Model Development 390
4.4 Computer-aided Process Modeling and Design Tools 3 90
4.5 Introduction to the Case Studies 393
4.6 Conclusions 416
5 Product Development 41 9
Andrzej Kraslawski
5.1 Background 419
5.2 Definition Phase 424
5.3 Product Design 431
5.4 Summary 439
I
Vlll Table ofContents
Volume 2
Section 3 Computer-aided Process Operation
1 Resource Planning 447
Michael C. Georgiadis and Panagiotis Tsiakis
1.1 Introduction 447
1.2 Planning in the Process Industries 448
1.3 Planning for New Product Development 460
1.4 Tactical Planning 462
1.5 Resource Planning in the Power Market and Construction Projects 465
1.6 Solution Approaches to the Planning Problem 469
1.7 Software Tools €or the Resource Planning Problem 472
1.8 Conclusions 474
2 Production Scheduling 481
Nilay Shah
2.1 Introduction 481
2.2 The Single-Site Production Scheduling Problem 483
2.3 HeuristicslMetaheuristics: Specific Processes 487
2.4 Heuristics/Metaheuristics: General Processes 488
2.5 Mathematical Programming: Specific Processes 489
2.6 Mathematical Programming: Multipurpose Plants 493
2.7 Hybrid Solution Approaches 500
2.8 Combined Scheduling and Process Operation 501
2.9 Uncertainty in Planning and Scheduling 502
2.10 Industrial Applications of Planning and Scheduling 506
2.11 New Application Domains 508
2.12 Conclusions and Future Challenges 509
3 Process Monitoring and Data Reconciliation 517
Ceorges Heyen and Boris Kalitventzef
3.1 Introduction 517
3.2 Introductory Concepts for Validation of Plant Data 518
3.3 Formulation 520
3.4 Software Solution 527
3.5 Integration in the Process Decision Chain 527
3.6 Optimal Design of Measurement System 528
3.7 An Example 534
3.8 Conclusions 538
4 Model-based Control 541
Sebastian Engell, Cregor Fernholz, Weihua Cao, and Abdelaziz Toumi
4.1 Introduction 541
4.2 NMPC Applied to a Semibatch Reactive Distillation Process 543
4.3 Control of Batch Chromatography Using Online Model-based
Optimization 552
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IX
4.4 Control by Measurement-based Online Optimization 556
4.5 Nonlinear Model-based Control of a
Reactive Simulated Moving Bed (SMB) Process 565
4.6 Conclusions 572
5 Real Time Optimization 577
Vivek Dua, John D. Perkins, and Efstratios N. Pistikopoulos
5.1 Introduction 577
5.2 Parametric Programming 578
5.3 Parametric Control 581
5.4 Hybrid Systems 584
5.5 Concluding Remarks 589
6 Batch and Hybrid Processes 591
Luis Puigjaner andlavier Romero
6.1 Introduction 591
6.2 Flexible Recipe Concept 597
The
6.3 Flexible Recipe Model 601
The
6.4 Flexible Recipe Model for Recipe Initialization 602
6.5 Flexible Recipe Model for Recipe Correction 610
6.6 Final Considerations 617
7 Supply Chain Management and Optimization 621
Lazaros C. Papageorgiou
7.1 Introduction 621
7.2 Key Features of Supply Chain Management 623
7.3 Supply Chain Design and Planning 624
7.4 Analysis of Supply Chain Policies 630
7.5 Multienterprise Supply Chains 635
7.6 Software Tools for Supply Chain Management 637
7.7 Future Challenges 639
Section 4 Computer-integratedA pproaches in CAPE
1 Integrated Chemical Product-Process Design: CAPE Perspectives 647
Rafqul Can;
1.1 Introduction 647
1.2 Design Problem Formulations 648
1.3 Issues and Needs 654
1.4 Framework for Integrated Approach 658
1.5 Conclusion 663
2 Modeling in the Process Life Cycle 667
Ian T: Cameron and Robert Newell
6.
2.1 Cradle-to-the-GraveP rocess and Product Engineering 667
2.2 Industrial Practice and Demands in Life-Cycle Modeling 675
I
X Table ofcontents
2.3 Applications of Modeling in the Process Life Cycle:
Some Case Studies 681
2.4 Challenges in Modeling Through the Life Cycle 689
3 Integration in Supply Chain Management 695
Luis Puigjaner and Antonio Espuiia
3.1 Introduction 695
3.2 Current State of Supply Chain Management Integration 697
3.3 Agent-based Supply Chain Management Systems 702
3.4 Environmental Module 707
3.5 Financial Module 71 1
3.6 Multiagent Architecture Implementation and Demonstration 718
3.7 Concluding Remarks 727
4 Databases in the Field of Thermophysical Properties
in Chemical Engineering 731
Richard Sass
4.1 Introduction 731
4.2 Overview of the Thermophysical Properties Needed for
CAPE Calculations 732
4.3 Sources of Thermophysical Data 733
4.4 Examples of Databases for Thermophysical Properties 733
4.5 Special Case and New Challenge: Data of Electrolyte Solutions 740
4.6 Examples of Databases with Properties of Electrolyte Solutions 741
4.7 A Glance at the Future of the Properties Databases 744
5 Emergent Standards 747
Jean-Pierre Belaud and Bertrand Braunschweig
5.1 Introduction 747
5.2 Current CAPE Standards 751
5.3 Emergent Information Technology Standards 755
5.4 Conclusion (Economic, Organizational, Technical, QA) 765
Section 5 Applications
1 Integrated Computer-aided Methods and Tools as
Educational Modules 773
Rafiqul Cani andJens Abildskov
1.1 Introduction 773
1.2 Integrated Approach to CAPE 774
1.3 Educational Modules 776
1.4 Conclusion 797