Step-Growth Polymerization Process Modeling and Product Design

by Seavey, Kevin; Liu, Y. A.

Edition: CD

ISBN13: 9780470238233

ISBN10: 0470238232

Format: Hardcover

Pub. Date: 2008-08-11

Publisher(s): Wiley-Interscience

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Summary

Understand quantitative model step-growth polymerization plans and how to predict properties of the product polymer with the essential information in Step-Growth Polymerization Process Modeling and Product Design. If you want to learn how to simulate step-growth polymerization processes using commercial software and seek an in-depth, quantitative understanding of how to develop, use, and deploy these simulations, consult this must-have guide. The book focuses on quantitative relationships between key process input variables (KPIVs) and key process output variables (KPOVs), and the integrated modeling of an entire polymer manufacturing train.

Foreword	p. xiii
Preface	p. xxiii
Software Selection	p. xxvii
Acknowledgments	p. xxix
About the Authors	p. xxxi
Introduction	p. 1
Case Studies	p. 1
Need for Process Modeling	p. 4
Book Overview	p. 7
Fundamentals and Applications of Step-Growth Polymerization Process Modeling and Product Design
Fundamentals of Simulating Stirred Tanks and Plug-Flow Reactors	p. 11
Simulating Stirred Tanks	p. 12
Simulating Plug-Flow Reactors	p. 19
Closing Remarks	p. 37
Appendix: Basic Numerical Methods for Integrating Ordinary Differential Equations	p. 38
Appendix: FORTRAN Codes	p. 44
References	p. 47
Physical Properties	p. 49
Design Problem: Estimating Residence Time	p. 49
Introduction	p. 49
Physical Properties of Conventional Components	p. 51
Physical Properties of Polymers	p. 61
Solution to the Design Problem	p. 69
Closing Remarks	p. 72
Appendix: FORTRAN Codes	p. 72
Appendix: Van Krevelen's Method	p. 79
References	p. 80
Phase Equilibrium and Mass Transfer	p. 83
Design Problems	p. 83
Introduction	p. 86
Phase Equilibrium	p. 87
Diffusional Mass Transfer	p. 92
Estimating Mass-Transfer Coefficients	p. 98
Boiling Mass Transfer	p. 102
Solution to the Design Problem	p. 105
Closing Remarks	p. 111
Appendix: FORTRAN Codes	p. 111
References	p. 132
Reaction Kinetics	p. 135
Design Problems	p. 135
Introduction	p. 136
Functional-Group Approach and the Method of Moments	p. 137
Nylon-6 Polymerization	p. 139
Poly(Ethylene Terephthalate) Polymerization	p. 160
Solution to Design Problems	p. 181
Closing Remarks	p. 183
Appendix: Codes	p. 184
References	p. 197
Enthalpy Calculations	p. 199
Design Problem: Polymer Drying	p. 199
Introduction	p. 203
Physical Properties Pertinent to Enthalpy	p. 203
Rigorous Enthalpy Calculations	p. 207
Solution to Design Problem	p. 219
Closing Remarks	p. 221
Appendix: Codes	p. 222
References	p. 236
Stirred Tanks	p. 237
Design Problems	p. 237
Introduction	p. 241
Stirred-Tank Equations	p. 243
Solution to Design Problems	p. 249
Closing Remarks	p. 255
Appendix: Codes	p. 256
References	p. 282
Plug-Flow Reactors	p. 283
Design Problems	p. 283
Introduction	p. 289
Liquid PFR	p. 289
Liquid PFR, Well-Mixed Vapor Phase	p. 291
Liquid PFR, Countercurrent Liquid Phase	p. 293
Liquid PFR, Countercurrent Vapor Phase	p. 294
Solution to Design Problems	p. 295
Closing Remarks	p. 303
Appendix: Codes	p. 304
References	p. 343
Flowsheet Simulation	p. 345
Design Problems	p. 345
Introduction	p. 349
A Simple Example	p. 350
Single Unit Operation Example	p. 359
Solution to Design Problems	p. 364
Closing Remarks	p. 368
Appendix: Codes	p. 369
Modeling Step-Growth Polymerization Processes and Properties Using Polymers Plus and Aspen Custom Modeler
Nylon-6 VK-Tube Simulation in Polymers Plus	p. 393
Process Description	p. 394
Developing the Model	p. 395
Applying the Model	p. 448
Closing Remarks	p. 453
Appendix: Model Input Form	p. 453
Reference	p. 461
Nylon-6 Leacher and Solid-State Polymerization Simulation in Aspen Custom Modeler	p. 463
Process Description	p. 464
Overview of Aspen Custom Modeling	p. 465
Preparing the Steady-State Simulation Model for Dynamic Modeling	p. 465
Developing the Process Model in Aspen Custom Modeler	p. 468
Model Application	p. 482
Closing Remarks	p. 484
Appendix	p. 484
Poly(Ethylene Terephthalate) Melt Process Simulation in Polymers Plus	p. 507
Process Description	p. 508
Developing the Model	p. 508
Model Application	p. 535
Closing Remarks	p. 536
Appendix: Model Input Form	p. 536
Nylon-6 Bubble-Gas Polymerization Process Simulation in Polymers Plus	p. 541
Process Description and Flowsheet	p. 542
Preliminary Stream and Block Inputs	p. 543
Mass-Transfer Modeling	p. 544
Model Application	p. 546
Closing Remarks	p. 547
Appendix: Model Input Form	p. 547
Polycaprolactone and Polyurethane Polymerization Process Modeling in Polymers Plus	p. 557
Polycaprolactone	p. 558
Polyurethane	p. 571
Closing Remarks	p. 583
Appendix: Input Summaries	p. 583
Polylactide and Nylon-6,6 Polymerization Process Modeling in Polymers Plus	p. 589
Polylactide	p. 589
Nylon-6,6	p. 604
Closing Remarks	p. 610
Appendix: Input Summaries	p. 610
Advanced Topics in Step-Growth Polymerization Process Modeling and Product Design
Fine-Tuning Models	p. 625
Model-Fitting Strategy	p. 626
Examples of Model Diagnosis and Fine-Tuning	p. 628
Closing Remarks	p. 642
Appendix: Nylon-6 Solid-State Polymerization Code	p. 642
Multiscale Modeling of a Nylon-6 Leacher	p. 651
Process Description	p. 653
Multiscale Modeling Opportunities	p. 655
Modeling a Mesoscale Packed Bed Using CFD	p. 657
Predicting Solubility from Molecular-Scale Fundamentals	p. 663
Closing Remarks	p. 672
References	p. 673
Recent Achievements and Future Challenges of Polymerization Process Modeling and Product Design	p. 675
Recent Achievements	p. 675
Future Work	p. 686
Closing Remarks	p. 688
References	p. 688
Listing of Computer Files	p. 691
Chapter 2: Fundamentals of Simulating Stirred Tanks and Plug-Flow Reactors	p. 691
Chapter 3: Physical Properties	p. 691
Chapter 4: Phase Equilibrium and Mass Transfer	p. 692
Chapter 5: Reaction Kinetics	p. 692
Chapter 6: Enthalpy Calculations	p. 692
Chapter 7: Stirred Tanks	p. 692
Chapter 8: Plug-Flow Reactors	p. 693
Chapter 9: Flowsheet Simulation	p. 693
Chapter 10: Nylon-6 VK Tube Simulation in Polymers Plus	p. 693
Chapter 11: Nylon-6 Leacher and Solid-State Polymerization Simulation in Aspen Custom Modeler	p. 694
Chapter 12: Poly(Ethylene Terephthalate) Melt Process Simulation in Polymers Plus	p. 694
Chapter 13: Nylon-6 Bubble-Gas Polymerization Process Simulation in Polymers Plus	p. 694
Chapter 14: Polycaprolactone and Polyurethane Polymerization Process Modeling in Polymers Plus	p. 694
Chapter 15: Polylactide and Nylon-6,6 Polymerization Process Modeling in Polymers Plus	p. 695
Chapter 16: Fine-Tuning Models	p. 695
Glossary	p. 697
Index	p. 707
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