Step-growth polymerization process modeling and product design

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
1 Introduction	p. 1
1.1 Case Studies	p. 1
1.2 Need for Process Modeling	p. 4
1.3 Book Overview	p. 7
Part I Fundamentals and Applications of Step-Growth Polymerization Process Modeling and Product Design
2 Fundamentals of Simulating Stirred Tanks and Plug-Flow Reactors	p. 11
2.1 Simulating Stirred Tanks	p. 12
2.2 Simulating Plug-Flow Reactors	p. 19
2.3 Closing Remarks	p. 37
2.4 Appendix: Basic Numerical Methods for Integrating Ordinary Differential Equations	p. 38
2.5 Appendix: FORTRAN Codes	p. 44
References	p. 47
3 Physical Properties	p. 49
3.1 Design Problem: Estimating Residence Time	p. 49
3.2 Introduction	p. 49
3.3 Physical Properties of Conventional Components	p. 51
3.4 Physical Properties of Polymers	p. 61
3.5 Solution to the Design Problem	p. 69
3.6 Closing Remarks	p. 72
3.7 Appendix: FORTRAN Codes	p. 72
3.8 Appendix: Van Krevelen's Method	p. 79
References	p. 80
4 Phase Equilibrium and Mass Transfer	p. 83
4.1 Design Problems	p. 83
4.2 Introduction	p. 86
4.3 Phase Equilibrium	p. 87
4.4 Diffusional Mass Transfer	p. 92
4.5 Estimating Mass-Transfer Coefficients	p. 98
4.6 Boiling Mass Transfer	p. 102
4.7 Solution to the Design Problem	p. 105
4.8 Closing Remarks	p. 111
4.9 Appendix: FORTRAN Codes	p. 111
References	p. 132
5 Reaction Kinetics	p. 135
5.1 Design Problems	p. 135
5.2 Introduction	p. 136
5.3 Functional-Group Approach and the Method of Moments	p. 137
5.4 Nylon-6 Polymerization	p. 139
5.5 Poly(Ethylene Terephthalate) Polymerization	p. 160
5.6 Solution to Design Problems	p. 181
5.7 Closing Remarks	p. 183
5.8 Appendix: Codes	p. 184
References	p. 197
6 Enthalpy Calculations	p. 199
6.1 Design Problem: Polymer Drying	p. 199
6.2 Introduction	p. 203
6.3 Physical Properties Pertinent to Enthalpy	p. 203
6.4 Rigorous Enthalpy Calculations	p. 207
6.5 Solution to Design Problem	p. 219
6.6 Closing Remarks	p. 221
6.7 Appendix: Codes	p. 222
References	p. 236
7 Stirred Tanks	p. 237
7.1 Design Problems	p. 237
7.2 Introduction	p. 241
7.3 Stirred-Tank Equations	p. 243
7.4 Solution to Design Problems	p. 249
7.5 Closing Remarks	p. 255
7.6 Appendix: Codes	p. 256
References	p. 282
8 Plug-Flow Reactors	p. 283
8.1 Design Problems	p. 283
8.2 Introduction	p. 289
8.3 Liquid PFR	p. 289
8.4 Liquid PFR, Well-Mixed Vapor Phase	p. 291
8.5 Liquid PFR, Countercurrent Liquid Phase	p. 293
8.6 Liquid PFR, Countercurrent Vapor Phase	p. 294
8.7 Solution to Design Problems	p. 295
8.8 Closing Remarks	p. 303
8.9 Appendix: Codes	p. 304
References	p. 343
9 Flowsheet Simulation	p. 345
9.1 Design Problems	p. 345
9.2 Introduction	p. 349
9.3 A Simple Example	p. 350
9.4 Single Unit Operation Example	p. 359
9.5 Solution to Design Problems	p. 364
9.6 Closing Remarks	p. 368
9.7 Appendix: Codes	p. 369
Part II Modeling Step-Growth Polymerization Processes and Properties Using Polymers Plus and Aspen Custom Modeler
10 Nylon-6 VK-Tube Simulation in Polymers Plus	p. 393
10.1 Process Description	p. 394
10.2 Developing the Model	p. 395
10.3 Applying the Model	p. 448
10.4 Closing Remarks	p. 453
10.5 Appendix: Model Input Form	p. 453
Reference	p. 461
11 Nylon-6 Leacher and Solid-State Polymerization Simulation in Aspen Custom Modeler	p. 463
11.1 Process Description	p. 464
11.2 Overview of Aspen Custom Modeling	p. 465
11.3 Preparing the Steady-State Simulation Model for Dynamic Modeling	p. 465
11.4 Developing the Process Model in Aspen Custom Modeler	p. 468
11.5 Model Application	p. 482
11.6 Closing Remarks	p. 484
11.7 Appendix	p. 484
12 Poly(Ethylene Terephthalate) Melt Process Simulation in Polymers Plus	p. 507
12.1 Process Description	p. 508
12.2 Developing the Model	p. 508
12.3 Model Application	p. 535
12.4 Closing Remarks	p. 536
12.5 Appendix: Model Input Form	p. 536
13 Nylon-6 Bubble-Gas Polymerization Process Simulation in Polymers Plus	p. 541
13.1 Process Description and Flowsheet	p. 542
13.2 Preliminary Stream and Block Inputs	p. 543
13.3 Mass-Transfer Modeling	p. 544
13.4 Model Application	p. 546
13.5 Closing Remarks	p. 547
13.6 Appendix: Model Input Form	p. 547
14 Polycaprolactone and Polyurethane Polymerization Process Modeling in Polymers Plus	p. 557
14.1 Polycaprolactone	p. 558
14.2 Polyurethane	p. 571
14.3 Closing Remarks	p. 583
14.4 Appendix: Input Summaries	p. 583
15 Polylactide and Nylon-6,6 Polymerization Process Modeling in Polymers Plus	p. 589
15.1 Polylactide	p. 589
15.2 Nylon-6,6	p. 604
15.3 Closing Remarks	p. 610
15.4 Appendix: Input Summaries	p. 610
Part III Advanced Topics in Step-Growth Polymerization Process Modeling and Product Design
16 Fine-Tuning Models	p. 625
16.1 Model-Fitting Strategy	p. 626
16.2 Examples of Model Diagnosis and Fine-Tuning	p. 628
16.3 Closing Remarks	p. 642
16.4 Appendix: Nylon-6 Solid-State Polymerization Code	p. 642
17 Multiscale Modeling of a Nylon-6 Leacher	p. 651
17.1 Process Description	p. 653
17.2 Multiscale Modeling Opportunities	p. 655
17.3 Modeling a Mesoscale Packed Bed Using CFD	p. 657
17.4 Predicting Solubility from Molecular-Scale Fundamentals	p. 663
17.5 Closing Remarks	p. 672
References	p. 673
18 Recent Achievements and Future Challenges of Polymerization Process Modeling and Product Design	p. 675
18.1 Recent Achievements	p. 675
18.2 Future Work	p. 686
18.3 Closing Remarks	p. 688
References	p. 688
Appendix 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

Available:*

On Order

Summary

Summary

Table of Contents