Modeling of α-olefin copolymerization with chain-shuttling chemistry using dual catalysts in stirred-tank reactors: Molecular weight distributions and copolymer composition

Industrial and Engineering Chemistry Research

Volumn 49, Issue 17, 2010, Pages 8135-8146

  Zhang, Min ^a   Karjala, Thomas W ^b   Jain, Pradeep ^b  

^a Dow Chemical Company   (United States)

^b DOW CHEMICAL COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYST COMPOSITION; CONTINUOUS STIRRED TANK REACTOR; COPOLYMER COMPOSITIONS; EXPERIMENTAL OBSERVATION; FEED-RATES; KINETIC MODELS; MODEL PREDICTION; MONOMER COMPOSITIONS; OLEFIN POLYMERIZATION; POLYMER PROPERTIES; SEMIBATCH REACTOR; STIRRED TANK REACTORS;

BATCH REACTORS; CATALYSTS; COMPUTER SIMULATION; MOLECULAR WEIGHT DISTRIBUTION; OLEFINS; POLYMERS; RATE CONSTANTS;

COPOLYMERIZATION;

EID: 77956071430     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie100530p     Document Type: Article

References (50)

1. Arriola, D. J.; Carnahan, E. M.; Hustad, P. D.; Kuhlman, R. L.; Wenzel, T. T. Catalytic Production of Olefin Block Copolymers via Chain Shuttling Polymerization Science 2006, 312, 714-719
2. Hustad, P. D.; Kuhlman, R. L.; Arriola, D. J.; Carnahan, E. M.; Wenzel, T. T. Continuous Production of Ethylene-Based Diblock Copolymers Using Coordinative Chain Transfer Polymerization Macromolecules 2007, 40, 7061-7064
3. Tynys, A.; Eilertsen, J. L.; Seppala, J. V.; Rytter, E. Propylene Polymerizations with a Binary Metallocene System - Chain Shuttling Caused by Trimethylaluminium between Active Catalyst Centers J. Polym. Sci. A: Polym. Chem. 2007, 45, 1364-1376
4. Zintl, M.; Rieger, B. Novel Olefin Block Copolymers through Chain-Shuttling Polymerization Angew. Chem., Int. Ed. 2007, 46, 333-335
5. Hustad, P. D.; Kuhlman, R. L.; Carnahan, E. M.; Wenzel, T. T.; Arriola, D. J. An Exploration of the Effects of Reversibility in Chain Transfer to Metal in Olefin Polymerization Macromolecules 2008, 41, 4081-4089
6. Kuhlman, R. L.; Wenzel, T. T. Investigations of Chain Shuttling Olefin Polymerization Using Deuterium Labeling Macromolecules 2008, 41, 4090-4094
7. Coates, G. W.; Hustad, P. D.; Reinartz, S. Catalysts for the Living Insertion Polymerization of Alkenes: Access to New Polyolefin Architectures Using Ziegler-Natta Chemistry Angew. Chem., Int. Ed. 2002, 41, 2236
8. Georges, M. K.; Veregin, R. P. N.; Kazmaier, P. M.; Hamer, G. K. Narrow Molecular Weight Resins by a Free-Radical Polymerization Process Macromolecules 1993, 26, 2987-2988
9. Veregin, R. P. N.; Georges, M. K.; Kazmaier, P. M.; Hamer, G. K. Free Radical Polymerizations for Narrow Polydispersity Resins: Electron Spin Resonance Studies of the Kinetics and Mechanism Macromolecules 1993, 26, 5316-5320
10. Veregin, R. P. N.; Odell, P. G.; Michalak, L. M.; Georges, M. K. Molecular Weight Distributions in Nitroxide-Mediated Living Free Radical Polymerization: Kinetics of the Slow Equilibria between Growing and Dormant Chains Macromolecules 1996, 29, 3346-3352
11. Hawker, C. J. Molecular Weight Control by a "Living" Free-Radical Polymerization Process J. Am. Chem. Soc. 1994, 116, 11185-11186
12. Mardare, D.; Matyjazewski, K. "Living" Radical Polymerization of Vinyl Acetate Macromolecules 1994, 27, 645-649
13. Wang, J. S.; Matyjazewski, K. Controlled/"Living" Radical Polymerization. Atom Transfer Radical Polymerization in the Presence of Transition-Metal Complexes J. Am. Chem. Soc. 1995, 117, 5614-5615
14. Kato, M.; Kamigaito, M.; Sawamoto, M.; Higashimura, T. Polymerization of Methyl Methacrylate with the Carbon Tetrachloride/ Dichlorotris(triphenylphosphine)ruthenium(II)/Methylaluminum Bis(2,6-di- tert -butylphenoxide) Initiating System: Possiblility of Living Radical Polymerization Macromolecules 1995, 28, 1721-1723
15. Kotani, Y.; Kato, M.; Kamigaito, M.; Sawamoto, M. Living Radical Polymerization of Alkyl Methacrylates with Ruthenium Complex and Synthesis of Their Block Copolymers Macromolecules 1996, 29, 6979-6982
16. Uegaki, H.; Kotani, Y.; Kamigaito, M.; Sawamoto, M. Nickel-Mediated Living Radical Polymerization of Methyl Methacrylate Macromolecules 1997, 30, 2249-2253
17. Chiefari, J.; Chong, Y. K.; Ercole, F.; Krstina, J.; Jeffery, J.; Le, T. P. T.; Mayadunne, R. T. A.; Meijs, G. F.; Moad, C. L.; Moad, G.; Rizzardo, E.; Thang, S. H. Living Free-Radical Polymerization by Reversible Addition-Fragmentation Chain Transfer: The RAFT Process Macromolecules 1998, 31, 5559-5562
18. Webster, O. W.; Hertler, W. R.; Sogah, D. Y.; Farnham, W. B.; RajanBabu, T. V. Group-Transfer Polymerization. 1. A New Concept for Addition Polymerization with Organosilicon Initiators J. Am. Chem. Soc. 1983, 105, 5706-5708
19. Zhang, M.; Ray, W. H. Modeling of "Living" Free-Radical Polymerization Processes. I. Batch, Semibatch, and Continuous Tank Reactors J. Appl. Polym. Sci. 2002, 86, 1630-1662
20. Wang, R.; Luo, Y. W.; Li, B. G.; Sun, X. Y.; Zhu, S. P. Design and Control of Copolymer Composition Distribution in Living Radical Polymerization Using Semi-batch Feeding Policies: A Model Simulation Macromol. Theory Simul. 2006, 15, 356-368
21. Wang, R.; Luo, Y. W.; Li, B. G.; Zhu, S. P. Control of Gradient Copolymer Composition in ATRP Using Semibatch Feeding Policy AIChE J. 2007, 53, 174-186
22. Sun, X. Y.; Luo, Y. W.; Wang, R.; Li, B. G.; Zhu, S. P. Programmed Synthesis of Copolymer with Controlled Chain Composition Distribution via Semibatch RAFT Copolymerization Macromolecules 2007, 40, 849-859
23. Sun, X. Y.; Luo, Y. W.; Wang, R.; Li, B. G.; Zhu, S. P. Semibatch RAFT Polymerization for Producing ST/BA Copolymers with Controlled Gradient Composition Profiles AIChE J. 2008, 54, 1073-1087
24. Zhang, M.; Ray, W. H. Modeling of "Living" Free-Radical Polymerization Processes. II. Tubular Reactors J. Appl. Polym. Sci. 2002, 86, 1047-1056
25. Russum, J. P.; Jones, C. W.; Schork, F. J. Continuous Living Polymerization in Miniemulsion Using Reversible Addition Fragmentation Chain Transfer (RAFT) in a Tubular Reactor Ind. Eng. Chem. Res. 2005, 44, 2484-2493
26. Smulders, W. W.; Jones, C. W.; Schork, F. J. Synthesis of Block Copolymers Using RAFT Miniemulsion Polymerization in a Train of CSTRs Macromolecules 2004, 37, 9345-9354
27. Smulders, W. W.; Jones, C. W.; Schork, F. J. Continuous RAFT Miniemulsion Polymerization of Styrene in a Train of CSTRs AIChE J. 2005, 51, 1009-1021
28. Minaux, E.; Greci, L.; Buback, M.; Tordo, P.; Senninger, T.; Stipa, P.; Carloni, P.; Damiani, E.; Tommasi, G. Process for the controlled radical polymerization or copolymerization of ethylene under high pressure in the presence of initiating free radicals and of controlling indoline nitroxide radicals. U.S. Patent 6,706,832 B2, 2004.
29. Wang, H. P.; Khariwala, D. U.; Cheung, W.; Chum, S. P.; Hiltner, A.; Baer, E. Characterization of Some New Olefinic Block Copolymers Macromolecules 2007, 40, 2852-2862
30. Khariwala, D. U.; Taha, A.; Chum, S. P.; Hiltner, A.; Baer, E. Crystallization Kinetics of Some New Olefinic Block Copolymers Polymer 2008, 49, 1365-1375
31. He, J. P.; Zhang, H. D.; Chen, J. M.; Yang, Y. L. Monte Carlo Simulation of Kinetics and Chain Length Distributions in Living Free-Radical Polymerization Macromolecules 1997, 30, 8010-8018
32. Shipp, D. A.; Matyjaszewski, K. Kinetic Analysis of Controlled/ "Living" Radical Polymerizations by Simulations. 1. The Importance of Diffusion-Controlled Reactions Macromolecules 1999, 32, 2948-2955
33. Zhu, S. P. Modeling Stable Free-Radical Polymerization J. Polym. Sci. B: Polym. Phys. 1999, 37, 2692-2704
34. Butte, A.; Storti, G.; Morbidelli, M. Kinetics of "Living" Free Radical Polymerization Chem. Eng. Sci. 1999, 54, 3225-3231
35. Barner-Kowollik, C.; Quinn, J. F.; Morsley, D. R.; Davis, T. P. Modeling the Reversible Addition-Fragmentation Chain Transfer Process in Cumyl Dithiobenzoate-Mediated Styrene Homopolymerizations: Assessing Rate Coefficients for the Addition-Fragmentation Equilibrium J. Polym. Sci. A: Polym. Chem. 2001, 39, 1353-1365
36. Kruse, T. M.; Souleimonova, R.; Cho, A.; Gray, M. K.; Torkelson, J. M.; Broadbelt, L. J. Limitations in the Synthesis of High Molecular Weight Polymers via Nitroxide-Mediated Controlled Radical Polymerization: Modeling Studies Macromolecules 2003, 36, 7812-7823
37. Johnston-Hall, G.; Monteiro, M. J. Kinetic Modeling of "Living" and Conventional Free Radical Polymerizations of Methyl Methacrylate in Dilute and Gel Regimes Macromolecules 2007, 40, 7171-7179
38. Fu, Y.; Mirzaei, A.; Cunningham, M. F.; Hutchinson, R. A. Atom-Transfer Radical Batch and Semibatch Polymerization of Styrene Macromol. React. Eng. 2007, 1, 425-439
39. Fu, Y.; Cunningham, M. F.; Hutchinson, R. A. Modeling of Nitroxide-Mediated Semibatch Radical Polymerization Macromol. React. Eng. 2007, 1, 243-252
40. Al-Harthi, M.; Soares, J. B. P.; Simon, L. C. Mathematical Modeling of Atom-Transfer Radical Copolymerization Macromol. React. Eng. 2007, 1, 468-479
41. Al-Harthi, M.; Cheng, L. S.; Soares, J. B. P.; Simon, L. C. Atom-Transfer Radical Polymerization of Styrene with Bifunctional and Monofunctional Initiators: Experimental and Mathematical Modeling Results J. Polym. Sci. A: Polym. Chem. 2007, 45, 2212-2224
42. Tobita, H. Molecular Weight Distribution of Living Radical Polymers 1. Fundamental Distribution Macromol. Theory Simul. 2006, 15, 12-22
43. Lemoine-Nava, R.; Flores-Tlacuahuac, A.; Saldivar-Guerra, E. Optimal Operating Policies for the Nitroxide-Mediated Radical Polymerization of Styrene in a Semibatch Reactor Ind. Eng. Chem. Res. 2006, 45, 4637-4652
44. Asteasuain, M.; Soares, M.; Lenzi, M. K.; Cunningham, M.; Sarmoria, C.; Pinto, J. C.; Brandolin, A. "Living" Free Radical Polymerization in Tubular Reactors. I. Modeling of the Complete Molecular Weight Distribution Using Probability Generating Functions Macromol. React. Eng. 2007, 1, 622-634
45. Asteasuain, M.; Soares, M.; Lenzi, M. K.; Hutchinson, R. A.; Cunningham, M.; Brandolin, A.; Pinto, J. C.; Sarmoria, C. "Living" Radical Polymerization in Tubular Reactors. 2. Process Optimization for Tailor-Made Molecular Weight Distribution Macromol. React. Eng. 2008, 2, 414-421
46. Arriola, D. J. Modeling of Addition Polymerization Systems. Ph.D. Dissertation, University of Wisconsin, Madison, WI, 1989.
47. Gross, J.; Sadowski, G. Perturbed-Chain SAFT: An Equation of State Based on a Perturbation Theory for Chain Molecules Ind. Eng. Chem. Res. 2001, 40, 1244-1260
48. Dominik, A.; Chapman, W. G. Thermodynamic Model for Branched Polyolefins Using the PC-SAFT Equation of State Macromolecules 2005, 38, 10836-10843
49. Zhang, M.; Carnahan, E. M.; Karjala, T. W.; Jain, P. Theoretical Analysis of the Copolymer Composition Equation in Chain Shuttling Copolymerization Macromolecules 2009, 42, 8013-8016
50. Ray, W. H. On the Mathematical Modeling of Polymerization Reactors J. Macromol. Sci.-Rev. Macromol. Chem. 1972, C 8 (1) 1-56