Monte Carlo simulation of long-chain branched polyolefins made with dual catalysts: A classification of chain structures in topological branching families

Industrial and Engineering Chemistry Research

Volumn 44, Issue 8, 2005, Pages 2461-2468

  Simon, Leonardo C ^a   Soares, João B P ^a  

^a UNIVERSITY OF WATERLOO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSTS; COMPUTER SIMULATION; MATHEMATICAL MODELS; MOLECULAR WEIGHT DISTRIBUTION; MONTE CARLO METHODS; TOPOLOGY;

LONG-CHAIN BRANCHED POLYOLEFINS; MOLECULAR ARCHITECTURE; MONTE CARLO MODEL; SINGLE-SITE CATALYSTS;

POLYOLEFINS;

MONTE CARLO SIMULATION;

EID: 18144402074     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie049615l     Document Type: Article

References (28)

1. Chum, P. S.; Kruper, W. J.; Guest, M. J. Materials properties derived from Insite metallocene catalysts. Adv. Mater. 2000, 12, 1759.
2. Read, D. J.; McLeish, T. C. B. Molecular rheology and statistics of long chain branched metallocene-catalyzed polyolefins. Macromolecules 2001, 34, 1928.
3. Bubeck, R. A. Structure - property relationships in metallocene polyethylenes. Mater. Sci. Eng. 2002, R39, 1.
4. Vega, J. F.; Muñoz-Escalona, A.; Santamaría, A.; Muñoz, M. E.; Lafuente, P. Comparison of the rheological properties of metallocene-catalyzed and conventional high-density polyethylenes. Macromolecules 1996, 29, 960.
5. 2/MAO. Macromolecules 1998, 31, 8448.
6. Wang, W. J.; Yan, D.; Charpentier, P. A.; Zhu, S.; Hamielec, A. E.; Sayer, B. G. Long chain branching in ethylene polymerization using constrained geometry catalyst. Macromol. them. Phys. 1998, 199, 2409.
7. Harrison, D.; Coulter, I. M.; Wang, S.; Nistala, S.; Kuntz, B. A.; Pigeon, M.; Tian, J.; Collins, S. Olefin polymerization using supported metallocene catalysts: development of high activity catalysts for use in slurry and gas phase ethylene polymerization. J. Mol. Catal. A: Chem. 1998, 128, 65.
8. Malmberg, A.; Liimatta, J.: Lehtinen, A.; Löfgren, B. Characteristics of long chain branching in ethane polymerization with single site catalysts. Macromolecules 1999, 32, 6687.
9. Kokko, E.; Malmberg, A.; Lehmus, P.; Löfgren, B.; Seppälä,J. K. Influence of the catalyst and polymerization conditions on the long-chain branching of metallocene-catalyzed polyethylenes. J. Polym. Sci. A: Polym. Chem. 2000, 38, 376.
10. Soares, J. B. P.; Hamielec, A. E. Bivariate chain length and long chain branching distribution for copolymerization of olefins and polyolefin chains containing terminal double-bonds. Macromol. Theory Simul. 1996, 5, 547.
11. Beigzadeh, D.; Soares, J. B. P.; Hamielec, A. E. Study of long-chain branching in ethylene polymerization. Polym. React. Eng. 1997, 5, 143.
12. Beigzadeh, D.; Soares, J. B. P.; Duever, T. A.; Hamielec, A. E. Analysis of branching structure in polyethylene resins synthesized with constrained-geometry catalyst systems using Monte Carlo simulation. Polym. React. Eng. 1999, 7, 195.
13. Beigzadeh, D.; Soares, J. B. P.; Hamielec, A. E. Recipes for synthesizing polyolefins with tailor-made molecular weight, polydispersity index, long chain branching frequency and chemical composition with combined metallocene catalyst systems. J. Appl. Polym. Sci. 1999, 71, 1753.
14. Soares, J. B. P. Mathematical modelling of the microstructure of polyolefins made by coordination polymerisation. A review. Chem. Eng. Sci. 2001, 56, 4131.
15. Nele, M.; Soares, J. B. P. Long chain branching with metallocene catalysts: is a purely kinetic mechanism for terminal branching sufficient? Macromol. Theory Simul. 2002, 11, 939.
16. Hoefsloot, H. C. J.; Iedema, P. D. A conditional Monte Carlo method to determine the architecture of metallocene catalyzed polyethylene. Macromol. Theory Simul. 2003, 72, 484.
17. Beigzadeh, D.; Soares, J. B. P.; Duever, T. A. Combined metallocene catalysts: an effective technique to manipulate long-chain branching frequency of polyethylene. Macromol. Rapid Commun. 1999, 20, 541.
18. Beigzadeh, D.; Soares, J. B. P.; Duever, T. A. Production of polyolefins with controlled long chain branching and molecular weight distributions using mixed metallocenes. Macromol. Symp. 2001, 773, 179.
19. Beigzadeh, D.; Soares, J. B. P.; Duever, T. A. Combined metallocene catalysts: an effective technique to manipulate long-chain branching frequency of polyethylene. Macromol. Rapid Commun. 1999, 20, 541.
20. Simon, L. C.; Soares, J. B. P. Polyethylene made with a combination of single-site catalysts: Monte Carlo simulation of long chain branch formation. Macromol. Theory Simul. 2002, 11, 222.
21. Soares, J. B. P. Mathematical modelling of the long chain branch structure of polyolefins made with two metallocene catalysts: an algebraic solution to calculate fractions of polymer populations with different numbers of long chain branches per chain. Macromol. Theory Simul. 2002, 11, 184.
22. Haag, M. C.; Simon L. C.; Soares, J. B. P. Comparing strategies for the synthesis of polyolefinic thermoplastic elastomers via macromonomer incorporation. Macromol. Theory Simul. 2003, 12, 142.
23. Read, D. J.; Soares, J. B. P. Derivation of the distributions of long chain branching, molecular weight, seniority and priority for polyolefins made with two metallocene catalysts. Macromolecules 2003, 36, 10037.
24. Iedema, P. D.; Hoefsloot, H. C. J. Predicting molecular weight and degree of branching distribution of polyethylene for mixed systems with a constrained geometry catalyst in semibatch and continuous reactors. Macromolecules 2003, 36, 6632.
25. Costeaux, S. Statistical modeling of randomly branched polymers produced by combination of several single-site catalysts: towards optimization of melt properties. Macromolecules 2003, 36, 4168.
26. Beigzadeh, D. Monte Carlo simulation of long-chain branched polyethylene chains synthesized with dual-site-type catalyst systems. Macromol. Theory Simul. 2003, 12, 174.
27. Soares, J. B. P. Polyolefins with long chain branches made with single-site coordination catalysts: A review of mathematical modeling techniques for polymer microstructure. Macromol. Mater Eng. 2004, 289, 70.
28. Costeaux, S.; Wood-Adams, P.; Beigzadeh, D. Molecular structure of metallocene-catalyzed polyethylene: rheologically relevant representation of branching architecture in single catalysts and blended systems. Macromolecules 2002, 35, 2514.