Monte carlo simulations of free radical polymerizations with divinyl cross-linker: Pre- and postgel simulations of reaction kinetics and molecular structure

Macromolecules

Volumn 48, Issue 1, 2015, Pages 184-197

  Tripathi, Amit K ^a   Tsavalas, John G ^a   Sundberg, Donald C ^a  

^a UNIVERSITY OF NEW HAMPSHIRE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASSOCIATION REACTIONS; CHAINS; COPOLYMERIZATION; COPOLYMERS; CROSSLINKING; ESTERS; ETHYLENE; ETHYLENE GLYCOL; FREE RADICAL POLYMERIZATION; FREE RADICAL REACTIONS; FREE RADICALS; HYDROGELS; INTELLIGENT SYSTEMS; KINETICS; MOLECULAR STRUCTURE; POLYMERS; REACTION KINETICS; SOL-GELS;

COMPUTATIONALLY EFFICIENT; CROSS-LINKED POLYMERS; CROSS-LINKING DENSITY; ETHYLENE GLYCOL DIMETHACRYLATE; FREE RADICAL COPOLYMERIZATION; METHYL METHACRYLATES; POLYMER BACKBONES; STRUCTURE DEVELOPMENT;

MONTE CARLO METHODS;

EID: 84921279810     PISSN: 00249297     EISSN: 15205835     Source Type: Journal    
DOI: 10.1021/ma502085x     Document Type: Article

References (47)

1. Flory, P. J. Principles of Polymer Chemistry; Cornell University Press: Ithaca, NY, 1953; pp 347-356.
2. Elliott, J. E.; Nie, J.; Bowman, C. N. Polymer 2003, 44, 327-332
3. Okay, O. Polymer 1994, 35, 796-807
4. Tobita, H. Ph.D. Dissertation, McMaster University, 1990.
5. Li, W.-H.; Hamielec, A. E.; Crowe, C. M. Polymer 1989, 30, 1518-1523
6. Kryven, I.; Berkenbos, A.; Melo, P.; Kim, D.-M.; Iedema, P. D. Macromol. React. Eng. 2013, 7, 205-220
7. Kryven, I.; Iedema, P. D. Polymer 2014, 1-15
8. Lazzari, S.; Storti, G. Macromol. Theory Simul. 2014, 23, 15-35
9. Meeks, M. R. Polym. Eng. Sci. 1969, 9, 141-151
10. Odian, G. Principles of Polymerization; John Wiley & Sons, Inc.: New York, 1991; pp 198-334.
11. Abdel-Alim, A. H.; Hamielec, A. E. J. Appl. Polym. Sci. 1972, 16, 783-799
12. Hutchinson, R. A. Polym. React. Eng. 1993, 1, 521-577
13. Nikitin, A. N.; Wulkow, M.; Schütte, C. Macromol. Theory Simul. 2013, 22, 475-489
14. Gillespie, D. T. J. Comput. Phys. 1976, 22, 403-434
15. Gillespie, D. T. J. Phys. Chem. 1977, 81, 2340-2361
16. Hamzehlou, S.; Reyes, Y.; Leiza, J. R. Macromolecules 2013, 46, 9064-9073
17. Li, W. H.; Hamielec, A. E.; Crowe, C. Polymer 1989, 30, 1513-1517
18. Stockmayer, W. H. J. Chem. Phys. 1944, 12, 125
19. Minnema, L.; Staverman, A. J. J. Polym. Sci. 1958, 29, 281-306
20. Arzamendi, G.; Leiza, J. R. Ind. Eng. Chem. Res. 2008, 47, 5934-5947
21. Moad, G.; Solomon, D. H. The Chemistry of Radical Polymerization; Elsevier: Oxford, 2005; pp 233-264.
22. Karlsson, O.; Stubbs, J. M.; Carrier, R. H.; Sundberg, D. C. Polym. React. Eng. 2003, 11, 589-625
23. Russell, G. T.; Napper, D. H.; Gilbert, R. G. Macromolecules 1988, 21, 2133-2140
24. Nikitin, A. N.; Hutchinson, R. a.; Buback, M.; Hesse, P. Macromolecules 2007, 40, 8631-8641
25. Chiu, W. Y.; Carratt, G. M.; Soong, D. S. Macromolecules 1983, 16, 348-357
26. Taylor, D. R.; van Berkel, K. Y.; Alghamdi, M. M.; Russell, G. T. Macromol. Chem. Phys. 2010, 211, 563-579
27. Kukulj, D.; Davis, T. P.; Gilbert, R. G. Macromolecules 1998, 31, 994-999
28. Tobita, H. Macromolecules 1995, 28, 5119-5127
29. Stubbs, J. M.; Carrier, R. H.; Sundberg, D. C. Macromol. Theory Simul. 2008, 17, 147-162
30. Platkowski, K.; Reichert, K.-H. Polymer 1999, 40, 1057-1066
31. Lecca, P. Biophys. Rev. 2013, 5, 323-345
32. Tripathi, A. K.; Sundberg, D. C. Macromol. Theory Simul. 2014, 10.1002/mats.201400062
33. King, M. R.; Mody, N. H. Numerical and Statistical Methods for Bioengineering: Application in Matlab; Cambridge University Press: New York, 2011; pp 438-445.
34. Ali Parsa, M.; Kozhan, I.; Wulkow, M.; Hutchinson, R. A. Macromol. Theory Simul. 2014, 23, 207-217
35. Okay, O.; Naghash, H.; Capek, I. Polymer 1995, 36, 2413-2419
36. Marten, F.; Hamielec, A. E. In Polymerization Reactors and Processes; Henderson, J. N.; Bouton, T. C., Eds.; ACS Symposium Series; American Chemical Society: Washington, DC, 1979; Vol. 104, pp 43-70.
37. Karlsson, O.; Stubbs, J. M.; Karlsson, L.; Sundberg, D. C. Polymer 2001, 42, 4915-4923
38. Moad, G.; Solomon, D. H. The Chemistry of Radical Polymerization, 2 nd ed.; Elsevier Ltd.: Kidlington, UK, 2006; p 76.
39. Loshaek, S. J. Polym. Sci. 1955, 15, 391-404
40. Bicerano, J.; Sammler, R. L.; Carriere, C. J.; Seitz, J. T. J. Polym. Sci., Part B: Polym. Phys. 1996, 34, 2247-2259
41. Alves, N. M.; Gómez Ribelles, J. L.; Mano, J. F. Polymer 2005, 46, 491-504
42. Flory, P. J. J. Am. Chem. Soc. 1941, 63, 3083-3090
43. Noest, R. LOWESS differentiation. http://www.mathworks.com/matlabcentral/fileexchange/45662-lowess-differentiation (accessed July 29, 2014).
44. Sperling, L. H. Introduction to Physical Polymer Science, 4 th ed.; John Wiley & Sons: Hoboken, NJ, 2005; p 472.
45. Bawn, C. E. H.; Wajid, M. A. Trans. Faraday Soc. 1956, 52, 1658-1664
46. van Krevelen, D. W. Properties of Polymers: Their Correlation with Chemical Structure, Their Numerical Estimation and Prediction from Additive Group Contributions, 3 rd ed.; Elsevier: New York, 1990; pp 71-88.
47. Lai, J.; Lin, S.-F.; Lin, F.; Wang, D. J. Polym. Sci., Part B: Polym. Phys. 1998, 36, 607-615