In silico polymerization: Computer simulation of controlled radical polymerization in bulk and on flat surfaces

Macromolecules

Volumn 39, Issue 20, 2006, Pages 7157-7169

  Genzer, Jan ^a  

^a North Carolina State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION PROBABILITY; GRAFTING DENSITY; MOLECULAR PARAMETERS; SURFACE-INITIATED POLYMERS;

COMPUTER SIMULATION; DENSITY (SPECIFIC GRAVITY); FREE RADICAL POLYMERIZATION; MOLECULAR WEIGHT DISTRIBUTION; MONOMERS; PROBABILITY;

MOLECULAR DYNAMICS;

EID: 33750341205     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma061155f     Document Type: Article

References (75)

1. Matyjaszewski, K. General Concepts and History of Living Radical Polymerization. In Handbook of Radical Polymerization; Matyjaszewski, K., Davis, T. P., Eds.; John Wiley & Sons: New York, 2002; Chapter 8, p 361.
2. Qiu, J.; Charleux, B.; Matyjazsewski, K. Prog. Polym. Sci. 2001, 26, 2083.
3. Ando, T.; Kato, M.; Kamigaito, M.; Sawamoto, M. Macromolecules 1996, 29, 1070.
4. Matyjaszewski, K.; Patten, T. E.; Xia, J. H. J. Am. Chem. Soc. 1997, 119, 674.
5. Brittain, W. J., Advincula, R., Ruhe, J., Caster, K., Eds. Polymer Brushes; Wiley & Sons: New York, 2004.
6. Patten, T. E.; Matyjaszewski, K. Adv. Mater. 1998, 10, 901 and references therein.
7. Matyjaszewski, K.; Xia, J. Chem. Rev. 2001, 101, 2921.
8. Zhao, J.; Brittain, W. J. Prog. Polym. Sci. 2000, 25, 677.
9. Edmondson, S.; Osborne, V. L.; Huck, W. T. S. Chem. Soc. Rev. 2004, 33, 14.
10. Radhakrishnan, B.; Ranja, R.; Brittain, W. J. Soft Mater. 2006, 2, 386.
11. Matyjaszewski, K.; Miller, P. J.; Shukla, N.; Immaraporn, B.; Gelman, A.; Luokala, B. B.; Siclovan, T. M.; Kickelbick, G.; Valiant, T.; Hoffmann, H.; Pakula, T. Macromolecules 1999, 32, 8716.
12. Kong, X.; Kawai, T.; Abe, J.; Iyoda, T. Macromolecules 2001, 34, 1837.
13. Kim, J. B.; Huang, W.; Bruening, M. L.; Baker, G. L. Macromolecules 2002, 35, 5410.
14. Husemann, M.; Mecerreyes, D.; Hawker, C. J.; Hedrick, J. L.; Shah, R.; Abbott, N. L. Angew. Chem., Int. Ed. 1999, 38, 647.
15. Shah, R.; Mecerreyes, D.; Husemann, D.; Rees, I.; Abbott, N. L.; Hawker, C. J.; Hedrick, J. L. Macromolecules 2000, 33, 597.
16. Jeon, N. L.; Choi, I. S.; Whitesides, G. M.; Kim, N. Y.; Laibinis, P. E.; Harada, Y.; Finnie, K. R.; Girolami, G. S.; Nuzzo, R. G. Appl. Phys. Lett. 1999, 75, 4201;
17. Kim, N.; Jeon, N. L.; Choi, I. S.; Takami, S.; Harada, Y.; Finnie, K. R.; Girolami, G. S.; Nuzzo, R. S.; Whitesides, G. M.; Laibinis, P. E. Macromolecules 2000, 33, 3793.
18. de Boer, B.; Simon, H. K.; Werts, M. P. L.; van der Vegte, E. W.; Hadziioannou, G. Macromolecules 2000, 33, 349.
19. Ghosh, P.; Lackowski, W. M.; Crooks, R. M. Macromolecules 2001, 34, 1230.
20. Jones, D. M.; Huck, W. T. S. Adv. Mater. 2001, 13, 1256.
21. Hyun, J.; Chilkoti, A. Macromolecules, 2001, 34, 5644.
22. Osbourne, V. L.; Jones, D. M.; Huck, W. T. S. Chem. Commun. 2002, 1838.
23. Wu, T.; Efimenko, K.; Genzer, J. J. Am. Chem. Soc. 2002, 124, 9394.
24. Wu, T.; Efimenko, K.; Vlček, P.; Subr, V.; Genzer, J. Macromolecules 2003, 36, 2448.
25. Wu, T.; Genzer, J.; Gong, P.; Szleifer, I.; Vlček, P.; Šubr, V. Behavior of Surface-Anchored Poly(acrylic acid) Brushes with Grafting Density Gradients on Solid Substrates. In Polymer Brushes; Brittain, W. J., Advincula, R., Rühe, J., Caster, K., Eds.; Wiley & Sons: New York, 2004.
26. Tomlinson, M. R.; Genzer, J. Macromolecules 2003, 36, 3449.
27. Xu, C.; Wu, T.; Bateas, J. D.; Drain, C. M.; Beers, K. L.; Fasolka, M. J. Appl. Surf. Sci. 2006, 252, 2529.
28. Tomlinson, M. R.; Genzer, J. Chem. Commun. 2003, 1350.
29. Tomlinson, M. R.; Genzer, J. Langmuir 2005, 21, 11552.
30. Xu, C.; Wu, T.; Mei, Y.; Drain, C. M.; Batteas, J. D.; Beers, K. L. Langmuir 2005, 21, 11136.
31. Xu, C.; Barnes, S. E.; Wu, T.; Fischer, D. A.; DeLongchamp, D. M.; Batteas, J. D.; Beers, K. L. Adv. Mater. 2006 in press.
32. Bhat, R. R.; Tomlinson, M. R.; Genzer, J. Macromol. Rapid Commun. 2004, 25, 270.
33. Bhat, R. R.; Chaney, B. N.; Rowley, J.; Liebmann-Vinson, A.; Genzer, J. Adv. Mater. 2005, 17, 2802.
34. Bhat, R. R.; Tomlinson, M. R.; Genzer, J. J. Polym. Sci., Polym. Phys. 2005, 43, 3384 and references therein.
35. Bhat, R. R.; Tomlinson, M. R.; Wu, T.; Genzer, J. Adv. Polym. Sci. 2006, 198, 51 and references therein.
36. von Werne, T.; Patten, T. E. J. Am. Chem. Soc. 1999, 121, 7409.
37. von Werne, T.; Patten, T. E. J. Am. Chem. Soc. 2001, 123, 7497.
38. Perruchot, C.; Khan, M. A.; Kamitsi, A.; Armes, S. P.; von Werne, T.; Patten, T. E. Langmuir 2001, 17, 4479.
39. Carrot, G.; Diamanti, S.; Manuszak, M.; Charleux, B.; Vairon, I. P. J. Polym. Sci., Part A: Polym. Chem. 2001, 39, 4294.
40. Bontempo, D.; Tirelli, N.; Masci, G.; Crescenzi, V.; Hubbell, J. A. Macromol. Rapid Commun. 2002, 23, 418.
41. Tsujii, Y.; Ejaz, M.; Sato, K.; Goto, A.; Fukuda, T. Macromolecules 2001, 34, 8872.
42. Yoon, M. S.; Ahn, K. H.; Cheung, R. W.; Sohn, H.; Link, J. R.; Cunin, F.; Sailor, M. J. Chem. Commun. 2003, 680.
43. Bruening, M. L.; Miller, M. D.; Balachandra, A.; Huang, W.; Baker, G. L. Polym. Prepr. 2003, 44, 467.
44. Miller, M. D.: Baker, G. L.; Bruening, M. L. J. Chromatogr. A 2004, 1044, 323.
45. Dai, J. H.: Baker, G. L.; Bruening, M. L. Anal. Chem, 2006, 78, 135.
46. Akgun, B.; Boyes, S. G.; Granville, A. M.; Brittain, W. J.; Foster, M. D. Polym. Prep. 2003, 44, 514.
47. Jones, D. M.; Brown, A. A.; Huck, W. T. S. Langmuir 2002, 18, 1265.
48. Liu, Y.; Klep, V.; Luzinov, I. Polym. Prepr. 2003, 44, 564.
49. Liu, Y.; Klep, V.; Zdyrko, B.; Luzinov, I. Langmuir 2004, 20, 6710.
50. Liu, Y.; Klep, V.; Zdyrko, B.; Luzinov, I. Langmuir 2005, 21, 11806.
51. Bao, Z.; Bruening, M. L.; Baker, G. L. Macromolecules 2006, 39, 5251.
52. Kim, J. B.; Huang, W.; Miller, M. D.; Baker, G. L.; Bruening, M. L. J. Polym. Sci., Part A: Polym. Chem. 2003, 41, 386.
53. Colombani, D. Prog. Polym. Sci. 1997, 22, 1649.
54. Zhu, S. J. Polym. Sci., Polym. Phys. 1999, 37, 2692.
55. Yan, D.; Jiang, H.; Fan, X. Macromol. Theory Simul. 1996, 5, 333.
56. Fischer, H. J. Polym. Sci., Polym. Chem. 1999, 37, 1895.
57. Zhu, S. Macromol. Theory Simul. 1999, 8, 29.
58. He, J.; Li, L.; Yang, Y. Macromol. Theory Simul. 2000, 9, 463.
59. Zhang, M.; Ray, W. H. Ind. Eng. Chem. Res. 2001, 40, 4336.
60. Zhang, M.; Ray, W. H. Macromol. Symp. 2002, 182, 169.
61. Zhang, M.; Ray, W. H. J. Appl. Polym. Sci. 2002, 86, 1630.
62. Delgadillo-Velázquez, O.; Vivaldo-Lima, E.; Quintero-Ortega, I. A.; Zhu, S. AICHE J. 2002, 48, 2597.
63. Shen, Y.; Zhu, S. AICHE J. 2002, 48, 2609.
64. Wang, A. R.; Zhu, S. J. Polym. Sci., Polym. Chem. 2003, 41, 1553.
65. Wang, A. R.; Zhu, S. Macromol. Theory Simul. 2003, 12, 196.
66. Bousou, B.; Pflueger, F. Macromol. Theory Simul. 2003, 12, 243.
67. Wang, A. R.; Zhu, S. Macromol. Theory Simul. 2003, 12, 663.
68. Leigh, S.; Liu, G.; Patten, T. E. Polym. Prepr. 2005, 46, 3.
69. Carmesin, I.; Kremer, K. Macromolecules 1988, 21, 2819.
70. Binder, K. Monte Carlo and Molecular Dynamics Simulations in Polymer Science; Oxford University Press: New York, 1995; p 17.
71. This is one place where further improvements can be made. The value of Pm can be based on some physical state of the system, i.e., solution viscosity. Highly viscous systems will hinder the motion of mainly polymers and to some extent also monomers and hence will exhibit a higher reaction probability. Pm will be constantly updated throughout the simulation.
72. g) values have been calculated over the entire ensemble. While each individual coil adopts a shape of a slightly elongated ellipsoid (see, for instance, Szleifer, I. J. Chem. Phys. 1990, 92, 6940;
73. Szleifer, I.; O'Toole, E. M.; Panagiotopoulos, A. Z. J. Chem. Phys. 1992, 97, 6802;
74. g that is the same in all direction along the lattice. This result further justifies that all coils have, on average, the same dimension, regardless of their local orientation.
75. Milner, S. T. Science 1991, 251, 905.