Construction and validation of all-atom bulk-phase models of amorphous polymers using the TIGER2/TIGER3 empirical sampling method

Macromolecules

Volumn 44, Issue 13, 2011, Pages 5452-5464

  Li, Xianfeng ^a   Murthy, N Sanjeeva ^b   Latour, Robert A ^a  

^a Clemson University   (United States)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITIONAL SAMPLING; AMORPHOUS POLYMERS; ATOMIC RADIUS; BRANCHED STRUCTURES; CHAIN CONFORMATIONS; CHAIN ENTANGLEMENTS; CHAIN SEGMENTS; COARSE-GRAINED MODELING; ELEVATED TEMPERATURE; EXCHANGE PROCESS; METROPOLIS MONTE CARLO; MOLECULAR SYSTEMS; POLY (BUTYL METHACRYLATE); POLYETHYLENE MELT; POLYMER MODELS; REALISTIC MODEL; REPLICA EXCHANGE METHOD; SAMPLING METHOD; STRUCTURAL MEASUREMENTS; STRUCTURAL MODELS; STRUCTURAL PARAMETER; TEMPERATURE INTERVALS; TEMPERATURE LEVEL; VAN DER WAALS RADIUS;

ALGORITHMS; ATOMS; ESTERS; GLASS TRANSITION; MODEL STRUCTURES; POLYETHYLENES; QUENCHING; VAN DER WAALS FORCES; X RAY DIFFRACTION;

POLYMERS;

EID: 79959938483     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma200128c     Document Type: Article

References (42)

1. Costache, A. D.; Ghosh, J.; Knight, D. D.; Kohn, J. Adv. Eng. Mater. 2010, 12, B3-B17
2. Doi, M.; Edwards, S. F. The Theory of Polymer Dynamics; Clarendon: Oxford, 1986.
3. Auhl, R.; Everaers, R.; Grest, G. S.; Kremer, K.; Plimpton, S. J. J. Chem. Phys. 2003, 119, 12718
4. Graessley, W. W.; Hayward, R. C.; Grest, G. S. Macromolecules 1999, 32, 3510
5. Kamio, K.; Moorthi, K.; Theodorou, D. N. Macromolecules 2007, 40, 710-722
6. Tschöp, W.; Kremer, K.; Batoulis, J.; Bürger, T.; Hahn, O. Acta Polym. 1998, 49, 61-74
7. León, S.; van der Vegt, N.; Delle Site, L.; Kremer, K. Macromolecules 2005, 38, 8078-8092
8. Hess, B.; León, S.; van der Vegt, N.; Kremer, K. Soft Matter 2006, 2, 409-414
9. Srinivas, G.; Discher, D. E.; Klein, M. L. Nature Mater. 2003, 3, 638-644
10. Reith, D.; Meyer, H.; Müller-Plathe, F. Macromolecules 2001, 34, 2335-2345
11. Milano, G.; Goudeau, S.; Müller-Plathe, F. J. Polym. Sci., Part B: Polym. Phys. 2005, 43, 871-885
12. Li, X.; Latour, R. A.; Stuart, S. J. J. Chem. Phys. 2009, 130, 174106: 1-9
13. Li, X.; Latour, R. A. J. Comput. Chem. 2011, 32, 1091-1100
14. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. J. Chem. Phys. 1953, 21, 1087-1092
15. Curcó, D.; Alemán, C. J. Chem. Phys. 2003, 119, 2915-2922
16. Flory, P. J. Principles of Polymer Chemistry; Cornell University Press: Ithaca, NY, 1953.
17. Manousiouthakis, V. I.; Deem, M. W. J. Chem. Phys. 1999, 110, 2753-2756
18. Smith, G. D.; Yoon, D. Y.; Zhu, W.; Ediger, M. D. Macromolecules 1994, 24, 5563-5569
19. Uhlherr, A.; Mavrantzas, V. G.; Doxastakis, M.; Theodorou, D. N. Macromolecules 2001, 34, 8554-8568
20. Honnell, K. G.; McCoy, J. D.; Curro, J. G.; Schwetzer, K. S.; Narten, A. H.; Habenschuss, A. J. Chem. Phys. 1991, 94, 4659-4662
21. Ute, K.; Miyatake, N.; Hatada, K. Polymer 1995, 36, 1415-1419
22. Wise, D. l.; Trantolo, D. J.; Altobelli, D. E.; Yaszemski, M. J.; Gresser, J. D.; Schwartz, E. R. Encycl. Handb. Biomater. Bioeng., Part B: Appl. 1995, 1, 104
23. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187-217
24. MacKerell, A. D.; Bashford, D.; Bellott, M.; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E.; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. J. Phys. Chem. B 1998, 102, 3586-3616
25. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-222
26. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654-3665
27. Dinur, U.; Hagler, A. T. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH Publishers: New York, 1991; Vol. 2, pp 99-164.
28. Maple, J. R.; Hwang, M. J.; Stockfisch, T. P.; Dinur, U.; Waldman, M.; Ewig, C. S.; Hagler, A. T. J. Comput. Chem. 1994, 15, 162-182
29. Li, X.; Latour, R. A. Polymer 2009, 50, 4139-4149
30. Andersen, H. C. J. Chem. Phys. 1980, 72, 2384-2393
31. Nosé, S. Mol. Phys. 1984, 52, 255-268
32. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697
33. Allen, M.; Tildesly, D. Computer Simulation of Liquids; Oxford University Press: Oxford, 1991.
34. Sugita, Y.; Okamoto, Y. Chem. Phys. Lett. 1999, 314, 141-151
35. Keen, D. A. J. Appl. Crystallogr. 2001, 34, 172-177
36. Lovell, R.; Windle, A. H. Polymer 1981, 22, 175-184
37. Chen, C.; Depa, P.; Maranasa, J. K. J. Chem. Phys. 2008, 128, 124906
38. Tsige, M.; Taylor, P. L. Phys. Rev. E 2002, 65, 021805
39. Hammersley, A. P. FIT2D V10.3 Reference Manual V4.0, European Synchrotron Radiation Facility, 1998.
40. Qui, X.; Thompson, J. W.; Billinge, S. J. L. J. Appl. Crystallogr. 2004, 37, 678
41. Mo, Y. J. Org. Chem. 2010, 75, 2733-2736
42. Mattice, W. L.; Suter, U. W. Conformational Theory of Large Molecules; Wiley: New York, 1994.