Molecular dynamics investigation of adhesion between TATB surfaces and amorphous fluoropolymers

Macromolecules

Volumn 40, Issue 9, 2007, Pages 3422-3428

  Gee, Richard H ^a   Maiti, Amitesh ^a   Bastea, Sorin ^a   Fried, Laurence E ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITIVE METHODS; CRYSTAL SURFACES; DEGREE OF ADHESION; HYFLON;

ADHESION; AMORPHOUS MATERIALS; BENZENE; GLASS TRANSITION; MOLECULAR DYNAMICS; POLYMER MELTS; SUPERCONDUCTING TRANSITION TEMPERATURE;

FLUORINE CONTAINING POLYMERS;

EID: 34248587413     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma0702501     Document Type: Article

References (61)

1. Lovinger, A. J. Development in Crystalline Polymers; Applied Science: London, 1982; Vol. 1.
2. James, E. The Development of Plastic Bonded Explosives; UCRL-12439-T; Lawrence Livermore National Laboratory: Livermore, CA, 1965.
3. http://www.solvaysolexis.com/Resources.htm#HyflonPFA.
4. A brochure detailing the technical properties of the Teflon AF 1600 product can be obtained from the Du Pont Corp., Wilmington, DE, No. HO7805.
5. Sugiyama, N. Modern Fluoropolymers: High Performance Polymers for Diverse Applications; John Wiley & Sons: New York, 1997; p 541.
6. Pruneda, C. O.; Kolb, J. R.; Bower, J. K. Ind. Eng. Chem. Prod. Res. Dev. 1980, 19, 326-329.
7. Nie, F. D.; Liu, J.; Li, J. S.; Huang, H.; Zhao, X. P.; Li, Y. S.; Fan, Z. Y. Acta Chim. Sin. 2006, 64, 2414-2418.
8. Xu, X. J.; Xiao, H. M.; Xiao, J. J.; Zhu, W.; Huang, H.; Li, J. S. J. Phys. Chem. B 2006, 110, 7203-7207.
9. Ma, X. F.; Xiao, J. J.; Huang, H.; Ju, X. H.; Li, J. S.; Xiao, H. M. Chin. J. Chem. 2006, 24, 473-477.
10. Xiao, J. J.; Huang, Y. C.; Hu, Y. J.; Xiao, H. M. Sci. China Ser. B: Chem. 2005, 48, 504-510.
11. Ma, X. F.; Xiao, J. J.; Huang, H.; Zhu, W.; Li, J. S.; Xiao, H. M. Acta Chim. Sin. 2005, 63, 2037-2041.
12. Huang, Y. C.; Hu, Y. J.; Xiao, J. J.; Yin, K. L.; Xiao, H. M. Acta Phvs.-Chim. Sin. 2005, 21, 425-429.
13. Xiao, J. J.; Gu, C. G.; Fang, G. Y.; Zhu, W.; Xiao, H. M. Acta Chim. Sin. 2005, 63, 439-444.
14. Ma, X. F.; Xiao, J. J.; Yin, K. L.; Xiao, H. M. Chin. J. Chem. Phys. 2005, 18, 55-58.
15. Roszak, S.; Gee, R. H.; Balasubramanian, K.; Fried, L. E. Chem. Phys. Lett. 2003, 374, 286-296.
16. Gee, R. H.; Roszak, S.; Balasubramanian, K.; Fried, L. E. J. Chem. Phys. 2004, 120, 7059-7066.
17. Gee, R. H.; Maxwell, R. S.; Balazs, B. Polymer 2004, 45, 3885-3891.
18. Goncharov, A. F.; Manaa, M. R.; Zaug, J. M.; Gee, R. H.; Fried, L. E.; Montgomery, W. B. Phys. Rev. Lett. 2005, 94, 6.
19. Roszak, S.; Gee, R. H.; Balasubramanian, K.; Fried, L. E. J. Chem. Phys. 2005, 123, 14.
20. Maiti, A.; Gee, R.; Maxwell, R.; Saab, A. J. Phys. Chem. B 2006, 110, 3499-3503.
21. Zepeda-Ruiz, L. A.; Maiti, A.; Gee, R.; Gilmer, G. H.; Weeks, B. L. J. Cryst. Growth 2006, 297, 461-467.
22. Molecular Simulations, Inc., San Diego, CA, 1999.
23. Gee, R. H.; Fried, L. E.; Cook, R. C. Macromolecules 2001, 34, 3050-3059.
24. The [001] and [100] TATE surfaces were chosen to be studied here since they are two of the most prominently expressed TATB surfaces as determined from the Hartman-Perdok crystal growth morphology method [Hartman, P.; Perdok, W. G. Acta Crystallogr. 1955, 8, 49].
25. The temperature was chosen so as to be above the glass transition temperatures for all the polymers considered here.
26. Sun, H. J. Phys. Chem. B 1998, 102, 7338-7364.
27. Durig, J. R.; Sheehan, T. G. Roman Spectrosc. 1990, 21, 635.
28. Plimpton, S. J. J. Comput. Phys. 1995, 777, 1-19.
29. Verlet, L. Phys. Rev. 1967, 159, 98.
30. Nosé, S. J. Chem. Phys. 1984, 81, 511.
31. Melchionna, S.; Ciccotti, G.; Holian, B. L. Mol. Phys. 1993, 78, 533.
32. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, UK, 1989.
33. Hockney, R. W.; Eastwood, J. W. Computer Simulation Using Particles; McGraw-Hill: New York, 1981.
34. Trokhymchuk, A.; Alejandre, J. J. Chem. Phys. 1999, 111, 8510.
35. Chang, J.; Han, J.; Yang, L.; Jaffe, R. L.; Yoon, D. Y. J. Chem. Phys. 2001, 115, 2831.
36. Spohr, E. J. Chem. Phys. 1997, 107, 6342.
37. Boyd, R. H.; Gee, R. H.; Han, J.; Jin, Y. J. Chem. Phys. 1994, 101, 788-797.
38. Gee, R. H.; Boyd, R. H. Polymer 1995, 36, 1435-1440.
39. Gee, R. H.; Boyd, R. H. J. Chem. Phys. 1994, 101, 8028-8038.
40. Han, J.; Boyd, R. H. Macromolecules 1994, 27, 5365.
41. Han, J.; Boyd, R. H. Polymer 1996, 37, 1797.
42. Han, J.; Gee, R. H.; Boyd, R. H. Macromolecules 1994, 27, 7781-7784.
43. Pant, P. V. K.; J.; H.; Smith, G. D.; Boyd, R. H. J. Chem. Phys. 1993, 99, 597.
44. Rigby, D.; Roe, R.-J. J. Chem. Phys. 1988, 89, 5280.
45. Boyd, R. H. Trends Polym. Sci. 1996, 4, 12-17.
46. Bharadwaj, R. K.; Berry, R. J.; Farmer, B. L. Polymer 2000, 41, 7209-7221.
47. Resnick, P. R.; Buck, W. H. Modern Fluoropolymers: High Performance Polymers for Diverse Applications; John Wiley & Sons: New York, 1997; p 397.
48. Bicerano, J. Prediction of Polymer Properties, 3rd ed.; Marcel Dekker: New York, 2002.
49. Zhang, Y. H.; Feller, S. E.; Brooks, B. R.; Pastor, R. W. J. Chem. Phys. 1995, 103, 10252-10266.
50. Feller, S. E.; Zhang, Y. H.; Pastor, R. W. J. Chem. Phys. 1995, 103, 10267-10276.
51. Croxton, C. A. Statistical Mechanics of the Liquid Surface; John Wiley & Sons: Chichester, 1980.
52. Kirkwood, J. G.; Buff, F. P. J Chem. Phys. 1949, 17, 338.
53. Rowlinson, J. S.; Widom, B. Molecular Theory of Capillarity; Clarendon: Oxford, 1982.
54. da Rocha, S. R. P.; Johnston, K. P.; Westacott, R. E.; Rossky, P. J. J. Phys. Chem. B 2001, 105, 12092-12104.
55. Mansfield, K. F.; Theodorou, D. N. Macromolecules 1991, 24, 4295-4309.
56. Henry, D. J.; Yiapanis, G.; Evans, E.; Yarovsky, I. J. Phys. Chem. B 2005, 109, 17224-17231.
57. Deng, M.; Tan, V. B. C.; Tay, T. E. Polymer 2004, 45, 6399-6407.
58. Zhang, Q.; Cagin, T.; van Duin, A.; Goddard, W. A.; Qi, Y.; Hector, L. G. Phys. Rev. B 2004, 69, 4.
59. Vanvoorhis, J. J.; Craig, R. G.; Bartell, F. E. J. Phys. Chem. 1957, 67, 1513-1519.
60. Connolly, M. L. Science 1983, 221, 709.
61. Connolly, M. L. J. Appl. Crystallogr. 1983, 76, 548.