Molecular dynamics simulations of melting of perfect crystalline hexahydro-1,3,5-trinitro-1,3,5-s-triazine

Journal of Chemical Physics

Volumn 125, Issue 8, 2006, Pages

  Zheng, Lianqing ^a   Thompson, Donald L ^a  

^a UNIVERSITY OF MISSOURI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HEATING RATE; MOLECULAR CONFORMATION; RAMIFICATION; TORSIONAL MOTIONS;

COMPUTER SIMULATION; CRYSTALLINE MATERIALS; EXPLOSIVES; MELTING; MOLECULAR DYNAMICS; PHASE TRANSITIONS;

ORGANIC COMPOUNDS;

EID: 33748280457     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2238860     Document Type: Article

References (39)

1. S. Alavi and D. L. Thompson, J. Chem. Phys. 122, 154704/1 (2005).
2. G. F. Velardez, S. Alavi, and D. L. Thompson, J. Chem. Phys. 120, 9151 (2004).
3. G. F. Velardez, S. Alavi, and D. L. Thompson, J. Chem. Phys. 119, 6698 (2003).
4. P. M. Agrawal, B. M. Rice, and D. L. Thompson, J. Chem. Phys. 118, 9680 (2003).
5. S. Alavi and D. L. Thompson, J. Phys. Chem. B 109, 18127 (2005).
6. P. M. Agrawal, B. M. Rice, L. Zheng, G. F. Velardez, and D. L. Thompson, J. Phys. Chem. B 110, 5721 (2006).
7. P. M. Agrawal, B. M. Rice, and D. L. Thompson, J. Chem. Phys. 119, 9617 (2003).
8. L. Zheng, S. N. Luo, and D. L. Thompson, J. Chem. Phys. 124, 154504 (2006).
9. L. Zheng and D. L. Thompson, J. Phys. Chem. B 110, 16082 (2006).
10. For a discussion of the literature and the results of a very thorough theoretical study of the conformers of RDX, see B. M. Rice and C. F. Chabalowski, J. Phys. Chem. A 101, 8720 (1997).
11. C. S. Choi and E. Prince, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B28, 2857 (1972).
12. W. C. McMrone, Anal. Chem. 22, 954 (1950).
13. R. J. Karpowicz and T. B. Brill, J. Phys. Chem. 88, 348 (1984).
14. B. Olinger, B. Roof, and H. Cady, Symposium International Sur le Comportement Des Milieux Denses Sous Hautes Pressions Dynamiques, Paris, France, 1978 (unpublished), p. 3.
15. N. Q. Vu and J. C. Baldwin, 1987 JANNAF Propulsion Meeting, 1987 (unpublished), CPIA Publication No. 480, Vol. VI, p. 117.
16. B. J. Baer, J. Oxley, and M. Nicol, High Press, Res. 2, 99 (1990).
17. R. J. Karpowicz, S. T. Sergio, and T. B. Brill, Ind. Eng. Chem. Prod. Res. Dev. 22, 363 (1983).
18. B. J. Siwick, J. R. Dwyer, R. E. Jordan, and R. J. Dwayne Miller, Science 302, 1382 (2003).
19. S. N. Luo and T. J. Ahrens, Appl. Phys. Lett. 82, 1836 (2003).
20. K. Sokolowski-Tinten, C. Blome, J. Blums et al., Nature (London) 422, 287 (2003).
21. Y. Yang, S. Wang, Z. Sun, and D. D. Dlott, J. Appl. Phys. 95, 3667 (2004).
22. S. N. Luo and T. J. Ahrens, Phys. Earth Planet. Inter. 143-144, 369 (2004).
23. G. D. Smith and R. K. Bharadwaj, J. Phys. Chem. B 103, 3570 (1999).
24. G. D. Smith, R. K. Bharadwaj, D. Bedrov, and C. Ayyagari, J. Phys. Chem. B 103, 705 (1999).
25. D. Bedrov, C. Ayyagari, G. D. Smith, T. D. Sewell, R. Menikoff, and J. M. Zaug, J. Comput.-Aided Mater. Des. 8, 77 (2001).
26. T. D. Sewell, R. Menikoff, D. Bedrov, and G. D. Smith, J. Chem. Phys. 119, 7417 (2003).
27. D. Bedrov, G. D. Smith, and T. D. Sewell, J. Chem. Phys. 112, 7203 (2000).
28. D. Bedrov, G. D. Smith, and T. D. Sewell, Chem. Phys. Lett. 324, 64 (2000).
29. D. C. Sorescu, B. M. Rice, and D. L. Thompson, J. Phys. Chem. B 101, 798 (1997).
30. T. R. Forester and W. Smith, DLPOLY 2.14, CCLRC, Daresbury Laboratory, Cheshire, UK, 1995.
31. S. Nosé, J. Chem. Phys. 81, 511 (1984).
32. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
33. S. Melchionna, G. Ciccotti, and B. L. Holian, Mol. Phys. 78, 533 (1993).
34. U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, J. Chem. Phys. 103, 8577 (1995).
35. F. Birch, Phys. Rev. 71, 809 (1947).
36. R. B. Schwarz, D. E. Hooks, J. J. Dick, J. I. Archuleta, and A. R. Martinez, J. Appl. Phys. 98, 056106 (2005).
37. S. Haussühl, Z. Kristallogr. 216, 339 (2001).
38. J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, and D. A. Case, J. Comput. Chem. 25, 1157 (2004).
39. P. M. Agrawal, B. M. Rice, L. Zhang, and D. L. Thompson, J. Phys. Chem. B (submitted).