Molecular dynamics simulations of trans-1,4,5,8-tetranitro-1,4,5,8- tetraazadecalin-based polymer-bonded explosives

Journal of Physical Chemistry B

Volumn 111, Issue 7, 2007, Pages 1559-1566

  Qiu, Ling ^a   Zhu, Wei Hua ^a   Xiao, Ji Jun ^a   Zhu, Wei ^a   Xiao, He Ming ^a   Huang, Hui ^b   Li, Jin Shan ^b  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELASTIC CONSTANTS; ELASTIC MODULI; EXPLOSIVES; FLUORINE; POLYMERS;

DETONATION PERFORMANCES; MOLECULAR DYNAMICS SIMULATIONS;

MOLECULAR DYNAMICS;

EID: 33847737050     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp065430b     Document Type: Article

References (53)

1. Lee, K.-Y.; Chapman, L. B.; Coburn, M. D. J. Energ. Mater. 1987, 5, 27.
2. Lee, K.-Y.; Storm, C. B.; Hiskey, M. A.; Coburn, M. D. J. Energ. Mater. 1991, 9, 415.
3. Katrizky, A. R.; Cundy, D. J.; Chen, J. J. Energ. Mater. 1993, 11, 345.
4. Latypov, N. V.; Bergman, J.; Langlet, A.; Wellmar, U.; Bemm, U. Tetrahedron 1998, 54, 11525.
5. Willer, R. L. Propellants, Explos., Pyrotech. 1983, 8, 65.
6. (a) Brill, T. B.; Oyumi, Y. J. Phys. Chem. 1986, 90, 2679.
7. (b) Brill, T. B.; Oyumi, Y. J. Phys. Chem. 1986, 90, 6848.
8. (c) Oyumi, Y.; Brill, T. B. Combust. Flame 1987, 68, 209.
9. (a) Lowe-Ma, C. K. Acta. Crystallogr., Sect. C 1990, 46, 1029.
10. (b) Lowe-Ma, C. K.; Wilier, R. L. Private Communication, 1990.
11. Politzer, P.; Murray, J. S.; Lane, P.; Sjoberg, P.; Adolph, H. G. Chem. Phys. Lett. 1991, 181, 78.
12. Prabhakaran, K. V.; Bhide, N. M.; Kurian, E. M. Thermochim. Acta 1995, 249, 249.
13. (a) Zeman, S. Thermochim. Acta 1997, 302, 11.
14. (b) Zeman, V.; Koci, J.; Zeman, S. Energ. Mater. 1999, 7, 172.
15. (c) Zeman, S.; Koci, J. Energ. Mater. 2000, 8, 18.
16. Sorescu, D. C.; Rice, B. M.; Thompson, D. L. J. Phys. Chem. A 1998, 102, 8386.
17. Liu, M. H.; Chen, C.; Hong, Y. S. J. Mol. Struct. (THEOCHEM) 2004, 710, 207.
18. Qiu, L.; Xiao, H. M.; Ju, X. H.; Gong, X. D. Int. J. Quantum Chem. 2005, 105, 48.
19. Qiu, L.; Xiao, H. M.; Zhu, W. H.; Xiao, J. J.; Zhu, W. J. Phys. Chem. B 2006, 110, 10651.
20. Sun, G. X. Polymer Blended Explosives; Defense Industry Press: Beijing, 1984.
21. Dobratz, B. M.; Crawford, P. C. LLNL explosives handbook-properties of chemical explosives and explosive simulants; UCRL-52997, Lawrence Livermore National Laboratory: Livermore, CA, 1985.
22. Hoffman, D. M.; Caly, L. E. Polym. Eng. Sci. 1986, 26, 1489.
23. Sun, Y. B.; Hui, J. M.; Cao, X. M. Military Use Blended Explosives; Weapon Industry Press: Beijing, 1995.
24. Thomas, D. S.; Ralph, M.; Dmitry, B.; Grant, D. S. J. Chem. Phys. 2003, 119, 7417.
25. Gee, R. H.; Roszak, S.; Balasubramanian, K.; Fried, L. E. J. Chem. Phys. 2004, 120, 7059.
26. (a) Sorescu, D. C.; Thompson, D. L. J. Phys. Chem. A 2001, 105, 120.
27. (b) Sorescu, D. C.; Boatz, J. A.; Thompson, D. L. J. Phys. Chem. A 2001, 105, 5010.
28. (c) Sorescu, D. C.; Thompson, D. L. J. Phys. Chem. B 1999, 103, 6774.
29. (d) Velardez, G. F.; Alavi, S.; Thompsona, D. L. J. Chem. Phys. 2003, 119, 6698.
30. (a) Li, J. S.; Xiao, H. M.; Dong, H. S. Explos. Impulsion 2000, 20, 221.
31. (b) Xiao, H. M.; Li, J. S.; Dong, H. S. J. Phys. Org. Chem. 2001, 14, 644.
32. (c) Xiao, J. J.; Fang, G. Y.; Ji, G. F.; Xiao, H. M. Chin. Sci. Bull. 2005, 50, 21.
33. (d) Xiao, J. J.; Gu, C. G.; Fang, G. Y.; Zhu, W.; Xiao, H. M. Acta Chim. Sin. 2005, 63, 439.
34. (e) Xiao, J. J.; Huang, Y. C.; Hu, Y. J.; Xiao, H. M. Sci. China, Ser. B 2005, 48, 504.
35. (f) Huang, Y. C.; Hu, Y. J.; Xiao, J. J.; Yin, K. L.; Xiao, H. M. Chin. J. Phys. Chem. 2005, 21, 425.
36. (g) Ma, X. F.; Xiao, J. J.; Yin, K. L.; Xiao, H. M. Chin. J. Chem. Phys. 2005, 18, 55.
37. (h) Ma, X. F.; Xiao, J. J.; Huang, H.; Zhu, W.; Li, J. S.; Xiao, H. M. Acta Chim. Sin. 2005, 63, 2037.
38. (i) Xu, X. J.; Xiao, H. M.; Xiao, J. J.; Zhu, W.; Huang, H.; Li, J. S. J. Phys. Chem. B 2006, 110, 7203.
39. Sun, H. J. Phys. Chem. B 1998, 102, 7338.
40. Materials Studio 3.0.1; Accelrys Inc.: San Diego, CA, 2004.
41. Andersen, H. C. J. Chem. Phys. 1980, 72, 2384.
42. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: New York, 1989.
43. Sun, H.; Rigby, D. Spectrochim. Acta, Part A 1997, 53, 1301.
44. Rigby, D.; Sun, H.; Eichinger, B. E. Polym. Int. 1997, 44, 311.
45. Spyriouni, T.; Vergelati, C. Macromolecules 2001, 34, 5306.
46. Fundamentals of Crystallography; Giacovazzo, C., Ed.; Oxford University Press: New York, 1992.
47. Pertsin, A. J.; Kitaigorodsky, A. I. The Atom-Atom Potential Method, Applications to Organic Molecular Solids; Springer-Verlag: Berlin, 1987.
48. Weiner, J. H. Statistical Mechanics of Elasticity; John Wiley: New York, 1983.
49. Pugh, S. F. Philos. Mag. A. 1954, 45, 823.
50. Kamlet, M. J.; Jacobs, S. J. J. Chem. Phys. 1968, 48, 23.
51. Wu, X. J. Energ. Mater. 1985, 3, 263.
52. Meng, X. C.; Zhang, J. X. Introduction of Detonation Theory; Beijing Institute of Technology Press: Beijing, 1988.
53. Olah, G. A.; Squire, D. R. Chemistry of Energetic Materials; Academic Press: San Diego, CA, 1991.