Ab initiò and molecular dynamics studies of crystalline TNAD (trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin)

Journal of Physical Chemistry B

Volumn 110, Issue 22, 2006, Pages 10651-10661

  Qiu, Ling ^a   Xiao, He Ming ^a   Zhu, Wei Hua ^a   Xiao, Ji Jun ^a   Zhu, Wei ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; COMPUTER SIMULATION; CRYSTAL STRUCTURE; CRYSTALS; DATA REDUCTION; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HYDROSTATIC PRESSING; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; THERMAL EXPANSION;

AB INITIO GRAVE; ANISOTROPIC BEHAVIOR; CHARGE DISTRIBUTIONS; ELECTRONIC BANDS;

CRYSTALLINE MATERIALS;

EID: 33745474553     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061707w     Document Type: Article

References (63)

1. Borman, S. Chem. Eng. News 1994, 72, 18.
2. Olah, G. A.; Squire, D. R. Chemistry of energetic materials; Academic Press: San Diego, 1991.
3. Xiao, H. M. Structures and properties of energetic compounds; National Defence Industry Press: Beijing, 2004.
4. Kamlet, M. J.; Jacobs, S. J. J. Chem. Phys. 1968, 48, 23.
5. Wilier, 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. C 1990, 46, 1029.
10. (b) Lowe-Ma, C. K.; Willer, 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. Energetic Materials 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. Bardo, R. D. Shock waves in condensed matter; Gupta, Y. M., Ed.; Plenum Press: New York, 1985.
20. Coffey, S. F. Phys. Rev. B 1981, 24, 6984.
21. Gilman, J. J. Philos. Mag. B 1993, 78, 207.
22. Sorescu, D. C.; Rice, B. M.; Thompson, D. L. J. Phys. Chem. B 1999, 103, 6783.
23. Sorescu, D. C.; Thompson, D. L. J. Phys. Chem. A 2001, 105, 720.
24. Sorescu, D. C.; Thompson, D. L. J. Phys. Chem. A 2001, 105, 7413.
25. Wu, C. J.; Yang, L. H.; Fried, L. E. Phys. Rev. B 2003, 67, 235101.
26. Yang, X. Z. Molecular Simulation and Macromolecule Material; Science Press: Beijing, 2002.
27. Thomas, D. S.; Ralph, M.; Dmitry, B.; Grant, D. S. J. Chem. Phys. 2003, 119, 7417.
28. Gee, R. H.; Roszak, S.; Balasubramanian, K.; Fried, L. E. J. Chem. Phys. 2004, 120, 7059.
29. (a) Sorescu, D. C.; Boatz, J. A.; Thompson, D. L. J. Phys. Chem. A 2001, 105, 5010.
30. (b) Sorescu, D. C.; Thompson, D. L. J. Phys. Chem. B 1999, 103, 6774.
31. (c) Velardez, G. F.; Alavi, S.; Thompsona, D. L. J. Chem. Phys. 2003, 119, 6698.
32. (a) Li, J. S.; Xiao, H. M.; Dong, H. S. Explos. Impulsion 2000, 20, 221.
33. (b) Xiao, H. M.; Li, J. S.; Dong, H. S. J. Phys. Org. Chem. 2001, 14, 644.
34. (c) Xiao, J. J.; Fang, G. Y.; Ji, G. F.; Xiao, H. M. Chin. Sci. Bull. 2005, 50, 21.
35. (d) Xiao, J. J.; Huang, Y. C.; Hu, Y. J.; Xiao, H. M. Sci. China B 2005, 48, 21.
36. (e) Huang, Y. C.; Hu, Y. J.; Xiao, J. J. Chin. J. Phys. Chem. 2005, 21, 425.
37. (f) Ma, X. F.; Xiao, J. J.; Yin, K. L.; Xiao, H. M. Chin. J. Chem. Phys. 2005, 18, 55.
38. (g) Xiao, J. J.; Gu, C. G.; Fang, G. Y.; Xiao, H. M. Acta Chim. Sin. 2005, 63, 439.
39. (h) Xiao, J. J.; Hu, Y. J.; Huang, Y. C.; Xiao, H. M. Sci. China B 2005, 47, 504.
40. Sun, H. J. Phys. Chem. B 1998, 102, 7338.
41. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Rev. Modern Phys. 1992, 64, 1045.
42. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
43. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169.
44. Fischer, T. H.; Almlof, J. J. Phys. Chem. 1992, 96, 9768.
45. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566.
46. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
47. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
48. Materials Studio 3.0; Accelrys Inc.: San Diego, CA, 2004.
49. Andersen, H. C. J. Chem. Phys. 1980, 72, 2384.
50. Parrinello, M.; Rahman, A. J. Chem. Phys. 1982, 76, 2662.
51. Allen, M. P.; Tindesley, D. J. Computer Simulation of Liquids; Oxford University Press: New York, 1989.
52. Fiorentini, V. Phys. Rev. B 1992, 46, 2086.
53. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.
54. (a) Harris, N. J.; Lammertsma, K. J. Phys. Chem. A 1997, 101, 1370.
55. (b) Oxley, J. C.; Kooh, A. B.; Szekeres, R.; Zheng, W. J. Phys. Chem. 1994, 98, 7004.
56. (c) Oxley, J. C.; Hiskey, M.; Naud, D.; Szekeres, R. J. Phys. Chem. 1992, 96, 2505.
57. (d) Capellos, C.; Papagiannakopoulos, P.; Liang, Y. L. Chem. Phys. Lett. 1989, 164, 533.
58. (e) Zuckermann, H.; Greenblatt, G. D.; Haas, Y. J. Phys. Chem. 1987, 91, 5159.
59. Weiner, J. H. Statistical Mechanics of Elasticity; John Wiley: New York, 1983.
60. Sun, G. X. Polymer Blended Explosives; Defense Industry Press: Beijing, 1984.
61. 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.
62. Hoffman, D. M.; Caly, L. E. Polym. Eng. Sci. 1986, 26, 1489.
63. Sun, Y. B.; Hui, J. M.; Cao, X. M. Military Use Blended Explosives; Weapon Industry Press: Beijing, 1995.