Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials

International Journal of Quantum Chemistry

Volumn 109, Issue 7, 2009, Pages 1547-1552

  Zhang, Hong ^a   Cheung, Frankie ^b   Zhao, Feng ^c   Cheng, Xin Lu ^a  

^a SICHUAN UNIVERSITY   (China)

^b UNIVERSITY OF HONG KONG   (Hong Kong)

^c RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

Band gap; Bond dissociation energy; Impact sensitivity; Nitroaromatic explosives

Indexed keywords

AROMATIC RINGS; BAND GAP; BAND GAPS; BAND-GAP VALUES; BOND DISSOCIATION ENERGIES; BOND DISSOCIATION ENERGY; CRYSTAL STATE; DENSITY FUNCTIONAL THEORY METHODS; EXPLOSIVE MATERIALS; FIRST-PRINCIPLE; IMPACT SENSITIVITIES; IMPACT SENSITIVITY; NITRO-AROMATICS; NITROAROMATIC EXPLOSIVES; PICRIC ACID; RELATIVE IMPACT; RELATIVE SENSITIVITY;

AROMATIC COMPOUNDS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENERGY GAP; NITRATION;

EXPLOSIVES;

EID: 67649786870     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21990     Document Type: Article

References (55)

1. Kohler, J.; Meyer, R. Explosives; VCH: Weinheim, Germany, 1993.
2. Kamlet, M. J.; Adolph, H. G. J. Propellants Explos 1979, 4, 30.
3. Delpuech, A.; Cherville, J. Propellants Explos 1979, 4, 61.
4. Politzer, P.; Abrahmsen, L.; Sjoberg, P. J Am Chem Soc 1984, 106, 855.
5. Owens, F. J. J Mol Struct (Theochem) 1985, 121, 213.
6. Owens, F. J.; Jayasuriya, K.; Abrahmsen, L.; Politzer, P. Chem Phys Lett 1985, 116, 434.
7. Fukuyama, I.; Ogawa, T.; Miyake, A. Propellants Explos Pyrotech 1986, 11, 140.
8. Mullay, J. Propellants Explos Pyrotechn 1987, 12, 121.
9. Jain, S. R. Propellants Explos Pyrotechn 1987, 12, 188.
10. Murray, J. S.; Lane, P.; Politzer, P.; Bolduc, P. R. Chem Phys Lett 1990, 168, 135.
11. Fried, L. E.; Ruggiero, A. J. J Phys Chem 1994, 98, 9786.
12. Fan, J.; Xiao, H. J Mol Struct (Theochem) 1996, 365, 225.
13. Rice, B. M.; Sahu S.J.; Owens, F. J. J Mol Struct 2002, 583, 69.
14. Melius, C.F. In Chemistry and Physics of Energetic Materials; Bulusu, S. N., Ed.; Kluwer Academic Publishers: The Netherlands, 1990; p 21.
15. Davis, L. L.; Brower, K. R. In Shock Compression of Condensed Matter-1997 Book Series, AIP Conference Proceedings, 1998, Vol. 429, p 699.
16. Brill, T. B.; James, K. J.; Chawla, R.; Nicol, G.; Shukla A, Futrell, I. H. J Phys Chem 1993, 97, 8752.
17. Rice, B. M.; Hare J. J. J Phys Chem A 2002, 106, 1770.
18. Politzer, P.; Murray, J. S. J Mol Struct 1996, 376, 419.
19. Politzer, P.; Murray, J. S. Mol Phys 1995, 86, 251.
20. Murray, J. S.; Lane, P.; Politzer, P. Mol Phys 1995, 85, 1.
21. Politzer, P.; Murray, J. S., Eds. Energetic Materials, Part 2: Detonation, Combustion; Elsevier B.V.: Amsterdam, 2003.
22. Politzer, P.; Murray, J. S.; Grice, M. E.; DeSalvo, M. E.; Miller, E. Mol Phys 1997, 91, 923.
23. Murray, J. S.; Lane, P.; Politzer, P. Mol Phys 1998, 93, 187.
24. Murray, J. S.; Brinck, T.; Lane, P.; Paulsen, K.; Politzer, P. J Mol Struct (Theochem) 1994, 307, 55.
25. Wu, C. J.; Fried, L. E. In First Principles Study of Decompo- sition Energetics, Proceedings of the 11th International Symposium on Detonation, Snowmass, CO, 1998; p 490.
26. Fried, L. E.; Manaa, M. R.; Pagoria, P. F.; Simpson, R. L. Annu Rev Mater Res 2001, 31, 291.
27. Rogers, J. W., Jr.; Peebles, H. C.; Rye, R. R.; Houston, J. E.; Binkley, J. S. J Chem Phys 1984, 80, 4513.
28. Politzer, P.; Truhlar, D. G., Eds. Chemical Applications of Atomic and Molecular Electrostatic Potentials; Plenum Press. New York, 1981.
29. Politzer, P.; Alper, H. E. In Computational Chemistry: Reviews of Current Trends, Vol. 4; Leszczynski, J., Ed.; World Scientific Publishing Co.: Singapore, 1999; p 271.
30. Rice, B. M.; Pai, S. V.; Hare, J. Combust Flame 1999, 118, 445.
31. Rice, B. M.; Hare, J. Thermochim Acta 2002, 384, 377.
32. Mathieu, D.; Simonetti, P. Thermochim Acta 2002, 384, 369.
33. Zeman, S.; Krupka, M. Propellants Explos Pyrotech 2003, 28, 301.
34. Politzer, P.; Ma, Y. G.; Lane, P.; Concha, M. C. Int J Quantum Chem 2005, 105, 341.
35. Byrd, E. F. C.; Rice, B. M. J Phys Chem A 2006, 110, 1005.
36. Gilman, J. J. Philos Mag B 1993, 67, 207.
37. Kuklja, M. M.; Kunz, A. B. J Appl Phys 1999, 86, 4428.
38. Reed, E. J.; Joannopoulos, J. D.; Fried, L. J. Phys Rev B 2000, 62, 15666.
39. Wu, J. C.; Yang, L.; Fried, L. J. Phys Rev B 2003, 67, 235101.
40. Cady, H. H.; Larson, A. C. Acta Cryst 1965, 18, 485.
41. Holden, J. R. Acta Cryst 1967, 22, 545.
42. Burkardt, L. A.; Brydein J. H. Acta Cryst 1954, 7, 135.
43. Duesler, E. N.; Engelmann, J. H.; Curtin, D. Y.; Paul, I. C. Cryst Struct Commun 1978, 7, 449.
44. Artacho, E.; Gale, J. D.; Garcia, A.; Junquera, J.; Martin, R. M.; Ordejon, P.; Sanchez-Portal, D.; Soler, J. M. SIESTA 1.3 User's Guide; 2003. Available at www.uam.es/siesta.
45. Sanchez-Portal, D.; Ordejon, P.; Artacho, E.; Soler, J. M. Int J Quantum Chem 1997, 65, 453.
46. Hohenberg, P.; Kohn, W. Phys Rev B 1964,136, 864.
47. Kohn, W.; Sham, L. J. Phys Rev A 1965, 140, 1133.
48. Ceperley, D. M.; Alder, B. J. Phys Rev Lett 1980, 45, 566.
49. Trouiller, N.; Martins, J. L. Phys Rev B 1991, 43, 1993.
50. Kleinman, L.; Bylander, D. M. Phys Rev Lett 1982, 48, 1425.
51. Sankey, O. F.; Niklewski, D. J. Phys Rev B 1989, 40, 3979.
52. Monkhorst, H. J.; Pack, J. D. Phys Rev B 1976, 13, 5188.
53. Storm, C. B.; Stine, J. R.; Kramer, J. F. In Chemistry and Physics of Energetic Materials; Bulusu, S. N., Ed.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1990; p 605.
54. Wilson, W. S.; Bliss, D. E.; Christian, S. L.; Knight, D. J. Naval Weapons Center Technical Report NWC TP 7073; 1990.
55. Kakar, S.; Nelson, A. J.; Treusch, R.; Heske, C.; Buuren T.; Jimenz, I.; Pagoria, P.; Terminello, L. J. Phys Rev B 2000, 62, 15666.