Initial chemical events in shocked octahydro-1,3,5,7-tetranitro-1,3,5,7- tetrazocine: A new initiation decomposition mechanism

Journal of Chemical Physics

Volumn 136, Issue 4, 2012, Pages

  Zhu, Weihua ^a   Huang, Hui ^b   Huang, Hengjian ^b   Xiao, Heming ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; ATOMISTIC LEVELS; BOND-BREAKING; CHEMICAL EVENTS; CHEMICAL PROCESS; DECOMPOSITION MECHANISM; DECOMPOSITION REACTION; METALLIC STATE; MULTISCALES; NEW MECHANISMS; RING OPENING; SHOCK COMPRESSIONS; SHOCK-WAVE LOADING;

CHEMICAL ENGINEERING; HMX; MOLECULAR DYNAMICS; SEMICONDUCTOR INSULATOR BOUNDARIES;

DECOMPOSITION;

EID: 84861510042     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3679384     Document Type: Article

References (14)

1. F. Gygi and G. Galli, Phys. Rev. B 65, 220102(R) (2002). 10.1103/PhysRevB.65.220102
2. E. J. Reed, M. R. Manaa, L. E. Fried, K. R. Glaesemann, and J. D. Joannopoulos, Nat. Phys. 4, 72 (2008). 10.1038/nphys806
3. C. J. Mundy, A. Curioni, N. Goldman, I.-F. Kuo, E. Reed, L. E. Fried, and M. Ianuzzi, J. Chem. Phys. 128, 184701 (2008). 10.1063/1.2913201
4. M. R. Manaa, E. J. Reed, L. E. Fried, and N. Goldman, J. Am. Chem. Soc. 131, 5483 (2009). 10.1021/ja808196e
5. N. Goldman, E. J. Reed, I.-F. William Kuo, L. E. Fried, C. J. Mundy, and A. Curioni, J. Chem. Phys. 130, 124517 (2009). 10.1063/1.3089426
6. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). 10.1103/PhysRevLett.55.2471
7. CPMD code, Version 3.11.1, Copyright IBM Corp 1990-2006, Copyright MPI für Festkörperforschung, Stuttgart, 1997-2001.
8. E. J. Reed, L. E. Fried, and J. D. Joannopoulos, Phys. Rev. Lett. 90, 235503 (2003). 10.1103/PhysRevLett.90.235503
9. E. J. Reed, L. E. Fried, W. D. Henshaw, and C. M. Tarver, Phys. Rev. E 74, 056706 (2006). 10.1103/PhysRevE.74.056706
10. K. Kadau, T. C. Germann, P. S. Lomdhal, and B. L. Holian, Science 296, 1681 (2002). 10.1126/science.1070375
11. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
12. N. Troullier, and J. L. Martins, Phys. Rev. B 43, 1993 (1991). 10.1103/PhysRevB.43.1993
13. R. Engelke, S. A. Sheffield, H. L. Stacy, and J. P. Quintana, Phys. Fluids 17, 096102 (2005). 10.1063/1.2033568
14. C. S. Choi and H. P. Boutin, Acta Crystallogr., Sect. B: Struct. Sci. 26, 1235 (1970). 10.1107/S0567740870003941