Ultrafast detonation of hydrazoic acid (HN 3)

Physical Review Letters

Volumn 109, Issue 3, 2012, Pages

  Reed, Evan J ^a   Rodriguez, Alejandro W ^b,d   Manaa, M Riad ^c   Fried, Laurence E ^c   Tarver, Craig M ^c  

^a Stanford University   (United States)

^b MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^c LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^d HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC SIMULATIONS; CARBON-CONTAINING MATERIALS; CHEMICAL EVOLUTION; FAST TRANSFORMATION; HYDRAZOIC ACID; ORDERS OF MAGNITUDE; SECONDARY EXPLOSIVE; SHORT TIME SCALE; TIME-SCALES; ULTRA-FAST;

DETONATION;

TIME MEASUREMENT;

EID: 84863921259     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.109.038301     Document Type: Article

References (37)

1. A. Strachan, A.C.T. van Duin, D. Chakraborty, S. Dasgupta, and W.A. Goddard, Phys. Rev. Lett. 91, 098301 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.91.098301
2. E.J. Reed, M.R. Manaa, L.E. Fried, K.R. Glaesemann, and J.D. Joannopoulos, Nature Phys. 4, 72 (2007). NPAHAX 1745-2473 10.1038/nphys806
3. M.R. Manaa, E.J. Reed, L.E. Fried, and N. Goldman, J. Am. Chem. Soc. 131, 5483 (2009). JACSAT 0002-7863 10.1021/ja808196e
4. D.W. Brenner, D.H. Robertson, M.L. Elert, and C.T. White, Phys. Rev. Lett. 70, 2174 (1993). PRLTAO 0031-9007 10.1103/PhysRevLett.70.2174
5. C.T. White, D.R. Swanson, and D.H. Robertson, in Chemical Dynamics in Extreme Environments, edited by, R.A. Dressler, (World Scientific, London, 2001), Vol. 11, Chap., p. 547.
6. J.J.C. Barrett, D.H. Robert, and C.T. White, Chem. Phys. Rep. JACPCM 1479-4810 18, 1969 (2000).
7. B.L. Evans, A.D. Yoffe, and P. Gray, Chem. Rev. 59, 515 (1959). CHREAY 0009-2665 10.1021/cr50028a001
8. B.P. Aduev, E.D. Aluker, G.M. Belokurov, Y.A. Zakharov, and A.G. Krechetov, Zh. Eksp. Teor. Fiz. 89, 906 (1999) ZETFA7 0044-4510
9. B.P. Aduev E.D. Aluker G.M. Belokurov Y.A. Zakharov A.G. Krechetov [JETP 89, 906 (1999)]. ZETFA7 1063-7761 10.1134/1.558931
10. P. Gray, Nature (London) 179, 576 (1957). NATUAS 0028-0836 10.1038/179576a0
11. M.R. Manaa and G.E. Overturf, in International Detonation Symposium Proceedings, http://www.intdetsymp.org/detsymp2010, (2010).
12. M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998) PRBMDO 0163-1829. 10.1103/PhysRevB.58.7260
13. M.R. Manaa, L.E. Fried, and E.J. Reed, J. Comput.-Aided Mater. Des. 10, 75 (2003). JCODES 0928-1045 10.1023/B:JCAD.0000036812.64349.15
14. D. Margetis, E. Kaxiras, M. Elstner, T. Frauenheim, and M.R. Manaa, J. Chem. Phys. 117, 788 (2002). JCPSA6 0021-9606 10.1063/1.1466830
15. B. Aradi, B. Hourahine, and T. Frauenheim, J. Phys. Chem. A 111, 5678 (2007). JPCAFH 1089-5639 10.1021/jp070186p (Pubitemid 47166771)
16. E.J. Reed, L.E. Fried, and J.D. Joannopoulos, Phys. Rev. Lett. 90, 235503 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.90.235503
17. E.J. Reed, L.E. Fried, M.R. Manaa, and J.D. Joannopoulos, A Multi-scale Approach to Molecular Dynamics Simulations of Shock Waves, in Chemistry at Extreme Conditions, edited by, M.R. Manaa, (Elsevier, New York, 2005), Chap., p. 297.
18. E.J. Reed, L.E. Fried, W.D. Henshaw, and C.M. Tarver, Phys. Rev. E 74, 056706 (2006). PLEEE8 1539-3755 10.1103/PhysRevE.74.056706 (Pubitemid 44800116)
19. E.J. Reed, A. Maiti, and L.E. Fried, Phys. Rev. E 81, 016607 (2010). PLEEE8 1539-3755 10.1103/PhysRevE.81.016607
20. E.J. Reed, J. Phys. Chem. C 116, 2205 (2012). 1932-7447 10.1021/jp206769c
21. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.109.038301 for additional computational details and method validation.
22. B.M. Rice, W. Mattson, J. Grosh, and S.F. Trevino, Phys. Rev. E 53, 611 (1996). PLEEE8 1063-651X 10.1103/PhysRevE.53.611
23. R.K. Kurbangalina and E.A. Patskov, Zh. Prikl. Mekh. Tekh. Fiz. 4, (1970) ZPMFAF 0044-4626
24. G.S. Yakovleva and R.K. Kurbangalina, Fiz. Goreniya Vzryva 12, 774 (1976). FGVZA7 0430-6228
25. G.S. Yakovleva R.K. Kurbangalina [Combust. Explos. Shock Waves CESWA4 0010-5082 12, 692 (1976)]. 10.1007/BF00743179
26. J.A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987). JCPSA6 0021-9606 10.1063/1.453520
27. K.T. Gahagan, D.S. Moore, D.J. Funk, R.L. Rabie, S.J. Buelow, and J.W. Nicholson, Phys. Rev. Lett. 85, 3205 (2000). PRLTAO 0031-9007 10.1103/PhysRevLett.85.3205
28. D.D. Dlott, Acc. Chem. Res. 33, 37 (2000). ACHRE4 0001-4842 10.1021/ar970260u
29. R. Engelke, S.A. Sheffield, H.L. Stacy, and J.P. Quintana, Phys. Fluids 17, 096102 (2005). PHFLE6 1070-6631 10.1063/1.2033568 (Pubitemid 41487713)
30. H. Eyring, Science 199, 740 (1978). SCIEAS 0036-8075 10.1126/science.199. 4330.740
31. D.D. Dlott and M.D. Fayer, J. Chem. Phys. 92, 3798 (1990). JCPSA6 0021-9606 10.1063/1.457838
32. A. Tokmakoff, M.D. Fayer, and D.D. Dlott, J. Phys. Chem. 97, 1901 (1993). JPCHAX 0022-3654 10.1021/j100111a031
33. S. Shigeto, Y. Pang, Y. Fang, and D.D. Dlott, J. Phys. Chem. B 112, 232 (2008). JPCBFK 1520-6106 10.1021/jp074082q (Pubitemid 351184596)
34. J.R. Ray and H.W. Graben, Phys. Rev. A 34, 2517 (1986). PLRAAN 0556-2791 10.1103/PhysRevA.34.2517
35. F.P. Bowden and A.D. Yofee, Initiation and Growth of Explosion in Liquids and Solids (Cambridge University Press, Cambridge, 1952).
36. M.I. Eremets, A.G. Gavriliuk, I.A. Trojan, D.A. Dzivenko, and R. Boehler, Nature Mater. 3, 558 (2004). NMAACR 1476-1122 10.1038/nmat1146
37. K.O. Christe, Propellants Explos. Pyrotech. 32, 194 (2007). PEPYD5 0721-3115 10.1002/prep.200700020 (Pubitemid 47167533)