Stress-induced activation of decomposition of organic explosives: A simple way to understand

Journal of Molecular Modeling

Volumn 19, Issue 1, 2013, Pages 477-483

  Zhang, Chaoyang ^a  

^a RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

Decomposition of explosives; Loading condition; Stress induced activation

Indexed keywords

CARBON; DIMER; EXPLOSIVE; MONOMER; NITROGEN; NITROMETHANE;

ARTICLE; BIOMECHANICS; CHEMICAL STRESS; COMPRESSION; CORRELATION ANALYSIS; CRYSTAL STRUCTURE; DECOMPOSITION; DISSOCIATION; GAS; MOLECULAR INTERACTION; PRIORITY JOURNAL; SENSITIVITY ANALYSIS; SHEAR STRESS; TENSION;

EID: 84872288512     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1575-0     Document Type: Article

References (35)

1. Politzer P, Murray J (eds) (2003) Energetic materials, part 2, Ch 1, detonation, combustion. Elsevier, Amsterdam
2. Xiao H (ed) (1994) Molecular orbital theory of nitro-compound. Publishing House of Defense Industry, Peking, in Chinese
3. Delpuech A, Cherville J (1976) Proc symp chemical problems connected with the stability of explosives. Molle, Sweden, 31 May-2 June
4. Kamlet MJ, Adolph HG (1979) The relationship of impact sensitivity with structure of organic high explosives. II. Polynitroaromatic explosives. Prop Explos Pyrotech 4:30-34
5. 2 scission in some nitroaromatic molecules. J Mol Struct (THEOCHEM) 583:69-72
6. Li J (2010) Relationships for the impact sensitivities of energetic C-nitro compounds based on bond dissociation energy. J Phys Chem B 114:2198-2202
7. Zhang C, Shu Y, Huang Y, Zhao X, Dong H (2005) Investigation of correlation between impact sensitivities and nitro group charges in nitro compounds. J Phys Chem B 109:8978-8982
8. Zhang C (2009) Review of the establishment of nitro group charge method and its applications. J Hazard Mater 161:21-28
9. Rice BM, Hare JJ (2002) A quantum mechanical investigation of the relation between impact sensitivity and the charge distribution in energetic molecules. J Phys Chem A 106:1770-1783
10. Murray J, Lane P, Politzer P (1998) Effects of strongly electron-attracting components on molecular surface electrostatic potentials: application to predicting impact sensitivities of energetic molecules. Mol Phys 93:187-194
11. Zeman S (ed) (2003) A study of chemical micromechanism of the organic polynitro compounds initiation. Energetic materials, part 2. Elsevier BV, Amsterdam, 13:25 - 52
12. Zhang C (2006) Investigation on the correlation between the interaction energies of all substituted groups and the molecular stabilities of nitro compounds. J Phys Chem A 110:14029-14035
13. Liu W, Zybin SV, Dasgupta S, Klapotke TM, Goddard WA (2009) Explanation of the colossal detonation sensitivity of silicon Pentaerythritol tetranitrate (Si-PETN) explosive. J Am Chem Soc 131:7490-7491
14. Sharma JB, Beard C, Chaykovsky M (1991) Correlation of impact sensitivity with electronic levels and structure of molecules. J Phys Chem 95:1209-1213
15. Zhu W, Xiao J, Ji G, Zhao F, Xiao H (2007) First-principles study of the four polymorphs of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine. J Phys Chem B 111:12715-12722
16. Reed EJ, Joannopoulos JD, Fried LE (2000) Electronic excitations in shocked nitromethane. Phys Rev B 62:16500-16509
17. Kuklja MM, Rashkeev SN (2007) Shear-strain-induced chemical reactivity of layered molecular crystals. Appl Phys Lett 90:151913-151916
18. Kuklja MM, Rashkeev SN (2007) Shear-strain-induced structural and electronic modifications of the molecular crystal 1,1-diamino-2,2- dinitroethylene: slip-plane flow and band gap relaxation. Phys Rev B 75:104111-104121
19. Zhang C (2007) Computational investigation on the desensitizing mechanism of graphite in explosives versus mechanical stimuli: compression and glide. J Phys Chem B 111:6208-6213
20. Zhang C (2007) Investigation of the slide of the single layer of the 1,3,5-triamino-2,4,6- trinitrobenzene crystal: sliding potential and orientation. J Phys Chem B 111:14295-14298
21. Zhang C, Wang X, Huang H (2008) π-stacked interactions in explosive crystals: buffers against external mechanical stimuli. J Am Chem Soc 130:8359-8365
22. Zhang C (2010) Understanding the desensitizing mechanism of olefin in explosives versus external mechanical stimuli. J Phys Chem C 114:5068-5072
23. Manaa MR, Reed EJ, Fried LE, Goldman N, Galli G, Gygi F (2004) Early chemistry in hot and dense nitromethane: molecular dynamics simulations. J Chem Phys 120:10146-10154
24. Nomura K, Kalia RK, Nakano A, Vashishta P, van Duin ACT, Goddard WA (2007) Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation. Phys Rev Lett 90:148303-148307
25. Manaa MR, Reed EJ, Fried LE, Goldman N (2009) Nitrogen-rich heterocycles as reactivity retardants in shocked insensitive explosives. J Am Chem Soc 131:5483-5487
26. Zhang S, Truong TN (2001) Branching ratio and pressure dependent rate constants of multichannel unimolecular decomposition of Gas-phase α-HMX: an ab initio dynamics study. J Phys Chem A 105:2427-2434
27. Zeman S, Atalar T, Friedl Z, Ju XH (2009) Accounts of the new aspects of nitromethane initiation reactivity. Centr Europ J Energ Mater 6:119-119
28. 2 unimolecular decomposition potential energy surface. J Phys Chem A 106:7294-7303
29. Brill TB, James KJ (1993) Kinetics and mechanisms of thermal decomposition of nitroaromatic explosives. Chem Rev 93:2667-2692
30. Zhang C, Wang X, Zhou M (2011) Isomers and isomerization reactions of four nitro derivatives of methane. J Comput Chem 32:1760-1768
31. Delley B (1990) An all-electron numerical method for solving the local density functional for polyatomic molecules. J Chem Phys 92:508-517
32. Delley B (2000) From molecules to solids with the DMol3 approach. J Chem Phys 113:7756-7764
33. Material Studio 5.5 (2010) Acceryls Inc, San Diego
34. Kohno Y, Ueda K, Imamura A (1996) Molecular dynamics simulations of initial decomposition process on the unique N - N bond in nitramines in the crystalline state. J Phys Chem 100:4701-4712
35. Pospíšil M, Vávra P, Concha MC, Murray JS, Politzer P (2011) Sensitivity and the available free space per molecule in the unit cell. J Mol Model 17:2569-2574