Decomposition mechanisms of energetic materials

Lawrence Livermore National Laboratory, Energetic Materials Center P.O. Box 808, L-282, Livermore, California 94551 

Chemical decomposition models are critical ingredients in order to predict, among others, the measured times to explosion and the conditions for ignition of hot spots.[12] While decomposition mechanisms could be proposed based on 

Simulations of band-gap properties of imperfect energetic molecular solids, such as the cyclotrimethylene trinitramine (RDX) And pentaetythritol tetranitrate (PETN) crystals with vacancies and dislocations, have been attempted recently by Kuklja and Kunz. [27-31] Their results have indicated that compression of the RDX crystal in the presence of single [28-30] and dimmer 

Conclusive experimental evidence is still lacking in support of any of the models. The complexity of the process under shock or impact for solid materials is at best a multiscale event in time and space. Current atomistic computational studies, first principle approaches, are thus limited by the size of the system of interest, and/or by the duration of the process. These limitations usually restrict the investigation to individual effects, such as pressure, shear, and vacancies. 

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ManaaMR (2003) Initiation and decomposition mechanism of energetic materials. In Politzer P, Murray J (eds) Theoretical and computational chemistry, Vol. 13, Energetic materials. Part 2, Detonation, combustion. Elsevier, Amsterdam, p 71 Goto N, Yamawaki H, Tonokura K, Wakabayashi K, Yoshida M, Koshi M (2004) Mat Sci Forum, Vols. 465-466. Trans Tech Publ, Switzerland, p 189 Rice BM, Hare J, Pai SV, Mattson W, Krasko G, Trevino SF, Sorescu DC, Thompson DL (2001) Khim Fiz 20(5) 9... 

Melius, C.F. (1987) Molecular Decomposition Mechanisms of Energetic Materials Journal de Physique 48, C4-341-352. 

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