2012
DOI: 10.1002/prep.201100098
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Computer Simulation of Decomposition Mechanisms for CL‐20, Hydrazine, and Their Binary System

Abstract: An approach to simulate thermal destruction processes of energetic materials has been developed. It is based on the classification of structural features for nitro compounds and the experimental data regarding their decomposition mechanisms. This approach consists of the mathematical simulation of thermal decomposition mechanisms to predict the likely reactions that may occur during the destruction of organic compounds. On the basis of contemporary experimental data on the decomposition of energetic materials … Show more

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Cited by 4 publications
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“…For further investigation of the stability of nitrodiaziridines, we studied homolytic pathways of decomposition of compounds 1–8 . Taking into account the structures of nitrodiaziridines and aiming to simplify calculations, only homolytic cleavage of the C–NO 2 or N–NO 2 bond was considered as the first stage of decomposition (Scheme ).…”
Section: Results and Discussionmentioning
confidence: 99%
“…For further investigation of the stability of nitrodiaziridines, we studied homolytic pathways of decomposition of compounds 1–8 . Taking into account the structures of nitrodiaziridines and aiming to simplify calculations, only homolytic cleavage of the C–NO 2 or N–NO 2 bond was considered as the first stage of decomposition (Scheme ).…”
Section: Results and Discussionmentioning
confidence: 99%