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Quantum molecular dynamics

The physics of explosive chemistry

Ab initio computer simulations of a shocked cluster of nitromethane molecules provide a glimpse of the evolution of the molecular and electronic structure of an explosive undergoing detonation.

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Figure 1: Evidence for the occurrence of an insulator–metal transition during quantum molecular dynamics simulation of the detonation of nitromethane2.


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Seifert, G. The physics of explosive chemistry. Nature Phys 4, 12–13 (2008).

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