Science and Technology of Energetic Materials

Vol.63, No.3 (2002)

Research paper

Molecular dynamics simulation of the shock initiation processes in energetic materials(*in Japanese)
Yasuharu Kikuchi and Mitsuo Koshi


Molecular dynamic simulations have used to investigate shock initiation in energetic materials. Shock to detonation transition (SDT) is induced by a simple exothermic bimolecular reaction. It is confirmed that the shock - to - detonation transition (SDT) in high density fluids could be simulated by a conventional molecular dynamics simulations with relatively small number of sample particles (about 5000 particles). Temperature profiles of the detonation waves in solid crystals were found to be sensitive to the model for the chemical energy portioning to the translational energy (or lattice energy). Effects of the defect in crystal were also investigated. A void of atomic size could largely accrete the SDT. On the other hand, a defect caused by the potential anomaly is rather insensitive to SDT.

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