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• W2079695129 abstract "We present simulations of a model molecular solid of nitrogen cubane subject to thermal agitation and mechanical shock. A new approach, a reactive state summation potential, has been used to model nitrogen cubane dissociation. At elevated temperatures, the system decomposes to N(2) mixed with a small amount of oligomeric nitrogen. When subject to shock loading the system detonates above some critical threshold after which a shock front is self-sustained by the energy release from chemical reactions at a constant intrinsic speed. This is the first example of a fully three-dimensional atomic simulation of a chemically-sustained detonation. The spatial confinement of the shock front results in longer chain intermediates than in the case of thermal decomposition, suggesting that shock intermediates can be structurally very different from the same material subject to comparable temperatures and pressures." @default.
• W2079695129 created "2016-06-24" @default.
• W2079695129 creator A5028130589 @default.
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• W2079695129 date "2007-10-02" @default.
• W2079695129 modified "2023-09-27" @default.
• W2079695129 title "Simulated thermal decomposition and detonation of nitrogen cubane by molecular dynamics" @default.
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• W2079695129 doi "https://doi.org/10.1063/1.2779877" @default.
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