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• W2267803704 endingPage "046501" @default.
• W2267803704 startingPage "046501" @default.
• W2267803704 abstract "To probe the behavior of hydrogen bonds in solid energetic materials, we conduct ReaxFF and SCC–DFTB molecular dynamics simulations of crystalline TATB, RDX, and DATB. By comparing the intra- and inter-molecular hydrogen bonding rates, we find that the crystal structures are stabilized by inter-molecular hydrogen bond networks. Under high-pressure, the inter- and intra-molecular hydrogen bonds in solid TATB and DATB are nearly equivalent. The hydrogen bonds in solid TATB and DATB are much shorter than in solid RDX, which suggests strong hydrogen bond interactions existing in these energetic materials. Stretching of the C–H bond is observed in solid RDX, which may lead to further decomposition and even detonation." @default.
• W2267803704 created "2016-06-24" @default.
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• W2267803704 date "2014-04-01" @default.
• W2267803704 modified "2023-09-23" @default.
• W2267803704 title "Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures" @default.
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• W2267803704 doi "https://doi.org/10.1088/1674-1056/23/4/046501" @default.
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