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The Effects of Hydrogen Bonds to Solid State TATB, RDX and DATB under High Pressure |
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Abstract To probe the behavior of hydrogen bonds in solid energetic materials, we conducted ReaxFF and SCC-DFTB molecular dynamics simulations of crystalline TATB, RDX, and DATB. By comparing the intra- and intermolecular hydrogen bonding rate, we found that crystal structures are stabilized by the intermolecular hydrogen bond networks. Under high pressures, the inter- and intra-molecular hydrogen bonds in solid TATB and DATB are nearly equivalent. The length of hydrogen bonds in solid TATB and DATB are much shorter than in solid RDX, which indicate strong hydrogen bond interactions in these energetic materials. The stretching of C-H bond is obvious in solid RDX, which may lead further decomposition even detonation.
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Received: 24 March 2013
Published: 31 October 2013
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Corresponding Authors:
Feng GUO
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Cite this article:
The Effects of Hydrogen Bonds to Solid State TATB, RDX and DATB under High Pressure Chin. Phys. B 0
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