MD Simulation of the Crystal Morphology of  β-HMX Affected by NTOFOX-7 and RDX

Abstract

Abstract: The crystal growth morphology of β-HMX was simulated using a molecular dynamics (MD) method and Material Studio software. A double-layer structure model was used to simulate the effect of insensitive energetic compounds NTO, FOX-7 and RDX on β-HMX crystal morphology, as well as their coating role on β-HMX crystal. The results show that three types of molecules can be attached to the grown crystal face of β-HMX, of which FOX-7 can be evenly attached to the β-HMX crystal face, expecting to achieve high energy-insensitive coating, but having a little influence on β-HMX crystal morphology. NTO and RDX molecules have different bonding energy on each β-HMX crystal face, so they can control the HMX crystal morphology to some extent, of which, RDX can make β-HMX tend to spherical crystal morphology.

Key words: physicochemistry, β-HMX, molecule dynamics simulation, binding energy, coating

CLC Number:

HUANG Can-can, LI Li-jie, CHEN Shu-sen, JIN Shao-hua, YUAN Liu, CHEN Teng-xiao. MD Simulation of the Crystal Morphology of β-HMX Affected by NTOFOX-7 and RDX[J]. Acta Armamentarii, 2010, 31(10): 1322-1326.

References

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MD Simulation of the Crystal Morphology of β-HMX Affected by NTOFOX-7 and RDX

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