Simulation investigations in the binding energy and mechanical properties of HMX-based polymer-bonded explosives |
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Authors: | Email author" target="_blank">Jijun?XiaoEmail author Guoyong?Fang Guangfu?Ji Heming?Xiao |
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Institution: | (1) Chemistry Department, Nanjing University of Science and Technology, 210094 Nanjing, China;(2) Chemistry and Material Science Institute, Wenzhou Normal Institute, 325027 Wenzhou, China;(3) Laboratory of Shock Wave and Detonation Physics, IFP, CAPE, 621900 Mianyang, China |
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Abstract: | The molecular simulations of the well-known high explosive β-HMX (cyclotetramethylene tetranitramine) and its fluorine containing
polymer-bonded explosives (PBXs) were carried out with the combination method of quantum mechanics, molecular mechanics and
molecular dynamics. The atomic cluster model, containing the β-HMX molecule and the polymer molecule whose chain dimension
was about the same as β-HMX’s, was fully optimized by AM1 and PM3 semi-empirical molecular orbital and molecular mechanical
methods using COMPASS and PCFF force field. Then the calculated binding energy is found to be linearly correlated to each
other. Molecular dynamics simulations using COM-PASS force field were performed for β-HMX crystal and the PBXs involving β-HMX
and a series of fluorine containing polymers. Their elastic coefficients, moduli and Poisson’s ratios were calculated. It
is found that the mechanical properties of β-HMX can be effectively improved by blending with fluorine containing polymers
in small amounts. |
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Keywords: | β -HMX (cyclotetramethylene tetranitramine) polymer-bonded explosive (PBX) binding energy mechanical properties molecular simulation |
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