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首页> 外文期刊>Chinese science bulletin >Simulation investigations in the binding energy and mechanical properties of HMX-based polymer-bonded explosives
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Simulation investigations in the binding energy and mechanical properties of HMX-based polymer-bonded explosives

机译：基于HMX的聚合物粘结炸药的结合能和力学性能的模拟研究

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摘要

The molecular simulations of the well-known high explosive beta-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 beta-HMX molecule and the polymer molecule whose chain dimension was about the same as beta-HMX's, was fully optimized by AMI 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 COMPASS force field were performed for P-HMX crystal and the PBXs involving beta-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 beta-HMX can be effectively improved by blending with fluorine containing polymers in small amounts.
机译：结合量子力学，分子力学和分子动力学方法，对著名的高爆炸性β-HMX（环四亚甲基四硝胺）及其含氟聚合物键合炸药（PBXs）进行了分子模拟。通过使用COMPASS和PCFF力场的AMI和PM3半经验分子轨道和分子力学方法，完全优化了包含β-HMX分子和链尺寸与β-HMX相同的聚合物分子的原子簇模型。然后发现计算出的结合能彼此线性相关。使用COMPASS力场对P-HMX晶体和涉及β-HMX和一系列含氟聚合物的PBX进行了分子动力学模拟。计算了它们的弹性系数，模量和泊松比。发现通过与少量含氟聚合物共混可以有效地改善β-HMX的机械性能。

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