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Impact sensitivity and moisture adsorption on the surface of CL-20/TNT cocrystal by molecular dynamics simulation

机译：通过分子动力学模拟将Cl-20 / Tnt CoCrystal表面的影响敏感性和水分吸附

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摘要

Water molecules in the air can be absorbed on the surface of the explosives in storage and transport process, which may lead to the transformation of sensitivity and storage safety. The interactions between cocrystal and water molecules are identified as a process of physical adsorption. To explore the effects of moisture sorption on the storage safety, this paper took the cocrystal composed of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and 2,4,6-trinitrotoluene (TNT) in a 1:1M ratio as the research object, and molecular dynamics simulation was conducted on the cocrystal for (0 0 1), (0 1 0), (1 0 0) crystal plane in COMPASS (condensed-phase optimized molecular potentials for atomistic simulation studies) force field. It turns out that there are hydrogen bonding interactions between the water molecules and the molecules in the cocrystal by analyzing the Radial distribution function diagrams. The length of trigger bond and the cohesive energy density of the cocrystal are adopted as theoretical criterion of sensitivity. The results indicate that it takes less energy for the N-N bonds to rupture and the explosives would have higher sensitivity when water molecules are absorbed on the surface.
机译：空气中的水分子可以在储存和运输过程中爆炸物的表面吸收，这可能导致灵敏度和储存安全的转化。将COCRYSTAL和水分子之间的相互作用鉴定为物理吸附过程。为了探讨水分吸附对储存安全的影响，本文采用了2,4,6,8,10,12-12-12-2,4,6,8,10,12-六己Sisowurtzitane（CL-20）组成的Cocrystal组成）和2,4,6-三硝基甲苯（TNT）在1：1M的比例中作为研究对象，并在COCrystal上进行（0 0 1），（0 1 0），（1 0 0）进行分子动力学模拟罗布林中的水晶平面（凝聚相优化的原子模拟研究的分子潜力）力场。事实证明，通过分析径向分布函数图，水分子和COCrystal中的分子之间存在氢键相互作用。采用触发键的长度和COCrystal的粘性能量密度作为敏感性的理论标准。结果表明，当水分子在表面上吸收时，爆裂粘合的粘结性较少的能量较少，爆炸物会具有更高的敏感性。

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