表面吸附对JO-9159炸药感度影响的分子动力学模拟

摘要

为研究表面吸附对JO-9159炸药感度的影响，通过Materials Studio软件搭建JO-9159的无定形六组分模型，在COMPASS力场和NPT系综下，对其（001）、（010）和（100）3种晶面的表面吸附进行了周期性分子动力学模拟，基于平衡轨迹对JO-9159的感度进行了研究。结果表明：在295K温度下，吸附后其引发键N-NO2最大键长（Lmax）较吸附前增大，引发键连双原子作用能（EN-N）和内聚能密度（CED）较吸附前减小，表明吸附后体系感度增大；随着JO-9159炸药表面吸附气体分子数量的增加，Lmax递增，EN-N递减，CED呈减小趋势，都表明体系感度随着吸附分子数的增加而增大；在195～395K温度内，随着温度的升高，吸附后的JO-9159中N-NO2的Lmax递增，EN-N呈递减趋势，CED递减，与感度随温度升高而增大的实验事实相一致。%To explore effects of surface adsorption on sensitivity of JO-9159, the amorphous model of six components was constructed by Materials Studio software, periodic molecular dynamics simulation was conducted for (001), (010), (100) crystal planes of JO-9159 in COMPASS force field and NPT ensemble. Sensitivity of JO-9159 were researched based-on equilibrium trajectory of model. The results show that at the temperature of 295K , the maximum bond length (Lmax) of N-NO2 trigger bond increases, the interaction energy (EN-N) between two N atoms of the N-NO2 trigger bond and cohesive energy density (CED) decreases after adsorption, which indicate that JO-9159 becomes more sensitive after adsorption. With the number of gas molecules of adsorption on JO-9159 surface increases, theLmax increases, theEN-N decreases and CED shows a decreasing trend, three of which indicate that JO-9159 becomes more sensitive with the number of gas molecules of adsorption. In the temperature ranging from 195K to 395K, theLmax of N-NO2 trigger bond increases after adsorption,theEN-N shows a decreasing trend and CED decreases as increasing the temperature, which agree with the experimental fact that the sensitivity becomes higher as the temperature increasing.