六硝基六氮杂异伍兹烷转晶中的分子动力学模拟

Molecular Dynamic Simulation of the Crystallization of HNIW

利用六硝基六氮杂异伍兹烷(HNIW)晶体生长及添加剂附着晶面的模拟,来优选添加剂使转晶得到的ε型HNIW晶体形状更规则;构立了ε型HNIW晶胞模型,采用分子动力学方法模拟了晶体生长的外部形态。应用分子动力学计算,筛选到能修改ε-HNIW晶体生长外形的T1、T2和T3添加剂。在转晶实验中利用T1、T2和T3添加剂修改了ε-HNIW晶体的外形,与分子动力学模拟结果基本一致。结果表明,分子动力学模拟可预示添加剂对ε-HNIW晶体生长的影响。借助这种模拟,易选择添加剂,使ε-HNIW晶体具有更规则的形貌。

Through the simulation of the growth of ε-hexanitrohexaazaisowurtzitane （HNIW） crystal and the attachment of additive to certain crystal face, the specified additive by the simulation modifies the morphology of ε- HNIW into a more regular morphology. The morphology of ε-HNIW was simulated with molecular dynamic simulation using the constructed crystal cell. T1, T2 and T3 were selected as the additives to modify the morphologies of ε-HNIW crystal by the aid of the molecular dynamic simulation. In the recrystallization experiments, additives T1, T2 and T3 differently modified the morphologies of ε-HNIW crystal, which were consistent with the results predicted with molecular dynamic simulation. The results show that molecular dynamic simulation is available for the precdition of the influence of additive on the growth of ε-HNIW crystal and with the aid of the simulation, the additive that can modify the crystal into more regular morphology can easily be chosen.