中文摘要：

用分子动力学（MD）模拟计算研究了在NPT系综和不同温度（195、245、295、345、395K）下高能量密度化合物ε-CL-20的（2×3×3）超晶胞及其沿（001）晶面的模型切割。结果表明，室温下所得晶胞参数与实验值一致。随着温度的升高，引发键（N-NO2）最大键长（Lmax）递增、引发键连双原子作用能（EN-N）和内聚能密度递减，与体系热和撞击感度随温度升高而增大的实验事实相一致，表明Lmax、EN-N和内聚能密度可作含能化合物热感度和撞击感度相对大小的理论判据。获得了5个温度下ε-CL-20的力学性能，从理论上揭示了其力学性能随温度的升高而递变的规律。

英文摘要：

Molecular dynamics （MD） simulation was applied to investigate the primary cell （2）〈 3）〈 3） and the model cutting along （001） crystalline surface of high energetic density compound ε-CL-20 at different temperatures（195, 245, 295, 345 and 395 K） in NPT ensemble. The results show that lattice parameters obtained at room temperature agree well with experimental data. With increasing the temperature, the maximum trigger bond （N-NO2 ） length （Lmax） increases, and the interaction energy （EN-N） between two N atoms in the trigger bond and cohesive energy density decreases. These results agree with the experimental fact that the thermal and impact sensitivities of the crystal increase as the temperature increases, showing that Lmax, EN-N and cohesive energy density can be used as theoretical criteria to evaluate and predict the relative degree of thermal and impact sensitivities for the energetic compound. The mechanical properties of e-CL-20 were obtained at five temperatures. The progressive change regu- larity of mechanical properties of e-CL-20 with increasing the temperature was theoretically revealed.