中文摘要：

为探讨和比较在ε-CL-20 （六硝基六氮杂异伍兹烷）（001）、（110）和（020）晶面上的ε-CL-20/PVA（聚乙烯醇）与ε-CL-20/PEG（聚乙二醇）复合物的稳定性和力学性能,在COMPASS力场下,对ε-CL-20/PVA与ε-CL-20/PEG进行了常温常压分子动力学（MD）模拟研究。求得其内聚能密度（CED）,结合能（Ebind）和弹性参数（拉伸模量E、剪切模量G、体积模量K、泊松比ν和柯西压C12-C44）。结果表明,在相同晶面上,ε-CL-20/PEG的CED比ε-CL-20/PVA的大,表明前者稳定性优于后者。对于同一复合物,其CED排序为（020）〉（001）〉（110）。在相同晶面上,PEG与晶面的Ebind比PVA的大。对同一复合物,其Ebind大小次序为（001）〉（110）〉（020）。依据泊松比和K/G值,ε-CL-20/PEG的弹性和延展性均优于ε-CL-20/PVA。

英文摘要：

To explore and compare the stability and mechanical properties of hexaazaisowurtzitane/polyvinyl alcohol （ε-CL-20/PVA） and ε-CL-20/PEG （poly（ethylene glycol）） composites on （）,（） and （） crystalline surfaces, molecular dynamics （MD） simulation was conducted for the ε-CL-20/PVA and ε-CL-20/PEG composites by COMPASS force field at room temperature under atmospheric pressure. The cohesive energy densities （CED）, the binding energies （Ebind） and mechanical properties （tensile modulus E, shear modulus G, bulk modulus K, Poisson ratio ν and Cauchy pressure C12-C44） were obtained. Results show that the cohesive energy densities of ε-CL-20/PEG composites are greater than those of ε-CL-20/PVA composites, indicating that the stability of the former is superior to that of the latter. For the same composite, the order of CED is （020）〉（001）〉（110）. For the same crystalline surface, the binding energy with PEG is greater than that with PVA. The order of binding energy is （001）〉（110）〉（020）. According to Poisson′s ratios and K/G values, the elasticity and ductility of ε-CL-20/PEG composites are all better than those of ε-CL-20/PVA composites.