Molecular dynamics simulations of composites formed with ε-CL-20 and PVA, PEG on different crystalline surfaces

被引：0
|
作者：
Yuan L.-L. [1 ]
Xiao J.-J. [1 ]
Zhao F. [2 ]
Xiao H.-M. [1 ]
机构：
[1] Molecules and Materials Computation Institute, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing
[2] National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang
来源：
Hanneng Cailiao/Chinese Journal of Energetic Materials | 2016年 / 24卷 / 02期
关键词：
Binding energy (E[!sub]bind[!/sub]); Cohesive energy density (CED); Hexaazaisowurtzitane (CL-20); Mechanical properties; Molecular dynamics (MD) simulation; Poly(ethylene glycol) (PEG); Polyvinyl alcohol (PVA);
D O I：
10.11943/j.issn.1006-9941.2016.02.003
中图分类号：
学科分类号：
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 (001), (110) and (020) 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. © 2016, Editorial Board of Chinese Chinese Journal of Energetic Materials. All right reserved.
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页码：124 / 128
页数：4
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