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ε-CL-20不同晶面与PVA、PEG复合物的MD模拟
作者:
作者单位:

(1. 南京理工大学 化工学院分子与材料计算研究所, 江苏 南京 210094; 2. 中国工程物理研究院冲击波物理与爆轰物理国防科技重点实验室, 四川 绵阳 621999)

作者简介:

袁林林(1989-),男,硕士研究生,主要从事含能材料的分子动力学模拟研究。e-mail: yuanlinlin0916@126.com 通信联系人: 肖继军(1964-),男,教授,博导,主要从事理论与计算化学在高分子材料与含能材料中的应用研究。e-mail: xiao_jijun@njust.edu.cn

通讯作者:

肖继军(1964-),男,教授,博导,主要从事理论与计算化学在高分子材料与含能材料中的应用研究。e-mail: xiao_jijun@njust.edu.cn

基金项目:

国家自然科学基金委员会与中国工程物理研究院联合基金资助(U1230120)


Molecular Dynamics Simulations of Composites Formed with ε-CL-20 and PVA, PEG on Different Crystalline Surfaces
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Affiliation:

(1. Molecules and Materials Computation Institute,School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China; 2. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621999, China)

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    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CEDε-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。

    Abstract:

    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.

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引用本文

袁林林,肖继军,赵峰,等.ε-CL-20不同晶面与PVA、PEG复合物的MD模拟[J].含能材料, 2016, 24(2):124-128. DOI:10.11943/j. issn.1006-9941.2016.02.003.
YUAN Lin-lin, XIAO Ji-jun, ZHAO Feng, et al. Molecular Dynamics Simulations of Composites Formed with ε-CL-20 and PVA, PEG on Different Crystalline Surfaces[J]. Chinese Journal of Energetic Materials, 2016, 24(2):124-128. DOI:10.11943/j. issn.1006-9941.2016.02.003.

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历史
  • 收稿日期: 2015-02-19
  • 最后修改日期: 2015-06-15
  • 录用日期: 2015-06-16
  • 在线发布日期: 2016-01-19
  • 出版日期: 2016-01-25