Molecular Dynamics Simulation of Interface Interactions and Mechanical Properties of CL-20/HMX Cocrystal and Its Based PBXs

doi:10.6023/A14040295

Acta Chimica Sinica ›› 2014, Vol. 72 ›› Issue (9): 1036-1042.DOI: 10.6023/A14040295 Previous Articles

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CL-20/HMX共晶及其为基PBX界面作用和力学性能的MD模拟研究

孙婷^a, 刘强^a, 肖继军^a, 赵峰^b, 肖鹤鸣^a

a 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;
b 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 621900

投稿日期:2014-04-18 发布日期:2014-08-27
通讯作者: 肖继军 E-mail:xiao_jijun@mail.njust.edu.cn
基金资助:
项目受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（No. U1230120）资助.

Molecular Dynamics Simulation of Interface Interactions and Mechanical Properties of CL-20/HMX Cocrystal and Its Based PBXs

Sun Ting^a, Liu Qiang^a, Xiao Jijun^a, Zhao Feng^b, Xiao Heming^a

a Molecules and Materials Computation Institute, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;
b National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China

Received:2014-04-18 Published:2014-08-27
Supported by:
Project supported by Joint Fund of National Natural Science Foundation of China and China Academy of Engineering Physics (Grant No. U1230120).

To enhance practical values and improve safety and mechanical properties of cocrystal explosives, molecular dynamics simulations were conducted to investigate the interface interactions and mechanical properties of CL-20/HMX cocrystal based polymer-bonded explosives (PBXs). Two polymers, poly(ester urethane) block copolymer (Estane 5703) and hydroxyl-terminated polybutadiene (HTPB), were respectively put along crystalline surface (1 0 0). Totally, two PBX simulation models were built. The interfacial binding energies between the crystalline surface and polymers were calculated and the binding energy between Estane 5703 and the cocrystal (1 0 0) surface is larger than that of HTPB. This indicates that the stability and compatibility of the PBX containing a small amount of Estane 5703 is better. The interface structures of CL-20/HMX cocrystal (1 0 0) surface with the two polymers were analyzed using pair correlation function (PCF). The results show that hydrogen bonds of H atoms in the cocrystal with carbonyl-O atoms in Estane 5703 and with hydroxyl-O atoms in HTPB are stronger. The elastic constants, moduli and Poisson ratio of the cocrystal and the cocrystal-based PBXs were calculated based on the fluctuation analysis of production trajectories and Reuss average. Compared with the cocrystal, the mechanical properties of the PBXs containing a small amount of binder Estane 5703 or HTPB have changed apparently. It is found that the elastic constants (C_ij), tensile modulus (E), bulk (K) and shear (G) modulus all decrease, while Poisson ratio (ν), Cauchy pressure (C₁₂－C₄₄) and K/G all increase. The results show that the stiffness of the PBXs system is weaker, and its elasticity and ductibility is better. And the small amount of polymer binders coating with the cocrystal makes the PBXs more insensitive. The desensitization is mainly attributed to the heat insulation and absorption of the polymers and the buffer action of the system softened by the polymers, while the bond length change for trigger bond caused by interface interactions plays a minor role.

Key words: CL-20/HMX cocrystal explosive, polymer-bonded explosives (PBXs), molecular dynamics simulation, interface interactions, mechanical property, sensitivity

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Sun Ting, Liu Qiang, Xiao Jijun, Zhao Feng, Xiao Heming. Molecular Dynamics Simulation of Interface Interactions and Mechanical Properties of CL-20/HMX Cocrystal and Its Based PBXs[J]. Acta Chimica Sinica, 2014, 72(9): 1036-1042.

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CL-20/HMX共晶及其为基PBX界面作用和力学性能的MD模拟研究

Molecular Dynamics Simulation of Interface Interactions and Mechanical Properties of CL-20/HMX Cocrystal and Its Based PBXs

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