Molecular dynamic simulations on the structures and properties of ε-CL-20(001)/F2314 PBX
Molecular dynamic simulations on the structures and properties of ε-CL-20(001)/F2314 PBX
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DOI：
10.1016/j.jhazmat.2009.10.023
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发表时间：
2010-03-15
影响因子：
13.6
通讯作者：
Xiao, Heming
中科院分区：
文献类型：
--
作者：
Xu, Xiaojuan;Xiao, Jijun;Xiao, Heming
采用COMPASS力场分子动力学模拟方法，研究了温度（T）、F-2314粘结剂浓度（W%）和晶体缺陷对epsilon-CL-20（0 0 1）/F-2314 PBX（高聚物粘结炸药）力学性能、结合能（E-bind）和爆轰性能的影响。温度对PBX的力学性能有一定的影响，认为在298 K下制备的PBX具有较好的力学性能。通过径向分布函数g（r）分析，预测了F-2314与epsilon-CL-20之间的主要相互作用形式为H中心点O、H中心点F和H中心点Cl 3种氢键，且这些氢键的强度随温度的变化而变化。PBX的各向同性性能随W%的增加而增加，但各模量和弹性模量并不随W%的增加而单调变化。随着W%的增加，PBX的爆轰性能下降，当F-2314含量为4.69%时，PBX的爆轰性能较好。晶体缺陷（空位或掺杂）的存在会增加体系的弹性，但也会在一定程度上破坏体系的稳定性，PBX的力学性能主要由主体炸药决定。这些信息对PBX的实际配方设计具有指导意义。(C)2009爱思唯尔有限公司版权所有。
Molecular dynamical (MD) simulations with the COMPASS force field were employed to investigate the influences of temperature (T), the concentration of F-2314 binder (W%), and crystal defects on the mechanical properties, binding energy (E-bind), and detonation properties of epsilon-CL-20(0 0 1)/F-2314 PBX (polymer bonded explosives). T was found to have some influences on the mechanical properties, and the PBX at 298 K was considered with better mechanical properties. By radial distribution function g(r) analysis the three types of hydrogen bonds, H center dot center dot center dot O, H center dot center dot center dot F, and H center dot center dot center dot Cl were predicted as the main interaction formats between F-2314 and epsilon-CL-20, and the strength of these interactions changed with temperature changing. The isotropic properties of the PBX increased with W% increasing, but each modulus and E-bind did not monotonously vary with W% increasing. The detonation properties of the PBX decreased with the increasing W%, and the PBX with 4.69% F-2314 was regarded with good detonation properties. The existence of crystal defects (vacancy or adulteration) might increase the elasticity but destabilize the system to some extent, and the mechanical properties of PBX were chiefly determined by the main body explosive. The above information was thought guidable for practical formulation design of PBX. (C) 2009 Elsevier B.V. All rights reserved.