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Molecular Dynamics Simulation on Mechanical Properties of TATB/PCTFE Composite Material
Ma Xiufang,Xiao Jijun,Yin Kailiang,Xiao Heming
Author NameAffiliationE-mail
Ma Xiufang Institute of Chemical EngineeringNanjing University of Science and TechnologyNanjing 210094  
Xiao Jijun Institute of Chemical EngineeringNanjing University of Science and TechnologyNanjing 210094  
Yin Kailiang Department of Chemical EngineeringJiangsu Polytechnic UniversityChangzhou 213016  
Xiao Heming Institute of Chemical EngineeringNanjing University of Science and TechnologyNanjing 210094 xiao@mail.njust.edu.cn 
Abstract:
Molecular dynamics(MD)was performed to simulate and calculate the combination energy and static mechanical properties(i. e. elastic coefficient,modulus and poisson's ratio)of composite material,1,3,5-triamino-2,4,6-trinitrobenzene coated with polychlorotrifluoethylene(TATB / PCTFE). It is found that the intermolecular interaction especially H-bond is quite strong. The results show that the elastic properties of Fluorine-Polymer Bonded Explosive(PBX)have changed much compared to those of pure TATB. Its tensile modulus,bulk modulus and shear modulus are reduced evidently. The rigidity of PBX is lowered while the elasticity is increased,which manifests the mechanical property of PBX is improved greatly.
Key words:  1,3,5-triamino-2,4,6-trinitrobenzene,Polychlorotrifluoethylene,Polymer Bonded Explosive,Molecular dynamics,Mechanical property
FundProject:
TATB/聚三氟氯乙烯复合材料力学性能的MD模拟
马秀芳,肖继军,殷开梁,肖鹤鸣*
摘要:
用分子动力学(MD)方法,对聚三氟氯乙烯(PCTFE)在1,3,5-三氨基-2,4,6-三硝基苯(TATB)晶体表面的行为进行模拟计算,求得结合能和静态力学性能(弹性系数、模量和泊松比).发现以氢键为主的分子间相互作用相当强.TATB基氟聚合物粘结炸药(Polymer Bonded Explosive, PBX) 较TATB单体炸药的力学性能改变很大,拉伸模量、体积模量和剪切模量均减小,表明刚性减弱,弹性增强,力学性能显著改善.
关键词:  1,3,5-triamino-2,4,6-trinitrobenzene  聚三氟氯乙烯  高聚物粘结炸药  分子动力学  力学性能
DOI:10.1088/1674-0068/18/1/55-58
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