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A Modiˉed Molecular Structural Mechanics Method for Analysis of Carbon Nanotubes
Ming-yuan Huang,Hai-bo Chen*,Ji-nan Lu,Pin Lu,Pei-qiang Zhang
Author NameAffiliationE-mail
Ming-yuan Huang CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics,University of Science and Technology of China, Hefei 230027, China  
Hai-bo Chen* CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics,University of Science and Technology of China, Hefei 230027, China hbchen@ustc.edu.cn 
Ji-nan Lu CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics,University of Science and Technology of China, Hefei 230027, China  
Pin Lu CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics,University of Science and Technology of China, Hefei 230027, China  
Pei-qiang Zhang CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics,University of Science and Technology of China, Hefei 230027, China  
Abstract:
A modified molecular structural mechanics method, based on molecular mechanics and similar to the finite element method, was developed. The energy of a system was expressed by the force field functions of the molecular mechanics. Under the small deformation assumption and by the principle of minimum potential energy, the system function was established. The properties of tension and bending of single-walled carbon nanotubes were analyzed. The Young's modulus is about 0.36 TPa nm, which agrees perfectly with the results of previous analysis by other researchers. It is found, for the first time, that the Young's moduli, for Zigzag nanotubes, are different from each other when the system energy was expressed as the sum of two or three individual energy terms in molecular mechanics. Whereas, the Young's moduli were the same for the Armchair nanotubes. It is found, when simulating the bending, that the deflections are closer to the theoretical ones, of the classical elasticity, when the diameter of the carbon nanotube increases.
Key words:  Carbon nanotube, Molecular mechanics, Molecular structural mechanics method
FundProject:
一种用于碳纳米管模拟的分子结构力学方法
黄明远,陈海波*,吕计男,吕品,张培强
摘要:
提出一种基于分子力学的分子结构力学方法,该方法用分子力学中的力场势能函数表述系统的势能,从能量原理出发,在小变形假设的基础上建立系统方程.基于此方法,模拟了单壁碳纳米管的拉伸特性,得到碳纳米管弹性模量的尺度依赖性关系.在碳纳米管的弯曲分析中,将计算结果和材料力学中的理论结果进行了比较,发现随着碳纳米管半径的增大,计算结果与理论值趋于一致.
关键词:  碳纳米管,分子力学,分子结构力学方法
DOI:10.1360/cjcp2006.19(4).286.5
分类号: