论文部分内容阅读
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．
A molecular mechanics method based on molecular mechanics is proposed. The method uses the potential field energy function in molecular mechanics to describe the potential of the system. Based on the energy principle, the system equation is established based on the hypothesis of small deformation. Based on this method, the tensile properties of single-walled carbon nanotubes were simulated, and the scale-dependent relationship of the elastic modulus of carbon nanotubes was obtained. In the bending analysis of carbon nanotubes, the calculated results are compared with the theoretical results in material mechanics. It is found that the calculated results agree well with the theoretical values as the radius of carbon nanotubes increases.