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利用AIREBO势函数、L-J势函数结合分子动力学模拟方法,对碳纳米豆荚中C60分子的振荡行为进行了模拟.分别讨论了环境温度、碳管管壁层数及C60分子填充个数对碳纳米豆荚振荡性能的影响.研究表明,C60分子沿着碳管轴向做阻尼振荡运动.随着温度升高,振荡频率逐渐减小,振幅衰减速度加快.增加碳管管壁层数使C60分子与管壁间的范德瓦耳斯力增大而滑动摩擦力减小,因而有益于形成稳定振荡.由于C60分子间受力随距离变化以及分子间存在碰撞,增加C60分子填充个数并不能观察到稳定振荡.
The oscillatory behavior of C60 molecules in carbon nano-pods was simulated with AIREBO potential function and LJ potential function combined with molecular dynamics simulation method.The effects of ambient temperature, the number of carbon tube wall layers and the number of C60 molecules on carbon nanocarbon The results show that the C60 molecule performs a damped oscillatory motion along the axial direction of the carbon nanotubes. As the temperature increases, the oscillation frequency decreases and the amplitude decays faster. Increasing the number of carbon nanotubes wall layers makes C60 molecules interact with Van der Waals force between the walls increases and the sliding friction decreases, which is conducive to the formation of stable oscillations.As the C60 intermolecular forces with distance variation and intermolecular collisions, increasing the number of molecules filled C60 and can not be observed To stable oscillation.