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单个水分子与碳纳米管的离散-连续混合模型——水分子进入碳纳米管的条件及其相互作用力、速度和能量分布

R·安萨利 E·卡泽米

R·安萨利, E·卡泽米. 单个水分子与碳纳米管的离散-连续混合模型——水分子进入碳纳米管的条件及其相互作用力、速度和能量分布[J]. 应用数学和力学, 2012, 33(10): 1199-1210. doi: 10.3879/j.issn.1000-0887.2012.10.006
引用本文: R·安萨利, E·卡泽米. 单个水分子与碳纳米管的离散-连续混合模型——水分子进入碳纳米管的条件及其相互作用力、速度和能量分布[J]. 应用数学和力学, 2012, 33(10): 1199-1210. doi: 10.3879/j.issn.1000-0887.2012.10.006
R.Ansari, E.Kazemi. Detailed Investigation Into a Single Water Molecule Entering Carbon Nanotubes[J]. Applied Mathematics and Mechanics, 2012, 33(10): 1199-1210. doi: 10.3879/j.issn.1000-0887.2012.10.006
Citation: R.Ansari, E.Kazemi. Detailed Investigation Into a Single Water Molecule Entering Carbon Nanotubes[J]. Applied Mathematics and Mechanics, 2012, 33(10): 1199-1210. doi: 10.3879/j.issn.1000-0887.2012.10.006

单个水分子与碳纳米管的离散-连续混合模型——水分子进入碳纳米管的条件及其相互作用力、速度和能量分布

doi: 10.3879/j.issn.1000-0887.2012.10.006
详细信息
  • 中图分类号: O357.2

Detailed Investigation Into a Single Water Molecule Entering Carbon Nanotubes

  • 摘要: 研究水分子进入碳纳米管(CNT)时的物理特性.采用连续模型连同Lennard-Jones势函数,得到单壁面碳纳米管(SWCNT)与单个水分子之间的van der Waals力.水分子选择3种方位进入纳米管,其中水分子质心位于纳米管轴线上.对不同的纳米管半径和水分子进入方位,广泛地研究了相互作用力、能量和速度的分布.用分子动力学(MD)模拟得到的结果,来验证上述得到的相互作用力和能量分布.导出水分子进入纳米管时的可吸入半径,并详细地给出了有利于水分子进入纳米管半径的界限.计算单个水分子进入纳米管的速度,为不同进入方位的水分子,给出最大的入口速度和最大的管内速度.
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出版历程
  • 收稿日期:  2011-11-28
  • 修回日期:  2012-03-27
  • 刊出日期:  2012-10-15

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