高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (6): 958.

• 研究论文 • 上一篇    下一篇

单壁碳纳米管吸附氢气的计算机模拟

顾冲1, 高光华1, 于养信1, 毛宗强2   

  1. 1. 清华大学化工系;
    2. 清华大学核能研究院, 北京 100084
  • 收稿日期:2000-04-10 出版日期:2001-06-24 发布日期:2001-06-24
  • 通讯作者: 高光华(1947年出生),男,博士,教授,博士生导师,从事分子热力学研究.E-mail:gaogh@mail.tsinghua.edu.cn E-mail:gaogh@mail.tsinghua.edu.cn
  • 基金资助:

    国家科技部氢能973项目(批准号:G2000026400);清华大学骨干人才支持计划研究资助

Computer Simulations of Hydrogen Adsorption in Single-walled Carbon Nanotubes

GU Chong1, GAO Guang-Hua1, YU Yang-Xin1, MAO Zong-Qiang2   

  1. 1. Department of Chemical Engineering;
    2. Institute of Nuclear Energy, Tsinghua University, Beijing 100084, China
  • Received:2000-04-10 Online:2001-06-24 Published:2001-06-24

摘要: 采用巨正则系综的蒙特卡罗方法(GCMC)模拟常温(T=293K)时氢气在单壁碳纳米管中的吸附过程.氢气分子之间、氢气分子与碳原子之间的相互作用采用Lennard-Jones模型.其中,将氢气对整个碳纳米管中所有碳原子的作用进行加和,以获得氢气分子与单根给定半径的碳纳米管的相互作用模型.研究和讨论了5种半径的碳纳米管在293K时的吸附等温线以及在293K和5MPa时给定半径的碳纳米管的吸附量随管间距离的变化.

关键词: 蒙特卡罗模拟, 单壁碳纳米管, 吸附

Abstract: The adsorption of hydrogen gas into single-walled carbon nanotubes (SWNTs) is studied by Grand Canonical Monte Carlo simulation. Hydrogen-hydrogen and hydrogen-carbon interactions are both modeled with Lennard-Jones potential. Hydrogen-carbon interactions are integrated over the whole nanotube to get the molecule-wall interactions. Five adsorption isotherms of different tube diameters at 293 Kand two adsorption curves of different van der Waals (VDW) distances at 293 Kand 5 MPa are displayed. The influence on adsorption of different SWNTs' diameters and VDWdistances are discussed.

Key words: Monte Carlo simulation, Single walled carbon nanotubes, Adsorption

中图分类号: 

TrendMD: