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中国科学院大学学报 ›› 2014, Vol. 31 ›› Issue (1): 135-138.DOI: 10.7523/j.issn.2095-6134.2014.01.020

• 简报 • 上一篇    下一篇

管径和氮掺杂对纳米管中氧气分子传输的影响

葛振朋, 李晓毅   

  1. 中国科学院大学材料科学与光电技术学院, 北京 100049
  • 收稿日期:2013-03-21 修回日期:2013-05-08 发布日期:2014-01-15
  • 通讯作者: 李晓毅,E-mail:lixy@ucas.ac.cn
  • 基金资助:

    国家自然科学基金(21274164,21144001)和国家重点基础研究(973)项目(2014CB931903,2012CB934001)资助

Effects of diameter and N-doping on oxygen molecule transportation through a nanotube

GE Zhenpeng, LI Xiaoyi   

  1. College of Materials Science and Opto-electronics Technology, University of Chinese Academy of Sciences, Beijing 100049, China
  • Received:2013-03-21 Revised:2013-05-08 Published:2014-01-15

摘要:

利用分子动力学模拟,通过构造不同管径的碳纳米管(直径分别为5.4,6.8,8.1 和9.5),研究管径和氮掺杂(50%掺杂)对于纳米管中氧气分子传输的影响. 结果表明,管径越大越利于氧气分子的传输,氮掺杂也可以促进氧气分子的传输.

关键词: 通量, 自由能, 传输, 分子动力学

Abstract:

We investigate how to control the net flux of oxygen molecule transportation through a carbon nanotube (CNT). We find that the net flux of oxygen molecules in a nanotube increases linearly when the diameter of the nanotube becomes big and that an N-doped nanotube has a bigger net flux of oxygen molecules than a pure carbon nanotube.

Key words: flux, free energy, transportation, molecular dynamics

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