CIESC Journal

• 研究快报 • 上一篇    下一篇

甲烷在单壁碳纳米管中的吸附的密度泛函研究

张现仁; 汪文川   

  1. 北京化工大学化学工程学院
  • 出版日期:2001-03-25 发布日期:2001-03-25

ADSORPTION OF METHANE ON SINGLE WALL CARBON NANOTUBES BY DENSITY FUNCTIONAL THEORY

ZHANG Xianren;WANG Wenchuan   

  • Online:2001-03-25 Published:2001-03-25

Abstract: The density functional theory(DFT)is used for the description of adsorption of methane on single walled carbon nanotubes(SWNT). Methane molecule is modeled by the Lennard-Jones potential,while the interaction between wall- fluid molecules is represented by the potential function proposed by Tjatjopoulos et al. To verify the DFT method, a comparison of the local density profiles and adsorption isotherms from the DFT and computer simulation for the tube diameter of 4.077 nm at 300 K is presented. Furthermore, adsorption isotherms for the SWNT of diameter 1.632 , 2.04 ,3.805 and 4.077 nm at 148 K are given in this short communication as a preliminary report.