化工学报
化工學報
화공학보
JOURNAL OF CHEMICAL INDUSY AND ENGINEERING (CHINA)
2001年
3期
193-194
,共2页
甲烷%单壁碳纳米管%吸附%密度泛函
甲烷%單壁碳納米管%吸附%密度汎函
갑완%단벽탄납미관%흡부%밀도범함
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.
