ADSORPTION OF METHANE ON SINGLE WALL CARBON NANOTUBES BY DENSITY FUNCTIONAL THEORY
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ADSORPTION OF METHANE ON SINGLE WALL CARBON NANOTUBES BY DENSITY FUNCTIONAL THEORY
CIESC JournalIssue 3, (2001)
作者机构:
北京化工大学化学工程学院
作者简介:
基金信息:
DOI:
CLC:
Online First:25 March 2001,
Published:25 March 2001
稿件说明:
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ZHANG Xianren, WANG Wenchuan. ADSORPTION OF METHANE ON SINGLE WALL CARBON NANOTUBES BY DENSITY FUNCTIONAL THEORY[J]. CIESC Journal, 2001, (3).
DOI:
ZHANG Xianren, WANG Wenchuan. ADSORPTION OF METHANE ON SINGLE WALL CARBON NANOTUBES BY DENSITY FUNCTIONAL THEORY[J]. CIESC Journal, 2001, (3).DOI:
ADSORPTION OF METHANE ON SINGLE WALL CARBON NANOTUBES BY DENSITY FUNCTIONAL THEORY
摘要
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.