CIESC Journal
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张现仁; 汪文川
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ZHANG Xianren;WANG Wenchuan
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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.
张现仁; 汪文川. 甲烷在单壁碳纳米管中的吸附的密度泛函研究 [J]. CIESC Journal.
ZHANG Xianren;WANG Wenchuan. ADSORPTION OF METHANE ON SINGLE WALL CARBON NANOTUBES BY DENSITY FUNCTIONAL THEORY [J]. .
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https://hgxb.cip.com.cn/CN/Y2001/V52/I3/193