The Behavior of Benzene Confined in a Single Wall Carbon Nanotube

YD Fomin and EN Tsiok and VN Ryzhov, JOURNAL OF COMPUTATIONAL CHEMISTRY, 36, 901-906 (2015).

DOI: 10.1002/jcc.23872

We present the molecular dynamics study of benzene molecules confined into the single wall carbon nanotube. The local structure and orientational ordering of benzene molecules are investigated. It is found that the molecules mostly group in the middle distance from the axis of the tube to the wall. The molecules located in the vicinity of the wall demonstrate some deviation from planar shape. There is a tilted orientational ordering of the molecules which depends on the location of the molecule. It is shown that the diffusion coefficient of the benzene molecules is very small at the conditions we report here. (c) 2015 Wiley Periodicals, Inc.

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