The Behavior of Benzene Confined in a Single Wall Carbon Nanotube
The Behavior of Benzene Confined in a Single Wall Carbon Nanotube
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DOI：
10.1002/jcc.23872
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发表时间：
2015-05-05
影响因子：
3
通讯作者：
Ryzhov, Valentin N.
中科院分区：
文献类型：
--
作者：
Fomin, Yury D.;Tsiok, Elena N.;Ryzhov, Valentin N.
本文研究了单壁碳纳米管中苯分子的分子动力学。研究了苯分子的局部结构和取向顺序。研究发现，分子大多聚集在管轴到管壁的中间距离上。位于壁面附近的分子与平面形状有一定的偏差。分子有一个倾斜的取向顺序，这取决于分子的位置。结果表明，在我们所报道的条件下，苯分子的扩散系数很小。(c) 2015 Wiley期刊公司
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.