通过大角度跳跃实现碳纳米环内水分子的重新取向。

Reorientation of water inside carbon nanorings by large angular jumps.

作者信息

Mukherjee Biswaroop, Maiti Prabal K, Dasgupta Chandan, Sood A K

机构信息

Centre for Condensed Matter Theory, Department of Physics, Indian Institute of Science, Bangalore 560012, India.

出版信息

J Nanosci Nanotechnol. 2009 Sep;9(9):5303-6. doi: 10.1166/jnn.2009.1124.

DOI:10.1166/jnn.2009.1124

PMID:19928218

Abstract

Molecular dynamics simulations of the orientational dynamics of water molecules confined inside narrow carbon nanorings reveal that reorientational relaxation is mediated by large amplitude angular jumps. The distribution of waiting time between jumps peaks at about 60 fs, and has a slowly decaying exponential tail with a timescale of about 440 fs. These time scales are much faster than the mean waiting time between jumps of the water molecules in bulk.

摘要

对限制在窄碳纳米环内的水分子取向动力学进行的分子动力学模拟表明，重取向弛豫是由大幅度角跳跃介导的。跳跃之间的等待时间分布在约60飞秒处达到峰值，并具有约440飞秒时间尺度的缓慢衰减指数尾部。这些时间尺度比本体中水分子跳跃之间的平均等待时间快得多。