Molecular Dynamics Simulation Study of Carbon Nanotubes in Coarse-Grained Water: Effect of CNT Diameter

被引：0

作者：

Pantawane, Sanwardhini ^{[1
]}

Choudhury, Niharendu ^{[2
]}

机构：

[1] Univ Mumbai, UM DAE Ctr Excellence Basic Sci, Dept Phys, Kalina Campus, Bombay 400098, Maharashtra, India

[2] Bhabha Atom Res Ctr, Theoret Chem Sect, Bombay 400085, Maharashtra, India

来源：

61ST DAE-SOLID STATE PHYSICS SYMPOSIUM | 2017年 / 1832卷

关键词：

Molecular Dynamics Simulation; Coarse-Grained model; Carbon nanotube; Liquid structure; Density profile; Wetting;

D O I：

10.1063/1.4980205

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Molecular dynamics simulations of water surrounding hydrophobic open ended carbon nanotubes (CNTs) with three different diameters have been performed. The water is described by coarse grained core-softened potential and the CNT consists of uncharged carbon atoms with simple Lennard-Jones interaction. The aim of the present investigation is to study the effect of confinement on the arrangement of water molecules in and around the CNTs of different diameters. We have also examined the effect of CNT-water dispersion (van der Waals) interaction on the structural aspects of water in and around the CNT by varying the solute water dispersion interaction in a systematic way. We report radial density profiles and the average numbers of water molecules inside the CNT in each of the system for tube diameters of 13.89 angstrom, 16.29 angstrom and 18.99 angstrom

引用

页数：3

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