Molecular dynamic simulations of carbon nanotubes in CO2 atmosphere

被引：32

作者：

Alexiadis, Alessio ^{[1
]}

Kassinos, Stavros ^{[1
]}

机构：

[1] Univ Cyprus, Dept Mech & Mfg Engn, Computat Sci Lab UCY CompSci, CY-1678 Nicosia, Cyprus

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 460卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2008.06.050

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This work investigates by means of molecular dynamics the filling of carbon nanotubes by carbon dioxide molecules. Nanotubes of various sizes are simulated and the resulting CO2 density calculated. The effects of various CO2 models are also investigated. The results show that the carbon dioxide molecules have a natural tendency to fill the nanotubes and the final CO2 concentration inside the nanotube can be approximately 100 times (depending on diameter and CO2 model) higher than that of the external atmosphere. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：512 / 516

页数：5

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