The effects of defects in CO2 diffusion through carbon nanotubes

被引：13
|
作者：
Mantzalis, D. [1 ]
Asproulis, N. [1 ]
Drikakis, D. [1 ]
机构：
[1] Cranfield Univ, Cranfield MK43 0AL, Beds, England
来源：
CHEMICAL PHYSICS LETTERS | 2014年 / 608卷
关键词：
MOLECULAR-DYNAMICS; TRANSPORT-PROPERTIES; MICRO/NANO FLOWS; SIMULATIONS; ADSORPTION; NITROGEN; DIOXIDE; METHANE; STORAGE;
D O I：
10.1016/j.cplett.2014.05.093
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：
The Letter concerns an investigation of CO2 flow through narrow carbon nanotubes (CNTs) at room temperature and the effects of CNT defects on CO2 diffusion. molecular dynamics (MD) simulations have been carried out for (6,6) and (8,8) CNTs, with Carbonyl groups being used as defects in the nano-structures. Different loadings have been investigated in connection with the transition mechanisms. The results show that both the different degrees of loadings and the presence of defects influence the diffusion mechanisms of CO2 through narrow CNTs. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：244 / 248
页数：5
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