The effects of defects in CO2 diffusion through carbon nanotubes

D. Mantzalis, N. Asproulis, D. Drikakis

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

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.
LanguageEnglish
Pages244-248
Number of pages5
JournalChemical Physics Letters
Volume608
Early online date8 Jun 2014
DOIs
Publication statusPublished - 21 Jul 2014

Fingerprint

Carbon Nanotubes
carbon nanotubes
Defects
defects
temperature effects
Molecular dynamics
molecular dynamics
Computer simulation
room temperature
simulation
Temperature

Keywords

  • CO2
  • carbon nanotubes
  • carbon dioxide
  • carbonyl

Cite this

Mantzalis, D. ; Asproulis, N. ; Drikakis, D. / The effects of defects in CO2 diffusion through carbon nanotubes. In: Chemical Physics Letters. 2014 ; Vol. 608. pp. 244-248.
@article{b05f01932d8b4f83a657f825e590f042,
title = "The effects of defects in CO2 diffusion through carbon nanotubes",
abstract = "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.",
keywords = "CO2, carbon nanotubes, carbon dioxide, carbonyl",
author = "D. Mantzalis and N. Asproulis and D. Drikakis",
year = "2014",
month = "7",
day = "21",
doi = "10.1016/j.cplett.2014.05.093",
language = "English",
volume = "608",
pages = "244--248",
journal = "Chemical Physics Letters",
issn = "0009-2614",

}

The effects of defects in CO2 diffusion through carbon nanotubes. / Mantzalis, D.; Asproulis, N.; Drikakis, D.

In: Chemical Physics Letters, Vol. 608, 21.07.2014, p. 244-248.

Research output: Contribution to journalArticle

TY - JOUR

T1 - The effects of defects in CO2 diffusion through carbon nanotubes

AU - Mantzalis, D.

AU - Asproulis, N.

AU - Drikakis, D.

PY - 2014/7/21

Y1 - 2014/7/21

N2 - 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.

AB - 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.

KW - CO2

KW - carbon nanotubes

KW - carbon dioxide

KW - carbonyl

UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-84903204589&partnerID=40&md5=1c24342c75c7458f29c7bff23c9fefb7

U2 - 10.1016/j.cplett.2014.05.093

DO - 10.1016/j.cplett.2014.05.093

M3 - Article

VL - 608

SP - 244

EP - 248

JO - Chemical Physics Letters

T2 - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -