Cited Article: Sokhan VP. Fluid flow in nanopores: Accurate boundary conditions for carbon nanotubes
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Title:
Movement of hydrogen molecules in pristine, hydrogenated and nitrogen-doped single-walled carbon nanotubes
Authors:
Oh, KS; Kim, DH; Park, S; Lee, JS; Kwon, O; Choi, YK
Author Full Names:
Oh, Kyung Su; Kim, Dong Hyun; Park, Seungho; Lee, Joon Sik; Kwon, Ohmyoung; Choi, Young Ki
Source:
MOLECULAR SIMULATION 34 (10-15): 1245-1252 2008
Language:
English
Document Type:
Article
Author Keywords:
carbon nanotube; self-diffusion coefficient of hydrogen molecules; velocity autocorrelation function; molecular dynamics simulation; density functional theory
Keywords Plus:
ACCELERATED DIFFUSION; JOSEPHSON-JUNCTIONS; ANOMALOUS DIFFUSION; DYNAMICS METHODS; CHAOTIC SYSTEMS; ADSORPTION; TEMPERATURE; FLOW; CONDUCTION
Abstract:
Carbon nanotubes (CNT) are considered promising nano-scale materials because of their unique structural, mechanical and electronic properties. Due to their long seamless cylindrical shaped structures they could be applied as effective nano-channels for mass transfer and relevant storages for hydrogen molecules. We study hydrogen transport mechanisms in CNTs for various chiral indices and different peculiarities, using the molecular dynamics simulation and quantum mechanical approach. Various CNT models such as pristine, hydrogenated and doped by nitrogen atoms of zigzag (10,0), chiral (7,5) and armchair (6,6) types with hydrogen molecules diffusing inside are simulated at 300K. The behaviour of hydrogen molecules inside CNTs is analysed using mean-square displacements and velocity autocorrelation functions. From the quantum mechanical approach, the electronic density distribution of CNT is calculated to verify the smooth characteristics of inner surfaces of nanotubes.
Reprint Address:
Park, S, Hongik Univ, Dept Mech & Syst Design Engn, Seoul, South Korea.
Research Institution addresses:
[Park, Seungho] Hongik Univ, Dept Mech & Syst Design Engn, Seoul, South Korea; [Oh, Kyung Su; Kim, Dong Hyun] Hongik Univ, Dept Mech Engn, Seoul, South Korea; [Lee, Joon Sik] Seoul Natl Univ, Sch Mech & Aerosp Engn, Seoul, South Korea; [Kwon, Ohmyoung] Korea Univ, Dept Mech Engn, Seoul, South Korea; [Choi, Young Ki] Chung Ang Univ, Sch Mech Engn, Seoul 156756, South Korea
E-mail Address:
spark@hongik.ac.kr
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Cited Reference Count:
53
Times Cited:
0
Publisher:
TAYLOR & FRANCIS LTD; 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
Subject Category:
Chemistry, Physical; Physics, Atomic, Molecular & Chemical
ISSN:
0892-7022
DOI:
10.1080/08927020802129958
IDS Number:
375BR
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