carbon nanotube;
self-diffusion coefficient of hydrogen molecules;
velocity autocorrelation function;
molecular dynamics simulation;
density functional theory;
D O I:
10.1080/08927020802129958
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:
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.
机构:
Univ Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, JapanUniv Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, Japan
Thurakitseree, Theerapol
Kramberger, Christian
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Univ Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, JapanUniv Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, Japan
Kramberger, Christian
Zhao, Pei
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Univ Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, JapanUniv Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, Japan
Zhao, Pei
Aikawa, Shinya
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Univ Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, JapanUniv Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, Japan
Aikawa, Shinya
Harish, Sivasankaran
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Univ Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, JapanUniv Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, Japan
Harish, Sivasankaran
Chiashi, Shohei
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Univ Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, JapanUniv Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, Japan
Chiashi, Shohei
Einarsson, Erik
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Univ Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, Japan
Univ Tokyo, Global Ctr Excellence Mech Syst Innovat, Bunkyo Ku, Tokyo 1138656, JapanUniv Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, Japan