Title: Molecular dynamics simulation of hydrogen physisorption in single-walled carbon nanotube arrays
Abstract: Processes of hydrogen physisorption in single-walled carbon nanotube arrays(SWCNTA) with different tube diameters and inter-tube distances are simulated by the molecular dynamics method on the condition of different pressure at normal temperature.The influences of pressure,tube diameter and inter-tube distance on hydrogen physisorption in SWCNTA,inside of the tubes and in the tube interstices,have been investigated in detail.We find that hydrogen molecules are mostly absorbed near the tube walls of SWCNTA,and increasing the tube diameter and inter-tube distance properly can improve the hydrogen storage capacity of SWCNTA effectively,which makes SWCNTA have higher capability for hydrogen storage at normal temperature.And their theoretic explanations are also given.Our computational results show that the total gravimetric hydrogen storage capacity of SWCNTA can reach 4.2% at normal temperature and moderate pressure,and offer a theoretical support for the experimental results,which reported in Ref. that the gravimetric hydrogen storage capacity of SWCNTA at normal temperature and moderate pressure is 4.2%.
Publication Year: 2006
Publication Date: 2006-01-01
Language: en
Type: article
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Cited By Count: 1
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