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      저자 : ROYA MAJIDI (검색결과 3 건)
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      • KCI등재

        Adsorption Patterns of Helium on Carbon and Cellulose Nanotubes: Molecular Dynamics Simulations

        ROYA MAJIDI,Hamid Reza Taghiyari,Mahsa Ekhlasi 성균관대학교(자연과학캠퍼스) 성균나노과학기술원 2017 NANO Vol.12 No.3

        Molecular dynamics simulations were performed to study helium adsorption on carbon and cellulose nanotubes. Adsorption isotherms were analyzed at different temperatures and pressures. All adsorption isotherms for carbon and cellulose nanotubes were predicted to be of Langmuir shape type I. Helium adsorption was observed both inside and outside of open-ended tubes. Increasing temperatures caused lower helium adsorption on carbon and cellulose nanotubes. The calculated quantities confirmed that the adsorption capacity of the cellulose nanotube was greater than that of the carbon nanotube. The adsorption capacity, isosteric heat of adsorption and binding energy indicated that cellulose nanotubes as well as carbon nanotubes are proper materials for gas storage.

      • KCI등재후보

        HELIUM ADSORPTION ON CARBON NANOCONES WITH DIFFERENT DISCLINATION ANGLE: MOLECULAR DYNAMICS SIMULATION

        ROYA MAJIDI 성균관대학교(자연과학캠퍼스) 성균나노과학기술원 2012 NANO Vol.7 No.3

        We have used molecular dynamics simulation to study the in°uence of disclination angle on helium adsorption capacity of carbon nanocones (CNCs). Adsorption capacities of 180?, 240? and 300? CNCs have been compared at various temperatures. The results indicate that helium atoms adsorb on internal and external surfaces of the CNCs. At saturation conditions, the endohedral adsorption coverage is decreased by increasing the disclination angle, while the exohedral adsorption coverage is independent of this angle. It is also found that temperature has a considerable e®ect on the adsorbed amount. Comparison of the adsorption on CNCs with carbon nanotubes indicates that the adsorption capacity of cones is greater than those of tubes. Our results con¯rm the fact that the CNCs are good candidate for gas storage.

      • KCI등재

        EFFECT OF DOPING ON THE ELECTRONIC PROPERTIES OF GRAPHYNE

        ROYA MAJIDI 성균관대학교(자연과학캠퍼스) 성균나노과학기술원 2013 NANO Vol.8 No.6

        We have used density functional theory to study the effect of doping on the electronic properties of graphyne. The graphyne with alpha type has been considered since it is analogous to graphene. The electronic properties of graphynes containing B, N or O impurity have been compared with those of pure graphyne. It is found that the electronic properties of alpha graphyne change from semimetal to semiconductor by doping. The B-doped graphyne becomes a p-type semiconductor, while N-doped and O-doped graphynes are n-type semiconductors. Our results provide possibility of opening an energy gap in graphyne as required for fabricating high-performance nanoelectronic devices based on graphyne.

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