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        Density functional theory study of carbon monoxide adsorption on the inside and outside of the armchair single-walled carbon nanotubes

        K. Azizi,S. Majid Hashemianzadeh,Sh. Bahramifar 한국물리학회 2011 Current Applied Physics Vol.11 No.3

        Interaction of carbon monoxide with armchair single-walled carbon nanotubes (SWCNTs) of various diameters was investigated using the B3LYP density functional theory (DFT) level. For both the external and internal cases, the effect of molecular orientation on the adsorption process was studied. The adsorption energies, equilibrium distances, HOMO―LUMO energy gaps, partial charges, and natural atomic orbital occupancies of the interacting atoms were also studied. It was found that physisorption of molecular CO via the oxygen head was stronger than that via the carbon head, and that the most favorable adsorption angle between the molecular axis and x-axis of the tubes for all the armchair nanotubes was 135°. Furthermore, stability of the tube―molecule system for adsorption of a CO molecule on the outer wall of a nanotube decreases as the tube diameter increases, regardless of the adsorption angle. In contrast, CO penetration into a nanotube depends on the adsorption angle. The results show that molecular CO could be adsorbed on the inner walls of the armchair nanotubes provided that the molecular axis and the main axis of the nanotubes are parallel to each other.

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        Low velocity impact response and dynamic stresses of thick high order laminated composite truncated sandwich conical shell based on a new TDOF spring–mass–damper model considering structural damping

        A. Azizi,S.M.R. Khalili,K. Malekzadeh Fard 국제구조공학회 2018 Steel and Composite Structures, An International J Vol.26 No.6

        This paper deals with the low velocity impact response and dynamic stresses of composite sandwich truncated conical shells (STCS) with compressible or incompressible core. Impacts are assumed to occur normally over the top face-sheet and the interaction between the impactor and the structure is simulated using a new equivalent three-degree-of-freedom (TDOF) spring-mass-damper (SMD) model. The displacement fields of core and face sheets are considered by higher order and first order shear deformation theory (FSDT), respectively. Considering continuity boundary conditions between the layers, the motion equations are derived based on Hamilton's principal incorporating the curvature, in-plane stress of the core and the structural damping effects based on Kelvin-Voigt model. In order to obtain the contact force, the displacement histories and the dynamic stresses, the differential quadrature method (DQM) is used. The effects of different parameters such as number of the layers of the face sheets, boundary conditions, semi vertex angle of the cone, impact velocity of impactor, trapezoidal shape and in-plane stresses of the core are examined on the low velocity impact response of STCS. Comparison of the present results with those reported by other researchers, confirms the accuracy of the present method. Numerical results show that increasing the impact velocity of the impactor yields to increases in the maximum contact force and deflection, while the contact duration is decreased. In addition, the normal stresses induced in top layer are higher than bottom layer since the top layer is subjected to impact load. Furthermore, with considering structural damping, the contact force and dynamic deflection decrees.

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