Search for: molecular-dynamics--md--simulation
Article Journal of the Korean Physical Society ; Volume 71, Issue 1 , 2017 , Pages 54-62 ; 03744884 (ISSN) ; Baniasadi, A ; Moradi, M ; Sharif University of Technology
If an ideal membrane for gas separation is to be obtained, the following three characteristics should be considered: the membrane should be as thin as possible, be mechanically robust, and have welldefined pore sizes. These features will maximize its solvent flux, preserve it from fracture, and guarantee its selectivity. Graphene is made up of a hexagonal honeycomb lattice of carbon atoms with sp2 hybridization state forming a one-atom-thick sheet of graphite. Following conversion of the honeycomb lattices into nanopores with a specific geometry and size, a nanoporous graphene membrane that offers high efficiency as a separation membrane because of the ultrafast molecular permeation rate as...
Article Polymer - Plastics Technology and Engineering ; Volume 54, Issue 8 , 2015 , Pages 806-813 ; 03602559 (ISSN) ; Naghdabadi, R ; Sharif University of Technology
Taylor and Francis Inc 2015
Nafion membrane encounters many different thermal conditions and mechanical loadings because of its wide range of applications as a proton exchange membrane (PEM). Molecular dynamics simulation of hydrated Nafion at different temperatures is carried out to investigate the alteration of the physical properties of Nafion under uniaxial loading over a wide range of temperatures. According to the simulation results, increase of the temperature reduces the yield stress. The results also show that the polymer chains ordering increases the glass transition temperature and enhances the self-diffusion coefficient of water in hydrated Nafion. Comparisons show that the elastic modulus and viscosity...
Article International Journal of Mechanical Sciences ; Volume 165 , 2020 ; Azizi, B ; Nejat Pishkenari, H ; Sharif University of Technology
Elsevier Ltd 2020
An important issue in the study of the nanostructures behaviors is the surface effects, which increases with the increase of the surface-to-volume ratio. Continuum theories are capable of modeling structures at micro and larger scales with enough precision and low computational costs. However, these theories are unable to predict the mechanical properties of nanostructures accurately. On the other hand, due to their high precision, atomistic modeling techniques are extensively employed for the study of systems at nanoscale; however, computational costs of these techniques are relatively high. In this research, we aim to study the vibrational behavior of nanobeams made of three FCC metals;...