October 28, 2021

Hosein Eslami

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Faculty: Faculty of Nano and Biotechnology

Research

Title Molecular dynamics simulation of the diffusion of nanoconfined fluids
Type Article
Keywords
Journal Journal of the Iranian Chemical Society
DOI
Researchers Hosein Eslami (First researcher) , Nargess Mehdipour (Third researcher)

Abstract

A new molecular dynamics simulation technique for simulating fluids in confinement [H. Eslami, F. Mozaffari, J. Moghadasi, F. Mu¨ller-Plathe, J. Chem. Phys. 129 (2008) 194702] is employed to simulate the diffusion coefficient of nanoconfined Lennard-Jones fluid. The diffusing fluid is liquid Ar and the confining surfaces are solid Ar fcc (100) surfaces, which are kept frozen during the simulation. In this simulation just the fluid in confinement is simulated at a constant temperature and a constant parallel component of pressure, which is assumed to be equal to the bulk pressure. It is shown that the calculated parallel (to the surfaces) component of the diffusion coefficients depends on the distance between the surfaces (pore size) and shows oscillatory behavior with respect to the intersurface separations. Our results show that on formation of well-organized layers between the surfaces, the parallel diffusion coefficients decrease considerably with respect to the bulk fluid. The effect of pressure on the parallel diffusion coefficients has also been studied. Better organized layers, and hence, lower diffusion coefficients are observed with increasing the pressure.