Molecular dynamics simulation of the diffusion of nanoconfined fluids

摘要

A new molecular dynamics simulation technique for simulating fluids in confinement [H. Eslami, F. Mozaffari, J. Moghadasi, F. Müller-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.