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Abstract
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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.
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