DYNAMICS OF SIMPLE FLUIDS CONFINED IN CYLINDRICAL PORE: EFFECT OF PORE SIZE

Abstract

We study the thermodynamic and dynamical properties of Weeks–Chandler–Anderson (WCA) fluids confined in a cylindrical pore by means of a canonical molecular dynamics simulation method. The pore model is an infinitely long cylinder consisted of a thermal wall and mimics a typical carbon nanotube. The thermodynamic properties are obtained for relatively high density fluids over a wide range of pore diameters at a given temperature. The size dependence of the self-diffusion coefficients in the cylindrical pore is also investigated. It is found that, as the pore diameter decreases, the potential energy and axial component of the pressure exhibit a sharp rise and the self-diffusion coefficient decreases. The observed behaviors can be understood in terms of the geometrical confinement and attenuation of transport induced by dispersive fluid-wall interaction. In addition, anomalous diffusion is observed at the pore size corresponding to twice the particle diameter.