Molecular dynamics studies of adsorption and flow of fluids through geometrically non-uniform cylindrical pores

Abstract

Adsorption and flow of Lennard-Jones fluids in cylindrical pores composed of sections having different diameters are studied by using molecular dynamics. Equilibrium simulations are performed at two temperatures, one is higher and one lower than the bulk critical temperature. The studies also include investigations of the structure of a confined fluid. Moreover, in the case of geometrically uniform pores, the equilibrium results are compared with the predictions of the density functional theory. Studies of the Hagen-Poiseuille flow are performed only at higher temperature by assuming a gravitational type driving force. The aim of these studies is to compare the flow patterns that develop for different shapes of pore walls.