Ordering of hard spheres inside hard cylindrical pores

Abstract

Isothermal-isobaric simulations on the ordering behavior of hard spheres upon confinement are presented. The radii of the confining cylinders go from 1.1 to 2 in units of the diameters of the hard spheres adsorbed. In all the range of pressures considered the spheres were located in concentric layers, as many as the radius of the hard cylinder would permit. When the pressure increases, the hard spheres go from being loosely arranged to the formation of ordered structures. This change is marked in all cases by a distinct break in the density of spheres in a narrow pressure range. When the tube radius is smaller than 1.5, the high-pressure ordering is determined by the number of coplanar spheres you can have within a circle of radius equal to that of the confining tube. For wider tubes, the change upon compression is determined by the formation of defected two-dimensional triangular lattices wrapped to fit inside the particular cylinder we are considering.