Ordering of hard particles between hard walls

Abstract

The structure of a fluid of hard Gaussian overlap particles of elongationκ = 5, confined between two hard walls, has been calculated fromdensity-functional theory and Monte Carlo simulations. By using the exactexpression for the excluded volume kernel (Velasco E and Mederos L 1998 J. Chem. Phys. 109 2361) and solving the appropriateEuler-Lagrange equation entirely numerically, we have been able to extendour theoretical predictions into the nematic phase, which had up till nowremained relatively unexplored due to the high computationalcost. Simulation reveals a rich adsorption behaviour with increasing bulkdensity, which is described semi-quantitatively by the theory without anyadjustable parameters.