Adsorption of short chains in slitlike pores: a quantitative comparison between density functional approach and Monte Carlo simulations

Abstract

A density-functional and Monte Carlo simulation study of adsorption of short chains confined in slitlike pores is presented. The molecules are modelled as freely jointed tangent hard spheres. Each molecule consists of one surface-binding segment that interacts with the pore wall via Lennard-Jones (9,3) potential and a number of segments, which interact with the surface via hard-wall potentials. We have investigated the effects of a position of the surface-binding segment in the chain, the length of the chain, the width of the pore and the bulk phase density on properties of the fluid. We have found that a position of the adsorbing segment in the chain considerably affected a structure of the fluid. The theoretical results are compared with Monte Carlo simulations. The agreement between theoretical predictions and simulation data is excellent.