MIXTURES OF ASSOCIATING AND NONASSOCIATING CHAINS ON ACTIVATED SURFACES - A MONTE-CARLO APPROACH

The behavior of mixtures of associating and non-associating chains confined in pores with activated surfaces is studied by means of molecular simulation. The fluid molecules are modeled as a chain of four tangent Lennard-Jones spheres. Some of the chains have an additional associating square-well site placed in an end sphere. The activated surfaces of the slit pore are modeled via an integrated Lennard-Jones (10-4-3) potential with specific association sites protruding from the surface. We present Gibbs ensemble Monte Carlo simulation results for the partitioning of mixtures of chains in the bulk and confined phases for this particular model. The chain-wall association governs the adsorption behavior of the system. The preferential adsorption of associating chains is seen to strongly depend on temperature and pore width. Selectivities obtained are in the range of those seen in experiments of alkane-alkanol mixtures.