Monte Carlo simulations of primitive water in planar slits with molecularly rough walls: surface self-organization

The behaviour of primitive water confined to molecularly rough slit-like po res is simulated by Metropolis MC in a NVT ensemble. Two models of molecula r roughness are introduced covering the smooth pore walls by discrete surfa ce molecules. One model called 'hydrophobic', restricts the surface-surface and the surface-fluid potentials to hard-core interactions only. The other model called 'hydrophilic', additionally takes into account associative su rface-surface and water-surface interactions. The interplay between the self-organized molecular roughness of the pores a nd the network structure of primitive water in these confinements is studie d in detail for several slit widths. Based on these results problems concerning the defining geometrical propert ies of molecularly rough pores are discussed on a molecular level in terms of the local densities and packing fractions of the surface and fluid parti cles as well as the topology of the formed molecular clusters and networks. (C) 2001 Elsevier Science B.V. All rights reserved.