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 pores is simulated by Metropolis MC in a NVT ensemble. Two models of molecular roughness are introduced covering the smooth pore walls by discrete surface molecules. One model called `hydrophobicʹ, restricts the surface–surface and the surface–fluid potentials to hard-core interactions only. The other model called `hydrophilicʹ, additionally takes into account associative surface–surface and water–surface interactions. terplay between the self-organized molecular roughness of the pores and the network structure of primitive water in these confinements is studied in detail for several slit widths. on these results problems concerning the defining geometrical properties of molecularly rough pores are discussed on a molecular level in terms of the local densities and packing fractions of the surface and fluid particles as well as the topology of the formed molecular clusters and networks.