Monte Carlo simulation of primitive water in slit-like pores:: networks and clusters

The structure of water in smooth slit-like pores is studied by means of a primitive molecular model of associating fluids due to Nezbeda and Smith [W.R. Smith, I. Nezbeda, J. Chem. Phys. 81 (1984) 3694]. MC simulations in an NVT ensemble are performed for different slit widths L ranging from one to about three diameters of the water molecule. Detailed information about cluster and network formation of the associating fluid confined in the pores is obtained. The change of the aggregate topology from linear chains in case of quasi two-dimensional narrow slits into tetrahedral bulk-like structures in wider slits is studied by the increase of L. The research provides basic knowledge for a theoretical understanding of hydration phenomena at interfaces at a molecular level. (C) 1999 Elsevier Science B.V. All rights reserved.