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

The structure of water in smooth slit-like pores is studied by means of a p rimitive 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 clu ster and network formation of the associating fluid confined in the pores i s obtained. The change of the aggregate topology from linear chains in case of quasi two-dimensional narrow slits into tetrahedral bulk-like structure s in wider slits is studied by the increase of L. The research provides bas ic knowledge for a theoretical understanding of hydration phenomena at inte rfaces at a molecular level. (C) 1999 Elsevier Science B.V. All rights rese rved.