Monte Carlo studies of liquid water

Abstract

Computer simulation studies are reported for the Rowlinson and Ben-Naim and Stillinger models of water-water interactions. Particular attention is given to the effects of altering the size of the system and to accounting for some long-range interactions by including the Onsager reaction field. It is shown that both models give a good qualitative account of the structure of liquid water but that neither is able to describe the high dielectric constant. A particularly sensitive property, the dipole-dipole correlation function, demonstrates the problems encountered in truncating the water interactions. Good agreement between the Rowlinson potential and a modified Hartree-Fock calculation suggests that the Rowlinson model is more accurate than the Ben-Naim and Stillinger form.