LOCAL STRUCTURAL HETEROGENEITIES IN LIQUID WATER UNDER PRESSURE

We investigate the local structural heterogeneities that may appear in liquid water by studying a model of interacting water pentamers, We f ind local energy minima which we identify with well-defined configurat ions, and advance the hypothesis that one of these configurations may be related to local ''high-density'' structural heterogeneities occurr ing in liquid water when subjected to high pressure. Our results are c onsistent with experimental data on the effect of high pressure on the radial distribution function, and are further tested by molecular dyn amics simulations reported here. (C) 1998 Published by Elsevier Scienc e B,V. All rights reserved.