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 find local energy minima which we identify with well-defined configurations, and advance the hypothesis that one of these configurations may be related to local “high-density” structural heterogeneities occurring in liquid water when subjected to high pressure. Our results are consistent with experimental data on the effect of high pressure on the radial distribution function, and are further tested by molecular dynamics simulations reported here.