Towards understanding water: simulation of modified water models

Abstract

The unusual properties of liquid water have been attributed to factors includinghydrogen bonds, the presence of a local tetrahedral network, or the high numberdensity. Most of the properties of water can be reproduced in simulations usingsimple potential models with site–site pairwise interactions. Although in real waterthe factors listed above cannot be separated, one may construct liquids frommodified water models (‘not-waters’) in which these factors are altered independentlyin a controlled way. With various collaborators we have studied the changes inliquid properties, anomalies and solvation which result from various modifications.