A Non-Polarizable Three-Site Water Model Reproduces the Density Anomaly of the Liquid

摘要

Computer-efficient three-site water models work with accuracy sufficient to describe the main properties of substance. However, to describe peculiar properties of water, such as the liquid density anomaly at 4 degrees C, multi-site models are used. Nonetheless, it can be shown that a three-site model is capable to reproduce the density anomaly as well as correct values for a number of other properties such as dielectric permittivity, heat of vaporization, self-diffusion coefficient, and valence properties.