Comparison of orders, structures and anomalies of water: A molecular dynamics simulation study

Abstract

Molecular dynamics simulations of three water models and a heavy water model have been carried out over a wide range of temperatures to investigate the local orders and anomalies of water. Different local orders related to the internal arrangements of water molecules are calculated and compared. It is found that various properties and orders of water at a particular state point as obtained from different water models are different. However, a strong correlation between average number of hydrogen bonds and local structural and orientational orders of water has been observed. A key parameter that determines local orders and properties of water across state points and therefore reconciles results from different water models has been identified.