Exploring Structure and Properties of Water Through Molecular Simulations

Water, despite being a simple molecule, is arguably the most important liquid on earth. Many properties of water are anomalous and are not in line with general theories of the liquid state of matter. These exceptional properties make it a well sought-after subject to scientific scrutiny.
Even though modelling water has been of interest to the scientific community and some models have been developed to capture certain properties, water has remained an enigma, especially in molecular simulations. However, most of the exceptional properties of water are attributed to 'hydrogen bonding' which is a molecular level phenomenon, thereby rendering molecular simulations an efficient tool to model and understand the structure and properties of water.

The ability of water to form hydrogen bonds is believed to be the most important property responsible for its many anomalous behaviors, giving it exceptional properties and roles to play beyond being a passive solvent. These behaviors are proposed to be modelled with molecular dynamics simulations, laying emphasis on the structure and properties of water.