Water is the most important chemical compound in the planet. Water as a fluid shows numerous anomalous properties, and “No one really understands water”. Hydrogen-bonding is believed playing a central role in understanding water.
Research on water needs to properly consider about its structure and hydrogen bonding in multi-scales of time and space. The project aims to investigate and develop a suitable molecular simulation framework for studying water structure under various circumstances.
In order to achieve this goal, the hydrogen-bonding structure in pure water will be checked. Methodologies will be proposed for consistently checking if a hydrogen-bonding is formed or not, and if the hydrogen-bonding structure is ordered in long range or not, in molecular simulations. And molecular simulations will also be conducted to study how the structure of water is affected by different conditions and co-existing compounds. Furthermore, molecular simulations and classical density functional theory will be developed to study how the structure of water is affected when contact with solid surface, around or inside nano-particles.