51²è¹Ýapp

I am interested in investigating the hidden structure and the dipole moment distribution in liquid water and ice. Water is a polar molecule that interacts primarily via short-ranged hydrogen bonds. These strong directional hydrogen bonds adopt local tetrahedral geometries about each water molecule on average, and this leads water to be more ordered than other liquids.

My research is mainly focused on to computationally explore the relative limits of water ordering by crafting and simulating various highly ordered crystalline ice phases and less ordered liquid water systems. This also involves quantifying the extended interaction geometries by enumerating the ring statistics formed by hydrogen bond paths in pure water as well in the presence of hydrophobic particles. This further leads to studying the kinetics and molecular level mechanism of ice crystal growth. Additionally, I am interested in understanding the variability of water's dipole moment and build detailed moment distributions in response to various structural and environmental factors.