Modern ionic liquids (ILs) are novel materials that are being scrutinized for their uses in energy efficient devices e.g. electrochemical cell, super capacitors etc. Our group uses the means of molecular dynamics simulations and concepts of statistical thermodynamics in order to understand the microscopic structure of ionic liquids in bulk and at interface. We also focus on the study of IL + solvent mixtures and effect of external stimuli such as pressure, temperature and potential on the structure of ionic liquids.

Deep eutectic solvents (DESs) are an emerging class of multicomponent liquids, sharing several physicochemical properties with ionic liquids. In our group, we focus on exploring the structural and dynamic aspects of various DESs by using MD simulation techniques. Appreciating the behaviour of these solvents in neutral and charged confinement is also a part of our research.

We carry out multiscale molecular dynamics simulations to examine the effects of concentration and chemical nature of amphiphilic compounds on the structure and stability of homogeneous and heterogeneous lipid bilayers.