Atomistic Modeling and Simulation
My research interest has been stimulated by a variety of intriguing phenomena such as melting of nano-clusters, fast ion transport and phase transitions in solids, solvation, H-bonding, proton transport in water, reaction mechanisms, swelling of clay-minerals etc.
Unraveling the complex atomic motion in matter holds the key to the understanding of such physico-chemical processes in nature. Computer simulation technique forms one of the most powerful tools of modern science that offers the much desired nanoscopic description of matter in great details. Primarily, I employ atomistic computer simulation techniques such as,
- Molecular dynamics
- Monte Carlo
in this pursuit.