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
- Metadynamics
in this pursuit.