Atomistic Modeling and Simulation
Our
research focuses on gaining better understanding of complex physico-chemical processes in nature such as,
fast ion transport in solids, phase
transitions, melting of
nano-clusters, solvation,
H-bonding,
proton transport
in water,
reaction mechanisms,
swelling
of clay-minerals
etc. We employ variety of atomistic computer simulation
techniques such as, classical and ab-initio molecular dynamics, Monte Carlo, Metadynamics etc in this pursuit.
