Computational modeling of nanomaterials and biomaterials for energy and environmental applications
Coarse Grained Model development and application: Coarse-grained model development of cellulose and other biomaterials using multi-scale modeling framework to perform computer experiments at realistic length and time scales.
Studying cellulose for e-paper application: Applying Coarse Grained models to study morphology of paper based batteries.
Ion diffusion in Biological nanochannels: a) To study ionic conductivity in the nanocellulose membranes. b) Understanding polymer-drug interaction and its effects on drug diffusion.
Studying thermal conductivity and moisture uptake in cellulose nanomaterial based foams and aerogels using Grand Canonical Monte Carlo Simulations and Non-equilibrium molecular dynamics simulation.