Research Interests:

• 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.

Skills:

• Molecular Dynamics Simulation, Matlab, C++, LAMMPS, GROMACS, Schrödinger, VMD, Avogardo, Packmol, Gaussian