Research Interest

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

An Institution Deemed to be University estd. vide Sec.3 of the UGC Act,1956 under notification # F.12-23/63.U-2 of Jun 18,1964

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BITS Pilani

Research Interest

Research Interest

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