Research
Molecular simulations for energy storage and soft matter.
Research snapshot
My research explores how atomic/molecular interactions drive macroscale properties in soft matter systems and advanced carbon materials.
- Molecular dynamics simulations of polymers and carbon materials (2022–2025: graphene effects on atactic polystyrene in toluene)
- Hydrogen storage on graphene and carbon based systems (2025–present: graphene and graphene–CNT frameworks)
- Force-field validation (ReaxFF, AIREBO) with stress–strain characterization
- Adsorption energetics, gravimetric and volumetric capacity calculations
- Event-driven molecular dynamics of binary hard-disk self-assembly (2020–2021)
Selected collaborations & support
- Schrödinger Institute scholarship for Molecular Modeling for Materials Science Applications: Organic Electronics (Oct 2023).
- Internal collaborations with the Soft Matter Lab, IIT Delhi.
Research Skills
- Classical atomistic molecular dynamics
- Reactive and empirical force fields (ReaxFF, AIREBO, COMPASS)
- Grand canonical Monte Carlo (fix gcmc) and adsorption workflows
- Polymer chain metrics and transport: Rg, end-to-end, MSD, diffusivity
- Hydrogen storage analysis: binding-energy distributions, gravimetric/volumetric metrics
Technical Skills
- OS: Linux, macOS, Windows
- Simulation software: LAMMPS, Materials Studio (Forcite), GROMACS, NAMD
- Visualization & analysis: OVITO, VMD, MDAnalysis, Matplotlib
- Programming: Python (NumPy, pandas), Bash, C++, High-Performance Computing
- Experiment related: 3D Printing, Spin coating