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PhD Student · Department of Chemical Engineering · IIT Delhi
Hi, I'm Krishna Patel.
I use atomic-scale simulations to study hydrogen storage in carbon-based materials. My current work focuses on graphene oxide and graphene-CNT pillared frameworks.
Knack for breaking things (and fixing them)
Recent highlights
Recent publication
"Effect of Graphene on the Conformation and Dynamics of Atactic Polystyrene in Toluene" was published in Journal of Molecular Modeling, 32(3), 75 (2026).
Hydrogen storage on modified graphene and CNTs
Exploring how GO sheet size and oxidation ratio change adsorption capacity using grand canonical Monte Carlo & classical molecular dynamics simulation with LAMMPS.
Teaching & outreach
- Teaching Assistant for CLL113 (Numerical Methods) at IIT Delhi (year 2023, 2024, 2025).
- Creator of the NanoscaleModeling YouTube channel with tutorials on molecular dynamics fundamentals.
Experience
Simulation
LAMMPS, Materials Studio, GROMACS, NAMD
Analysis
MDAnalysis, OVITO, VMD, pandas, numpy, matplotlib
Force fields & modelling
ReaxFF, AIREBO, COMPASSII (Materials Studio)
Others
Conda, Docker, Jekyll, GitHub Pages, HPC (MPI/CUDA builds)
Currently learning
Data structures and algorithms (DSA)