Krishna Patel

Curriculum Vitae

PhD Student · Department of Chemical Engineering · IIT Delhi

Atomic scale simulation of carbonaceous materials, polymer–solvent systems, and hydrogen storage.

Education

  1. Jun 2021 – Present

    Doctor of Philosophy (PhD), Chemical Engineering

    Indian Institute of Technology Delhi, India

    Thesis Advisor: Prof. Jayati Sarkar

    Focus: nanoscale simulations, hydrogen storage, carbonaceous materials.

  2. Aug 2019 – Apr 2021

    Master of Technology (M.Tech), Chemical Engineering

    National Institute of Technology Warangal, India

    Thesis Advisor: Prof. Praveen Kumar Bommineni

    CGPA: 7.4/10

    Event-Driven Molecular Dynamics Simulation of Self Assembly of Binary Hard Disks.

  3. 2015 – 2019

    Bachelor of Technology (B.Tech), Chemical Engineering

    Guru Ghasidas University, Bilaspur, India

    CGPA: 8.4/10

    BTP: Reactive extraction of Gallic acid with Tri-n-Butyl Phosphate using rice bran oil and n-Butanol as diluents.

Selected Research Experience

  1. 2025 – Present

    Hydrogen Storage in Graphene and Graphene–CNT Frameworks

    Design and analysis of carbon-based architectures for hydrogen storage using atomistic simulation workflows in LAMMPS.

  2. 2022 – 2025

    Graphene Effects on Atactic Polystyrene in Toluene

    Study of structural and dynamical changes in polymer solution behavior near graphene, including chain metrics and transport observables.

  3. 2020 – 2021

    Self-Assembly of Binary Hard Disks via Event-Driven Molecular Dynamics

    M.Tech thesis work on self-assembly behavior in binary hard-disk systems using event-driven molecular dynamics.

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, GROMACS, NAMD
  • Visualization & analysis: OVITO, VMD, MDAnalysis, Matplotlib
  • Programming: Python (NumPy, pandas), Bash; C++
  • HPC environment