AKHIL REDDY PEEKETI

I am a Postdoctoral Associate at Los Alamos National Laboratory, where I use electronic-scale simulations to design and understand advanced electrocatalysts for fuel cells and electrolyzers. My core expertise lies in developing computational frameworks that bridge multiple scales - from quantum mechanics to continuum models - to address complex challenges in energy conversion and materials design.

My research combines a wide range of modeling techniques, including Density Functional Theory (DFT), Finite Element Method (FEM), Molecular Dynamics (MD), and Discrete Element Method (DEM). I am particularly interested in connecting atomistic insights to mesoscale and macroscopic behavior to guide experimental design and accelerate technology development. At LANL, I focus on the electronic structure and electrochemical performance of transition metal catalysts, exploring oxidation states, charge transfer, and surface energetics under realistic operating conditions.

During my Ph.D. at IIT Madras, I developed custom multiphysics simulation tools to model the thermo-chemo-mechanical behavior of light-responsive liquid crystal polymer actuators. My work extended to granular thermal systems, where I designed hierarchical FEM-DEM models to simulate heat transfer in packed beds relevant to nuclear and energy storage applications. I also built machine learning-based surrogate models and analytical formulations to enable fast yet accurate predictions. 

A key strength of my research is the calibration of simulation parameters using experimental data to reveal the underlying physics driving observed behavior. I have collaborated with international research groups across Germany, the Netherlands, and the U.S., and my work has been recognized through peer-reviewed publications, invited talks, and conference presentations.

My research has appeared in journals such as Advanced Materials, Applied Physics Reviews, ACS Applied Materials & Interfaces, Journal of Applied Physics, The Journal of Chemical Physics, Mechanics of Materials, Soft Matter, Chemical Communications, Fusion Engineering and Design, Computational Particle Mechanics, Granular Matter, and ChemistryOpen.

I am proficient in a broad set of simulation and analysis tools, including VASP, Quantum ESPRESSO, MATLAB, LAMMPS, Materials Studio, Abaqus (with user subroutines), ANSYS (Fluent, CFX, Structural), COMSOL Multiphysics, Aspen Plus, Simulink, Tecplot, and various CAD tools (Inventor, Parametric CREO). I frequently use Python and Fortran for scripting and code development, and maintain organized documentation using LaTeX and Microsoft Office.

At the core of my work is a passion for using simulations not just to explain - but to engineer - the next generation of materials and manufacturing processes.