Contact Info

Biography

Google Scholar

Website: https://multiscalesim.github.io/mlmultisim.github.io/

Education:
Postdoctoral Associate, Mechanical Engineering, Princeton University, 2024
Ph.D., Mechanical Engineering, The Pennsylvania State University, 2021
M.S., Mechanical Engineering, IIT Madras 2018
B.S., Mechanical Engineering, VIT Pune, 2015

Impactful Research Areas:
Sustainability
    Sustainable Materials & Processes
    Renewable Energy
Connectivity
    Digital Engineering

Research Expertise:
Sustainable processes and materials: Polymer Recycling, Biofuel Combustion, Non-equilibrium processes

Dr. Lele uses his expertise in multi-scale simulations (from atomistic to continuum), with a focus on atomistic scale to understand and model novel sustainable processes and materials.

Professional Memberships:
ACS (American Chemical Society)

Recent Publications:
Shi, Z., Lele, A. D., Jasper, A. W., Klippenstein, S. J., & Ju, Y. (2024). Quasi-Classical Trajectory Calculation of Rate Constants Using an Ab Initio Trained Machine Learning Model (aML-MD) with Multifidelity Data. The Journal of Physical Chemistry A, 128(17), 3449-3457

Lele, A. D., Xu, Y., & Ju, Y. (2024). Modelling the effect of surface charging on plasma synthesis of ammonia using DFT. Physical Chemistry Chemical Physics, 26(12), 9453-9461.

Dong, Q., Lele, A. D., Zhao, X., Li, S., Cheng, S., Wang, Y., ... & Hu, L. (2023). Depolymerization of plastics by means of electrified spatiotemporal heating. Nature, 616(7957), 488-494.

Lele, A., Krstic, P., & Van Duin, A. C. (2022). ReaxFF force field development for gas-phase hBN nanostructure synthesis. The Journal of Physical Chemistry A, 126(4), 568-582.

Lele, A., Kwon, H., Ganeshan, K., Xuan, Y., & van Duin, A. C. (2021). ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel. Fuel, 297, 120724.