Molecular level modeling of batteries
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Authors
Basu, Swastik
Issue Date
2019-12
Type
Electronic thesis
Thesis
Thesis
Language
ENG
Keywords
Aeronautical engineering
Alternative Title
Abstract
Our study points to the key roles played by bonding covalency and structural disorder in giving rise to brittle and ductile regimes over the course of cycling a-Si electrode. Additionally, a novel reactive atomistic model is developed to study the continuum regimes of chemo-mechanical crack growth in brittle amorphous regimes, using a modified Lennard-Jones based pairwise force field. Finally, a combined molecular dynamics and Monte Carlo approach towards simulating key redox mechanisms of deposition and dissolution at battery interfaces is implemented, with design MD simulations to study minimum model of charge/discharge of an electrochemical cell.
Description
December 2019
School of Engineering
School of Engineering
Full Citation
Publisher
Rensselaer Polytechnic Institute, Troy, NY