A Reactive Molecular Dynamics Simulation Study of Single-Electron Reduction Pathways
The Smith Group, at the University of Utah, has identified reaction products of the single-electron reduction of ethylene carbonate (EC), an important component in lithium-ion battery electrolytes. Reactive force field (ReaxFF) simulations were used to discover the fate of EC, which provides insight into the structure of the solid electrolyte interphase (SEI) – a thin film covering carbon anodes that limits the charge/discharge rate. Reactive force fields allow for the making/breaking of chemical bonds during classical molecular dynamics simulations. Because electronic degrees of freedom are treated in a simplified manner, these reactive molecular dynamics (RMD) simulations allow for the study of chemical reactions in much larger collections of molecules over much longer times than can be studied using ab initio methods.