Characterization of the structural response of a lithiated SiO₂ / Si interface: A reactive molecular dynamics study

We report the results of a computational study regarding the mechanical properties of a lithiated Si/SiO2 interface using reactive molecular dynamics. The study is motivated by an intended application of SiO2-coated Si<br/>nanotubes as fibers in structural batteries with a fiber-reinforced composite architecture while serving as anodes....

Salt concentration dependence of the mechanical properties of LiPF₆/poly(propylene glycol) acrylate electrolyte at a graphitic carbon interface: A reactive molecular dynamics study

This reactive molecular dynamics study explores the salt concentration dependence of the viscoelastic and mechanical failure properties of a poly(propylene glycol)/LiPF₆-based solid polymer electrolyte (SPE) at a graphitic carbon electrode interface. To account for the finite-size effect of interface-confined SPE films, the...

Molecular dynamics modeling of structural battery components

A crosslinked polymer based solid electrolyte prototype material –poly(propylene glycol) diacrylate– is studied using the reactive molecular dynamics force field ReaxFF. The focus of the study is the evaluation of the effects of equilibration and added plasticizer (ethylene carbonate) or anion components on Li ion transport properties in the...