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....

A Molecular-Dynamics Study of Size and Chirality Effects on Glass-Transition Temperature and Ordering in Carbon Nanotube-Polymer Composites

Molecular-dynamics simulations of single-walled carbon nanotubes (CNTs) embedded in a coarse-grained amorphous monodisperse polyethylene-like model system have been carried out. The roles of nanotube diameter and chirality on the physical and structural properties of the composite are thoroughly discussed for several CNTs with different...