- First-principles molecular dynamics simulations performed by Sebastien Hamel and collaborators predict that most of the water in Ice Giant planets such as Neptune and Uranus is in a superionic phase.
- Direct quantum simulation of self irradiated silicon by Alfredo Correa shows a mechanism of electron excitations by which a gap state ferries electrons from the valence to conduction band.
- Recent work by QSG members Joel Varley and Vince Lordi establishes a strong correlation between device process conditions, surface chemistry, and electronic structure with the goal of further optimizing the long-term stability and radiation response of TlBr-based detectors.
- Artur Tamm and Alfredo Correa have developed a novel type of dynamics to model electron-ion coupling at the atomic scale in both solids and liquids with collective vibrational modes, including the effects of electronic excitations. The model has been incorporated seamlessly into molecular dynamics simulations to correctly predict the aftermath of ionizing radiation events, including electronic energy dissipation, phonon relaxation lifetimes, and temperature equilibration processes.
- QSG members Mitchell Ong and Vince Lordi use first principles molecular dynamics to examine the solvation and diffusion of Li ions in different bulk organic Li-ion battery electrolytes. They find that the strength of ion solvation is correlated with the magnitude of its diffusion coefficient.