Justin B. Hooper

TL;DR: Absence of a lamellar X-ray reflection at wavevector q ∼ 2π/d or its harmonics in synchrotron-based scattering experiments indicates that this periodic structure is achieved with no detectable associated modulation of the electron density, and thus has nematic rather than smectic molecular ordering.

TL;DR: In this paper, the authors investigated the properties of two model solid electrolyte interphase (SEI) components using molecular dynamics simulations and a hybrid MD-Monte Carlo (MC) scheme.

TL;DR: Though the individual correlations among different ion types exhibit a clear concentration dependence, their net effect is nearly constant throughout the entire concentration range, resulting in approximately equal transport and transference numbers, despite a monitored cross-over from carbonate-based lithium coordination to a TFSI-based ion coordination.

TL;DR: In this article, a methodology is developed which permits the simulation to be taken out of the iterative loop, and the calculation of the self-consistent, medium-induced potential, or field, is decoupled from the simulation.

TL;DR: It is demonstrated that the Hugoniostat method is suitable for studying shock compression in atomic-scale models of energetic materials without the necessity to consider the extremely large simulation cells required for an explicit shock wave simulation.