Bobby G. Sumpter

TL;DR: In this paper, the adsorption of methane on MgO(100) was examined using extensive first-principles DFT methods combined with inelastic neutron scattering.

TL;DR: In this article, an integrated investigation of liquid crystal (LC) oligomers that combines experiments and molecular dynamics simulations to obtain a detailed understanding of the molecular struc... is described.

TL;DR: In this article , a decision tree based reinforcement learning (RL) strategy is proposed to solve the problem of continuous action space problems. But, it is not applicable to many other physical science problems involving search over continuous action spaces.

TL;DR: Molecular dynamics simulation results for a prototypical SIL of lithium triglyme bis(trifluoromethanesulfonyl)imide sandwiched between electrified surfaces suggest that the electrochemical reduction of Li+ ions should be facilitated by the structural distortion, which suggests that the rational design of new SIL electrolytes should be considered.

TL;DR: In this paper, the atomic details of disordering in superheated polymethylene crystals have been studied using molecular dynamics simulations, showing that superheating causes a quick development of large-scale disorder throughout the crystal, including reorientation, translation and the destruction of crystal symmetry, followed ultimately by surface melting.