Sungwook Hong

TL;DR: The reactive force field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties as mentioned in this paper, but it is often too computationally intense for simulations that consider the full dynamic evolution of a system.

TL;DR: In this article, the authors performed ReaxFF-molecular dynamics simulations of the oxidation of aluminum nanoparticles (ANPs) at three different temperatures (300, 500, and 900 K) and two different initial oxygen densities (0.13 and 0.26 g/cm3) to elucidate the mechanism of oxidation kinetics of the ANPs and to study the oxidation states in the oxide layer.

TL;DR: In this article, a ReaxFF reactive force field for Al/C interactions was developed to investigate carbon coating and its effect on the oxidation of aluminum nanoparticles (ANPs).

TL;DR: It is demonstrated that the optical ignition and combustion properties of micron-sized Al particles were greatly enhanced by adding only 20 wt % of graphene oxide (GO), which has much lower density and therefore could improve energetic properties without sacrificing Al content.

TL;DR: An atomic-scale mechanistic analysis of the initial sulfidation process on MoO3 surfaces using first-principles-informed ReaxFF reactive molecular dynamics (RMD) simulations provides valuable input for guided rational synthesis of MoS2 and other TMDC crystals by the CVD process.