First results from the interaction between hydroxyl radicals and condensed water droplets: A spin-polarized DFT-MD study

Degradation and adsorption of SF6 decomposition components using AlN nanocones: a combined DFT and ab initio molecular dynamics study

“…32 This approach enables the simulation of multiple interactions among molecules, leading to a more comprehensive and accurate depiction of the system, as demonstrated in our previous studies. 33–37 By utilizing a combination of AIMD and DFT simulations, this study aims to advance our understanding of the adsorption and degradation processes of SF 6 decomposition compounds by AlNNCs, considering the complex interactions. It's important to note that, due to oxygen's high electronegativity and the inclination of aluminum nitride (AlN) to favor oxygen over hydrogen, our research will primarily concentrate on examining the adsorption of SO 2 , SOF 2 , and SO 2 F 2 .…”