Molecular Insight into the Processes and Mechanisms of N Adsorption and Accumulation at the Hydrophobic Solid/Liquid Interface.

In this study, molecular dynamics (MD) simulations were employed to elucidate the processes and underlying mechanisms that govern the adsorption and accumulation of gas (represented by N) at the hydrophobic solid-liquid interface, using the GROMACS program with an AMBER force field. Our findings indicate that, regardless of surface roughness, the presence of water molecules is a prerequisite for the adsorption and aggregation of N molecules on solid surfaces. N molecules dissolved in water can cluster even without a solid substrate. In the gas-solid-liquid system, the exclusion of water molecules at the hydrophobic solid-liquid interface and the adsorption of N molecules do not occur simultaneously. A loosely arranged layer of water molecules is initially formed on the hydrophobic solid surface. The two-stage process of N molecule adsorption and accumulation at the hydrophobic solid/liquid interface involves initial adsorption to the solid surface, displacing water molecules, followed by N accumulation via self-interaction after saturating the substrate's surface. The process and underlying mechanisms of gas adsorption and accumulation at hydrophobic solid/liquid interfaces elucidated in this study offer a molecular-level understanding of nano-gas layer formation.