# Molecular Insight into the Processes and Mechanisms of N2 Adsorption and Accumulation at the Hydrophobic Solid/Liquid Interface

## TL;DR

This study uses simulations to explain how nitrogen gas accumulates at hydrophobic solid-liquid interfaces, revealing a two-step process involving water displacement and gas clustering.

## Contribution

The paper provides a novel molecular-level understanding of gas adsorption mechanisms at hydrophobic interfaces through detailed simulations.

## Key findings

- Water molecules are essential for N2 adsorption and aggregation on solid surfaces.
- N2 adsorption occurs in two stages: initial water displacement followed by N2 self-accumulation.
- Gas accumulation at hydrophobic interfaces involves a loosely arranged water layer before N2 clustering.

## Abstract

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 N2) 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 N2 molecules on solid surfaces. N2 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 N2 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 N2 molecule adsorption and accumulation at the hydrophobic solid/liquid interface involves initial adsorption to the solid surface, displacing water molecules, followed by N2 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.