Li Bao, Su Dan
College of Mining Engineering, Taiyuan University of Technology, Taiyuan 030024, China.
Molecules. 2024 Jun 6;29(11):2711. doi: 10.3390/molecules29112711.
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.
在本研究中，使用带有AMBER力场的GROMACS程序，通过分子动力学（MD）模拟来阐明控制气体（以N表示）在疏水固液界面吸附和积累的过程及潜在机制。我们的研究结果表明，无论表面粗糙度如何，水分子的存在是N分子在固体表面吸附和聚集的先决条件。溶解在水中的N分子即使没有固体底物也能聚集。在气-固-液系统中，疏水固液界面处水分子的排斥和N分子的吸附不会同时发生。疏水固体表面最初会形成一层排列松散的水分子。N分子在疏水固/液界面吸附和积累的两阶段过程包括：首先吸附到固体表面，取代水分子，然后在底物表面饱和后通过自相互作用进行N积累。本研究中阐明的气体在疏水固/液界面吸附和积累的过程及潜在机制，为纳米气体层的形成提供了分子层面的理解。
