Study on the Transport Properties of SO 2 and NO at the Interface of H 2 O 2 Solutions Using Molecular Dynamics

• Published in: The journal of physical chemistry. B 2024-05, Vol.128 (18), p.4525-4536
• Main Authors: Lin, Mingqi, Tian, Bobing, Huang, Ren, Xiao, Chao
• Format: Article
• Language: English
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/acs.jpcb.4c00013

Gas-liquid interfaces have a unique structure different from the bulk phase due to the complex intermolecular interactions within them and are regarded as barriers that prevent gases from entering solution or as channels that affect gas reactions. In this study, the adsorption and mass-transfer mechanisms of sulfur dioxide and nitric oxide at the gas-liquid interface of a H O solution were comprehensively analyzed using molecular dynamics (MD) simulations. The analysis on molecule angle showed that H O molecules tended to align parallel to the solution surface on the surface of the H O solution. Regardless of whether the gas was adsorbed on the surface of the solution or not, H O molecules were always perpendicular to the interface of the solution. The analysis on molecule angle and radial distribution function revealed that the H atoms of H O molecules had a corresponding turn, and SO molecules were greatly affected by the attraction of H O molecules during the adsorption of gas molecules on the interface. Steered MD was utilized to investigate the mass-transfer process of SO and NO molecules across the gas-liquid interface. The S atoms of SO molecules were significantly influenced by H O molecules, while the O atoms of NO molecules gradually transitioned from the gas phase to the liquid phase. The results provided information on how gas molecules interacted with the surface of the solution and the specific details of the molecular orientation at the solution surface.