标题：Understanding the properties of methanesulfinic acid at the air-water interface
作者：Lv, Guochun; Zhang, Heng; Wang, Zehua; Wang, Ning; Sun, Xiaomin; Zhang, Chenxi; Li, Mei
作者机构：[Lv, Guochun; Wang, Zehua; Wang, Ning; Sun, Xiaomin] Shandong Univ, Environm Res Inst, Jinan 250100, Shandong, Peoples R China.; [Zhang, Heng] Shand 更多
通讯作者：Sun, Xiaomin;Sun, XM;Li, M;Li, M
通讯作者地址：[Sun, XM]Shandong Univ, Environm Res Inst, Jinan 250100, Shandong, Peoples R China;[Li, M]Jinan Univ, Inst Mass Spectrometer & Atmospher Environm, Gua 更多
来源：SCIENCE OF THE TOTAL ENVIRONMENT
关键词：Methanesulfinic acid; Air-water interface; MD simulations; Free energy;; Hydration status
摘要：Methanesulfinic acid (MSIA), an organic sulfur compound, is mainly produced in the oxidation process of dimethyl sulfide in the atmosphere. The properties of MSIA at the air-water interface were studied using molecular dynamics (MD) simulations. The result shows that the lowest system free energy is located at the interface. Because the free energy difference between the interface and water phase is 3.2 kJ mol(-1), the MSIA molecule can easily get out of the free energy well and travel to water phase by the thermal motion, leading to only a 21% probability of its occurrence at the interface. The MSIA molecule tends to tilt at the interface with the sulfino group (-S (O)-OH) pointing toward the water phase. The feature of hydration status at the air-water interface may be favorable to the heterogeneous oxidation of MSIA. (C) 2019 Elsevier B.V. All rights reserved.