Abstract
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.
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