Dataset for: Molecular Modeling of Green Leaf Volatile Methyl Salicylate on Atmospheric Air/Water Interfaces

Dataset supporting the publication dx.doi.org/10.1021/jp4029694. Molecular Modeling of Green Leaf Volatile Methyl Salicylate on Atmospheric Air/Water Interfaces. Representative GROMACS input files used in the simulations reported in this paper. We investigated the adsorption of a green leaf volatile (GLV) compound, Methyl salicylate (MeSA), on atmospheric air/water interfaces at 298 K using thermodynamic integration (TI), potential of mean force (PMF) calculations, and classical molecular dynamics (MD) simulations. Our molecular models can reproduce experimental results of the 1-octanol/water partition coefficient of MeSA. A deep free energy minimum was found for MeSA at the air/water interface, which is mainly driven by energetic interactions between MeSA and water. At the interface, the oxygenated groups in MeSA tend to point toward the water side of the interface, with the aromatic group of MeSA lying farther away from water. Increases in the concentrations of MeSA lead to reductions in the height of the peaks in the MeSA−MeSA g(r) functions, a slowing down of the dynamics of both MeSA and water at the interface, and a reduction in the interfacial surface tension. Our results indicate that MeSA has a strong thermodynamic preference to remain at the air/water interface, and thus chemical reactions with atmospheric oxidants are more likely to take place at this interface, rather than in the water phase of atmospheric water droplets or in the gas phase.