Elucidation of Aqueous Solution Surface Structure and Its Role in AtomosphericChemical Reaction Process

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Structure of air/aqueous sulfuric acid solution interface, which plays an important role in atomospheric chemical reaction processes, was analyzed by molecular dynamics simulations. Our simulations suggest that the aqueous sulfuric acid solution surface at low concentration condition (0.02x, x : mole fraction) has cation at topmost surface layer region and anion at submonolayer region, which forms relatively strong electric double layer structure induced by the dissociating ions. On the other hand, ions in the surface region at high concentration condition (0.3x), which is a similar concentration to the atomospheric sulfuric acid aerosols, are completely in the first dissociation process of sulfuric acid, as well as the low concentration condition. However the electric double layer structure disappears at the surface, contrary to the low concentration condition. These findings provide a physicochemical basis for the construction of the atmospheric chemical reaction model.