Ion behavior near aqueous interfaces with air, biomolecules, and solid surfaces plays an important role in a wide variety of physicochemical processes relevant to environmental, biological, and materials chemistry and physics.  Motivated by questions concerning the role of surfaces in heterogeneous chemical processes occurring in atmospheric aerosol particles, about fifteen years ago we undertook a series of simulation studies of the aqueous-air interfaces of solutions of inorganic salts.  Our simulations, which predicted that certain ions adsorb to the solution-air interface, contrary to long-standing conventional wisdom, were part a renaissance of interest in ion behavior at aqueous interfaces within a large community of experimental and theoretical scientists.  In this talk I will survey progress in the understanding of ion behavior at aqueous-air interfaces, beginning with our initial observations and their experimental validation, and proceeding to subjects of current interest, including specific anion and cation effects, the propensities of the water ions (hydronium and hydroxide) for the air-water interface, the driving forces for ion adsorption, and prospects for the development of general theories of ion adsorption at aqueous interfaces.

Ion behavior at the interfaces between air and aqueous electrolyte solutions: Lessons learned from molecular dynamics simulations

248th National Meeting (2014)

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