Ion interactions with surfaces and interfaces underlie specific ion effects on chemical assembly in aqueous solutions.  The propensity of ions for surfaces and interfaces has thus been a subject of great recent interest in the physical chemistry community.  The driving forces for ion adsorption, which need to be understood in order to develop general predictive theories of ion-surface interactions, are still being worked out.  In this talk, I will present results from our molecular dynamics simulations of atomic ions (alkali cations and halide anions), in bulk water and in the vicinity of the air-water interface, with a focus on the thermodynamics of ion adsorption, specifically, the potential of mean force and its decomposition into entropic and enthalpic contributions, and a further decomposition of the latter into ion-ion, ion-water and water-water interactions.  The results will be discussed in the context of recent spectroscopic experiments and developments in dielectric continuum theory.

Thermodynamics of ion adsorption at the air-water interface

243rd National Meeting (2012)

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