Classical molecular dynamics simulations and ab initio calculations are used to study adsorption and hydration properties of haloalkanes at air-water and air-ice interfaces. The investigated species include monosubstituted chloro-, bromo-, and iodoalkanes of the alkyl chain length from one to five carbon atoms as well as multi-substituted chloro- and bromomethanes. The results show strong propensity of haloalkanes for interfacial hydration, and reveal detailed structural information about the (incomplete) hydration of different haloalkane species adsorbed at the surface of water and ice. Implications of enhanced haloalkane interfacial concentrations in systems with large surface area per unit volume, such as air bubbles dispersed in water or water droplets dispersed in air, and the significance of preferred molecular orientation and hydration patterns for heterogeneous (photo)chemical processes involving haloalkanes adsorbed on the surface of atmospheric aerosol droplets or ice particles will be discussed.

Haloalkanes at air�water and air�ice interfaces: A computational study with implications in atmospheric chemistry and water treatment

247th National Meeting (2014)

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