Molecular dynamics was used to quantify the role of the size, charge and polarisability of F -, Cl -, Br -, I -and Na + ions in their distribution in the water/vapour interface system. Our results show that the larger polarizable anions I -and Br -is attracted to the surface which is traced back to surface-modified ion hydration, while the F -was repelled from the interface and the Cl -occupied the total volume of the water slab. Moreover, by artificially increasing the ions charge, anions were localized to the center of the water slab. These results demonstrate that the effect of polarizability cannot be neglected in the transport mechanism.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.