Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization.

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Authors

VAZDAR Mario PLUHAŘOVÁ Eva MASON Phil E VÁCHA Robert JUNGWIRTH Pavel

Year of publication 2012
Type Article in Periodical
Magazine / Source Journal of Physical Chemistry Letters
MU Faculty or unit

Central European Institute of Technology

Citation
Web http://pubs.acs.org/doi/abs/10.1021/jz300805b
Doi http://dx.doi.org/10.1021/jz300805b
Field Physical chemistry and theoretical chemistry
Keywords ions; aqueous interface; charge scaling; molecular dynamics; polarizability
Description The affinity of halide anions to the water/oil interface is investigated using molecular dynamics simulations effectively accounting for polarization effects by an electronic continuum correction, which is practically realized via rescaling of the ionic charges. This simple and computationally efficient correction to nonpolarizable simulations is suited for electronically homogeneous media, and we show that it works well also for the water/oil interface, which exhibits practically no electronic discontinuity. Consequently, for this interface, the current simulations give interfacial affinities of halide anions, which are consistent with experiment and previous explicitly polarizable calculations. For the water/vapor interface, however, the present method overestimates the anionic surface affinities, which can be traced back to the abrupt change in the electronic part of the relative permittivity upon moving from the liquid to the gas phase.
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