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@article{988350, author = {Vazdar, Mario and Pluhařová, Eva and Mason, Phil E and Vácha, Robert and Jungwirth, Pavel}, article_location = {WASHINGTON}, article_number = {15}, doi = {http://dx.doi.org/10.1021/jz300805b}, keywords = {ions; aqueous interface; charge scaling; molecular dynamics; polarizability}, language = {eng}, issn = {1948-7185}, journal = {Journal of Physical Chemistry Letters}, title = {Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization.}, url = {http://pubs.acs.org/doi/abs/10.1021/jz300805b}, volume = {3}, year = {2012} }
TY - JOUR ID - 988350 AU - Vazdar, Mario - Pluhařová, Eva - Mason, Phil E - Vácha, Robert - Jungwirth, Pavel PY - 2012 TI - Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization. JF - Journal of Physical Chemistry Letters VL - 3 IS - 15 SP - 2087–2091 EP - 2087–2091 PB - American Chemical Society SN - 19487185 KW - ions KW - aqueous interface KW - charge scaling KW - molecular dynamics KW - polarizability UR - http://pubs.acs.org/doi/abs/10.1021/jz300805b L2 - http://pubs.acs.org/doi/abs/10.1021/jz300805b N2 - 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. ER -
VAZDAR, Mario, Eva PLUHAŘOVÁ, Phil E MASON, Robert VÁCHA and Pavel JUNGWIRTH. Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization. \textit{Journal of Physical Chemistry Letters}. WASHINGTON: American Chemical Society, 2012, vol.~3, No~15, p.~2087–2091. ISSN~1948-7185. Available from: https://dx.doi.org/10.1021/jz300805b.
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