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Propensity of heavier halides for the water/vapor interface revisited using the Amoeba force field by Lukáš Tůma; Dominik Jeníček; Pavel Jungwirth is a Physics and Astronomy article available to read on EtoBox.

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Molecular dynamics simulations of aqueous sodium halide solutions in slab geometry were performed using the state-of-the-art polarizable Amoeba force field. The present calculations reveal a propensity of halide anions for the water/vapor interface, which correlates with the ionic size and polarizability and, therefore, increases in the series Cl À < Br À < I À . These results are in a quantitative agreement with previous calculations employing much simpler polarizable potentials and are supported by a mounting experimental evidence from photoelectron and non-linear optical and vibrational spectroscopies.

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Author

Lukáš Tůma; Dominik Jeníček; Pavel Jungwirth

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

2005

Language

EN

Field

Physics and Astronomy (Physical Sciences)