Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 3, Issue 6, Pages 2002-2010Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct700098z
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A review is presented on recent progress of the application of molecular dynamics simulation methods with the inclusion of polarizability for the understanding of aqueous interfaces. Comparisons among a variety of models, including those based on density functional theory of the neat air-water interface, are given. These results are used to describe the effect of polarizability on modeling the microscopic structure of the neat air-water interface, including comparisons with recent spectroscopic studies. Also, the understanding of the contribution of polarization to the electrostatic potential across the air-water interface is elucidated. Finally, the importance of polarizability for understanding anion transfer across an organic-water interface is shown.
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