title: The Effect of Polarizability for Understanding the Molecular Structure of Aqueous Interfaces.
abstract: 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.
authors.affiliation: Pacific Northwest National Laboratory, Richland, Washington 99352, and Lawrence Livermore National Laboratory, Livermore, California 94550.
authors.forename: Collin D
authors.initials: CD
authors.lastname: Wick
authors.affiliation: Pacific Northwest National Laboratory, Richland, Washington 99352, and Lawrence Livermore National Laboratory, Livermore, California 94550.
authors.forename: I-Feng W
authors.initials: IF
authors.lastname: Kuo
authors.affiliation: Pacific Northwest National Laboratory, Richland, Washington 99352, and Lawrence Livermore National Laboratory, Livermore, California 94550.
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Mundy
authors.affiliation: Pacific Northwest National Laboratory, Richland, Washington 99352, and Lawrence Livermore National Laboratory, Livermore, California 94550.
authors.forename: Liem X
authors.initials: LX
authors.lastname: Dang