The Effect of Polarizability for Understanding the Molecular Structure of Aqueous Interfaces

Collin D Wick; I-Feng W Kuo; Christopher J Mundy; Liem X Dang

doi:10.1021/ct700098z

The Effect of Polarizability for Understanding the Molecular Structure of Aqueous Interfaces

J Chem Theory Comput. 2007 Nov;3(6):2002-10. doi: 10.1021/ct700098z.

Authors

Collin D Wick¹, I-Feng W Kuo¹, Christopher J Mundy¹, Liem X Dang¹

Affiliation

¹ Pacific Northwest National Laboratory, Richland, Washington 99352, and Lawrence Livermore National Laboratory, Livermore, California 94550.

PMID: 26636197
DOI: 10.1021/ct700098z

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.