PNNL

Abstract

Understanding the composition of aqueous interfaces, and the mechanism for ion transport across them is of fundamental importance for biological, environmental, and industrial processes. Molecular dynamics simulations, using the potential of mean force technique serves as a technique to map out the free energy profile across interfaces. In some cases, where the free energy of ion transfer is known experimentally between two phases, the potential of mean force technique can allow validation of the simulation results against experiment for this property. In addition, the inclusion of polarizability in the interaction potential can be of paramount importance for understanding interfacial properties and the ion transfer mechanism in interfacial environments. This review discusses some of the recent studies of ion transport across aqueous interfaces, and gives insights on the ion transport mechanism and why certain interfacial behavior is observed. This work was supported by the Office of Basic Energy Sciences of the Department of Energy, in part by the Chemical Sciences program and in part by the Engineering and Geosciences Division. The Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.