PNNL

Abstract

In this paper, I present a review of the application of molecular dynamics simulation methods, including which polarizable potential models were used to describe interactions among species, to a variety of chemical and physical processes in solutions and at interfaces. The main emphasis of the review is on recent advances in the understanding of ion solvation, molecular association, and molecular solvation at liquid interfaces. The molecules discussed range from monovalent ions to molecular ions such as hydronium and nitrate ions. The computed properties include potentials of mean force, surface potentials, surface tensions, and density profiles. Comparisons with other simulation studies and experimental results were made and discussed in the review.