Effects of the polarizability and water density constraint on the structure of water near charged surfaces: Molecular dynamics simulations

Abstract

The effects of inclusion of explicit polarizability into water interaction potential to the structure of water next to a charged metallic surface are investigated. The effects are analyzed by comparing the results from the molecular dynamics simulations using polarizable point charge model and simple point charge model. Water next to hydrophobic walls and metal walls is simulated to studied the effect of density constraints.