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

摘要

To understand how the inclusion of explicit polarizability into water interaction potential changes the structure of water next to a charged metallic surface we compared the results from the simulations using polarizable point charge model and simple point charge model. To study the effect of density constraints we also performed simulations of water next to hydrophobic walls and metal walls. In these simulations the water density was not predetermined, but regulated itself during the run. (C) 2000 American Institute of Physics. [S0021-9606(00)51423-8]. [References: 22]