화학공학소재연구정보센터
Chemical Physics Letters, Vol.442, No.1-3, 128-133, 2007
A charged ring model for classical OH-(aq) simulations
We propose a new 'charged ring' (CR) model to better represent the delocalized electron density of the oxygen atom of hydrated OH- in classical molecular simulations. This approach corrects a major defect of traditional point-charge models, which inaccurately predict that OH-accepts predominantly 5-6 hydrogen bonds in aqueous solution. Classical molecular dynamics simulations with the CR model of OH- result in similar to 4 accepted H-bonds, in agreement with recent neutron diffraction data and ab initio molecular dynamics results. The observed competition between 3- and 4-coordinate OH-(aq) structures is also in good agreement with ab initio results. (C) 2007 Elsevier B.V. All rights reserved.