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Vapor-liquid Equilibria and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-spring versus Dipole Self-consis...

by Ariel A Chialvo, Filip Moucka, Lukas Vlcek, Ivo Nezbeda
Publication Type
Journal
Journal Name
Journal of Physical Chemistry B
Publication Date
Page Numbers
5010 to 5019
Volume
119
Issue
15

We implemented the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. For that purpose we adapted the recently developed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve against the corresponding quantities from the actual GCP water model.