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Vapor-Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization

by A A Chialvo, F Moucka, L Vlcek, I Nezbeda

Abstract 

We developed 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 proposed 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.

Schematics of the GCP water model and its GCOS counterpart (hi-res image)

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Publication Citation

J. Phys. Chem. B 2015 pp 5010-5019
DOI: DOI:10.1021/acs.jpcb.5b00595

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