title: Vapor-liquid equilibrium and polarization behavior of the GCP water model: Gaussian charge-on-spring versus dipole self-consistent field approaches to induced polarization.
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.
authors: †Chemical Sciences Division, Geochemistry and Interfacial Sciences Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110, United States.
authors: Ariel A
authors: AA
authors: Chialvo
authors: ‡Faculty of Science, J. E. Purkinje University, 40096 Usti nad Labem, Czech Republic.
authors: Filip
authors: F
authors: Moucka
authors: †Chemical Sciences Division, Geochemistry and Interfacial Sciences Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110, United States.|§Joint Institute for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6173, United States.
authors: Lukas
authors: L
authors: Vlcek
authors: ‡Faculty of Science, J. E. Purkinje University, 40096 Usti nad Labem, Czech Republic.|∥E. Hala Laboratory of Thermodynamics, Institute of Chemical Process Fundamentals Academy of Sciences, 16502 Prague 6, Czech Republic.
authors: Ivo
authors: I
authors: Nezbeda