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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

Here 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. Moreover, 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 also 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:
 [1];  [2];  [1];  [3]
+ Show Author Affiliations
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. J.E. Purkinje Univ., Usti nad Labem (Czech Republic)
  3. J.E. Purkinje Univ., Usti nad Labem (Czech Republic); Inst. of Chemical Process Fundamental Academy of Sciences, Prague (Czech Republic)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1185892
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 119; Journal Issue: 15; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Chialvo, Ariel A., Moucka, Filip, Vlcek, Lukas, and Nezbeda, Ivo. Vapor–Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization. United States: N. p., 2015. Web. doi:10.1021/acs.jpcb.5b00595.
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Chialvo, Ariel A., Moucka, Filip, Vlcek, Lukas, & Nezbeda, Ivo. Vapor–Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization. United States. https://doi.org/10.1021/acs.jpcb.5b00595
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Chialvo, Ariel A., Moucka, Filip, Vlcek, Lukas, and Nezbeda, Ivo. Tue . "Vapor–Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization". United States. https://doi.org/10.1021/acs.jpcb.5b00595. https://www.osti.gov/servlets/purl/1185892.
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@article{osti_1185892,
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},
author = {Chialvo, Ariel A. and Moucka, Filip and Vlcek, Lukas and Nezbeda, Ivo},
abstractNote = {Here 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. Moreover, 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 also 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.},
doi = {10.1021/acs.jpcb.5b00595},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 15,
volume = 119,
place = {United States},
year = {Tue Mar 24 00:00:00 EDT 2015},
month = {Tue Mar 24 00:00:00 EDT 2015}
}
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https://doi.org/10.1021/acs.jpcb.5b00595
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    Mapping the Drude polarizable force field onto a multipole and induced dipole model
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    Thermodynamics of supersaturated steam: Molecular simulation results
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