Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

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

Journal Article · · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
 [1];  [2];  [1];  [3]
  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)
+ Show Author Affiliations
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.
Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1185892
Journal Information:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 15 Vol. 119; ISSN 1520-6106
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (66)

Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules journal January 2003
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6 journal January 2004
Scalable molecular dynamics with NAMD journal January 2005
CHARMM: The biomolecular simulation program journal July 2009
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Monte Carlo algorithms for simulating systems with adiabatic separation of electronic and nuclear degrees of freedom journal December 1999
Introduction of the shell model of ionic polarizability into molecular dynamics calculations journal November 1974
A reappraisal of what we have learnt during three decades of computer simulations on water journal November 2002
On the determination of the vapor–liquid envelope for polarizable models by Monte Carlo simulation journal July 2001
Location of phase equilibria by temperature-quench molecular dynamics simulations journal December 2002
Simple transferable intermolecular potential for the molecular simulation of water over wide ranges of state conditions journal September 1998
Polarizable force fields journal April 2001
Molecular dynamics study on the phase diagrams of linear and branched chain molecules journal February 2008
Gibbs ensemble simulation on polarizable models: Vapor–liquid equilibrium in Baranyai–Kiss models of water journal December 2013
On the re-engineered TIP4P water models for the prediction of vapor–liquid equilibrium journal October 2006
Improved SPC force field of water based on the dielectric constant: SPC/ε journal February 2015
Electronic Polarizability and the Effective Pair Potentials of Water journal September 2010
Efficient Handling of Gaussian Charge Distributions: An Application to Polarizable Molecular Models journal November 2014
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field journal January 2010
Electric Moments of Molecules in Liquids journal August 1936
Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl journal June 2011
Water from Ambient to Supercritical Conditions with the AMOEBA Model journal April 2013
Systematic Improvement of a Classical Molecular Model of Water journal August 2013
Polarizable Water Models from Mixed Computational and Empirical Optimization journal August 2013
Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε journal January 2014
Ewald Summation Approach to Potential Models of Aqueous Electrolytes Involving Gaussian Charges and Induced Dipoles: Formal and Simulation Results journal September 2014
Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry journal January 2015
Current Status of the AMOEBA Polarizable Force Field journal March 2010
A Fixed Point Charge Model for Water Optimized to the Vapor−Liquid Coexistence Properties journal September 1998
Adiabatic Nuclear and Electronic Sampling Monte Carlo Simulations in the Gibbs Ensemble:  Application to Polarizable Force Fields for Water journal March 2000
The refractive index and electronic gap of water and ice increase with increasing pressure journal May 2014
DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism journal January 2006
Simulating water with rigid non-polarizable models: a general perspective journal January 2011
Development of a simple, self-consistent polarizable model for liquid water journal January 2003
Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm journal August 2003
A simple polarizable model of water based on classical Drude oscillators journal September 2003
The Dielectric Polarization of Polar Liquids journal October 1939
From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model journal June 2005
Limitations of the rigid planar nonpolarizable models of water journal February 2006
Efficient multiparticle sampling in Monte Carlo simulations on fluids: Application to polarizable models journal June 2007
Liquid-vapor equilibrium isotopic fractionation of water: How well can classical water models predict it? journal March 2009
Polarization behavior of water in extreme aqueous environments: A molecular dynamics study based on the Gaussian charge polarizable water model journal August 2010
A transferable classical potential for the water molecule journal October 2010
On the pressure calculation for polarizable models in computer simulation journal March 2012
A unified formulation of the constant temperature molecular dynamics methods journal July 1984
Molecular dynamics implementation of the Gibbs ensemble calculation journal December 1994
Molecular dynamics simulation of the orthobaric densities and surface tension of water journal March 1995
Engineering a simple polarizable model for the molecular simulation of water applicable over wide ranges of state conditions journal November 1996
Molecular dynamics study of water clusters, liquid, and liquid–vapor interface of water with many-body potentials journal May 1997
Gibbs ensemble Monte Carlo simulation of the properties of water with a fluctuating charges model journal August 1997
Dielectric constant and low-frequency infrared spectra for liquid water and ice Ih within the E3B model journal August 2014
Microscopic structure of water at elevated pressures and temperatures journal March 2013
Pair approximation for polarization interaction: efficient method for Monte Carlo simulations of polarizable fluids journal February 2001
Pair approximation for polarization interaction and adiabatic nuclear and electronic sampling method for fluids with dipole polarizability journal August 2002
Singularity free algorithm for molecular dynamics simulation of rigid polyatomics journal August 1977
A molecular dynamics method for simulations in the canonical ensemble journal June 1984
A molecular dynamics study of polarizable water journal October 1989
Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation journal April 1993
Computer simulation of polarizable fluids: a consistent and fast way for dealing with polarizability and hyperpolarizability journal August 1994
The use of a point polarizable dipole in intermolecular potentials for water journal August 1998
Multi-particle sampling in Monte Carlo simulations on fluids: efficiency and extended implementations journal July 2009
Computationally efficient Monte Carlo simulations for polarisable models: multi-particle move method for water and aqueous electrolytes journal December 2013
Molecular Dynamics Simulations with Interaction Potentials Including Polarization Development of a Noniterative Method and Application to Water journal September 1990
On the Molecular Dynamics Algorithm for Gibbs Ensemble Simulation journal March 1996
The Structure of the First Coordination Shell in Liquid Water journal May 2004
The Numerical Integration of Ordinary Differential Equations of Various Orders report January 1966

Cited By (7)

Rigorous force field optimization principles based on statistical distance minimization journal October 2015
Thermodynamics of supersaturated steam: Molecular simulation results journal December 2016
Mapping the Drude polarizable force field onto a multipole and induced dipole model journal October 2017
On the behavior of the osmotic second virial coefficients of gases in aqueous solutions: Rigorous results, accurate approximations, and experimental evidence journal March 2019
Behaviour of rarified steam at very high temperature an orientation-averaged interaction potential approach towards its accurate description journal September 2019
Behaviour of rarified steam at very high temperature an orientation-averaged interaction potential approach towards its accurate description text January 2019
Behaviour of rarified steam at very high temperature an orientation-averaged interaction potential approach towards its accurate description text January 2019

Similar Records

Ewald Summation Approach to Potential Models of Aqueous Electrolytes Involving Gaussian Charges and Induced Dipoles: Formal and Simulation Results
Journal Article · Fri Oct 31 20:00:00 EDT 2014 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry · OSTI ID:1185662
Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry
Journal Article · Tue Dec 15 23:00:00 EST 2015 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1408667
Liquid-Vapor Equilibrium Isotopic Fractionation of Water. How well can classical water models predict it?
Journal Article · Sat Feb 28 23:00:00 EST 2009 · The Journal of Chemical Physics · OSTI ID:979142

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY