Temperature-dependence of the dielectric relaxation of water using non-polarizable water models

doi:10.1039/C9CP04578C

Title: Temperature-dependence of the dielectric relaxation of water using non-polarizable water models

Abstract

Testing the ability of molecular dynamics simulations using non-polarizable water models to reproduce dielectric spectra of bulk liquid water we show that the Debye relaxation is determined by the dynamics of the hydrogen-bond network.

Authors:

^[1];

^[1]

Energy Geoscience Division, Lawrence Berkeley National Laboratory, Berkeley, USA

Publication Date:: 2020-01-22

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1579275

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP (Print)

Additional Journal Information:: Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 22 Journal Issue: 3; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Zarzycki, Piotr, and Gilbert, Benjamin. Temperature-dependence of the dielectric relaxation of water using non-polarizable water models.  United Kingdom: N. p., 2020. 
        Web.  doi:10.1039/C9CP04578C.

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                    Zarzycki, Piotr, & Gilbert, Benjamin. Temperature-dependence of the dielectric relaxation of water using non-polarizable water models.  United Kingdom.  doi:10.1039/C9CP04578C.

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                    Zarzycki, Piotr, and Gilbert, Benjamin. Wed .  
        "Temperature-dependence of the dielectric relaxation of water using non-polarizable water models".  United Kingdom.  doi:10.1039/C9CP04578C.

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@article{osti_1579275,

  title        = {Temperature-dependence of the dielectric relaxation of water using non-polarizable water models},

  author       = {Zarzycki, Piotr and Gilbert, Benjamin},

  abstractNote = {Testing the ability of molecular dynamics simulations using non-polarizable water models to reproduce dielectric spectra of bulk liquid water we show that the Debye relaxation is determined by the dynamics of the hydrogen-bond network.},

  doi          = {10.1039/C9CP04578C},

  journal      = {Physical Chemistry Chemical Physics. PCCP (Print)},

  number       = 3,

  volume       = 22,

  place        = {United Kingdom},

  year         = {2020},

  month        = {1}

}

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DOI: 10.1039/C9CP04578C

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Title: Temperature-dependence of the dielectric relaxation of water using non-polarizable water models

Abstract

Citation Formats

A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field journal, June 1998

The total molecular dipole moment for liquid water journal, September 2002

Perturbations of Water by Alkali Halide Ions Measured using Multivariate Raman Curve Resolution journal, February 2009

A reappraisal of what we have learnt during three decades of computer simulations on water journal, November 2002

Effect of defects on molecular mobility in liquid water journal, November 1991

Hydrogen-bond kinetics in liquid water journal, January 1996

Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε journal, January 2014

A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums journal, April 2004

Dielectric Properties of Liquid Ethanol and 2‐Propanol journal, October 1955

The Effects of Dissolved Halide Anions on Hydrogen Bonding in Liquid Water journal, November 2007

Comparison of simple potential functions for simulating liquid water journal, July 1983

Resolving the hydrogen bond dynamics conundrum journal, December 2000

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges journal, April 2016

Electron distribution in water journal, June 2000

Dielectric relaxation in water. Computer simulations with the TIP4P potential journal, August 1986

Collective Hydrogen Bond Reorganization in Water Studied with Temperature-Dependent Ultrafast Infrared Spectroscopy ∥ journal, May 2011

The Water Dipole Moment in Water Clusters journal, February 1997

Interactions and dynamics in electrolyte solutions by dielectric spectroscopy journal, January 2009

Nuclear Quantum Effects in Water journal, July 2008

Flexible simple point-charge water model with improved liquid-state properties journal, January 2006

Thermodynamics of Hydrogen Bonding in Hydrophilic and Hydrophobic Media journal, March 2006

Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions journal, January 2016

A modified TIP3P water potential for simulation with Ewald summation journal, November 2004

Simple Liquid Models with Corrected Dielectric Constants journal, March 2012

Simulating water with rigid non-polarizable models: a general perspective journal, January 2011

Water Molecule Dipole in the Gas and in the Liquid Phase journal, April 1999

Quantum nature of the hydrogen bond journal, April 2011

Molecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols and monoethanolamine journal, July 2015

Dielectric relaxation of hydrogen bonded liquids: Mixtures of monohydric alcohols with n -alkanes journal, September 2001

Hydrogen network fluctuations and dielectric spectrometry of liquids journal, July 2002

Dielectric relaxation spectroscopy of 2-propanol–water mixtures journal, March 2003

Monte Carlo studies of the dielectric properties of water-like models journal, September 1973

Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation journal, October 1997

Water Model Tuning for Improved Reproduction of Rotational Diffusion and NMR Spectral Density journal, May 2012

A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4Q journal, January 2011

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew journal, May 2004

A general purpose model for the condensed phases of water: TIP4P/2005 journal, December 2005

Structure and hydrogen bond dynamics of water–dimethyl sulfoxide mixtures by computer simulations journal, May 1993

Reference liquids for the calibration of dielectric sensors and measurement instruments journal, February 2007

Building Water Models: A Different Approach journal, October 2014

Nuclear Quantum Effects in the Reorientation of Water journal, July 2010

Competing quantum effects in the dynamics of a flexible water model journal, July 2009

Molecular Dynamics Investigation of the Influence of the Hydrogen Bond Networks in Ethanol/Water Mixtures on Dielectric Spectra journal, January 2018

Dielectric Relaxation in Liquid Alcohols and Diols journal, May 1962

Complex permittivity of water as a function of frequency and temperature journal, October 1989

The missing term in effective pair potentials journal, November 1987

Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters journal, September 1998

Dielectric and Terahertz Spectroscopy of Polarizable and Nonpolarizable Water Models: A Comparative Study journal, August 2014

Nuclear quantum effects and hydrogen bond fluctuations in water journal, September 2013

Building Force Fields: An Automatic, Systematic, and Reproducible Approach journal, May 2014

A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field
journal, June 1998

The total molecular dipole moment for liquid water
journal, September 2002

Perturbations of Water by Alkali Halide Ions Measured using Multivariate Raman Curve Resolution
journal, February 2009

A reappraisal of what we have learnt during three decades of computer simulations on water
journal, November 2002

Effect of defects on molecular mobility in liquid water
journal, November 1991

Hydrogen-bond kinetics in liquid water
journal, January 1996

Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε
journal, January 2014

A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums
journal, April 2004

Dielectric Properties of Liquid Ethanol and 2‐Propanol
journal, October 1955

The Effects of Dissolved Halide Anions on Hydrogen Bonding in Liquid Water
journal, November 2007

Comparison of simple potential functions for simulating liquid water
journal, July 1983

Resolving the hydrogen bond dynamics conundrum
journal, December 2000

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
journal, April 2016

Electron distribution in water
journal, June 2000

Dielectric relaxation in water. Computer simulations with the TIP4P potential
journal, August 1986

Collective Hydrogen Bond Reorganization in Water Studied with Temperature-Dependent Ultrafast Infrared Spectroscopy ^∥
journal, May 2011

The Water Dipole Moment in Water Clusters
journal, February 1997

Interactions and dynamics in electrolyte solutions by dielectric spectroscopy
journal, January 2009

Nuclear Quantum Effects in Water
journal, July 2008

Flexible simple point-charge water model with improved liquid-state properties
journal, January 2006

Thermodynamics of Hydrogen Bonding in Hydrophilic and Hydrophobic Media
journal, March 2006

Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions
journal, January 2016

A modified TIP3P water potential for simulation with Ewald summation
journal, November 2004

Simple Liquid Models with Corrected Dielectric Constants
journal, March 2012

Simulating water with rigid non-polarizable models: a general perspective
journal, January 2011

Water Molecule Dipole in the Gas and in the Liquid Phase
journal, April 1999

Quantum nature of the hydrogen bond
journal, April 2011

Molecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols and monoethanolamine
journal, July 2015

Dielectric relaxation of hydrogen bonded liquids: Mixtures of monohydric alcohols with n -alkanes
journal, September 2001

Hydrogen network fluctuations and dielectric spectrometry of liquids
journal, July 2002

Dielectric relaxation spectroscopy of 2-propanol–water mixtures
journal, March 2003

Monte Carlo studies of the dielectric properties of water-like models
journal, September 1973

Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation
journal, October 1997

Water Model Tuning for Improved Reproduction of Rotational Diffusion and NMR Spectral Density
journal, May 2012

A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4Q
journal, January 2011

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
journal, May 2004

A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005

Structure and hydrogen bond dynamics of water–dimethyl sulfoxide mixtures by computer simulations
journal, May 1993

Reference liquids for the calibration of dielectric sensors and measurement instruments
journal, February 2007

Building Water Models: A Different Approach
journal, October 2014

Nuclear Quantum Effects in the Reorientation of Water
journal, July 2010

Competing quantum effects in the dynamics of a flexible water model
journal, July 2009

Molecular Dynamics Investigation of the Influence of the Hydrogen Bond Networks in Ethanol/Water Mixtures on Dielectric Spectra
journal, January 2018

Dielectric Relaxation in Liquid Alcohols and Diols
journal, May 1962

Complex permittivity of water as a function of frequency and temperature
journal, October 1989

The missing term in effective pair potentials
journal, November 1987

Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters
journal, September 1998

Dielectric and Terahertz Spectroscopy of Polarizable and Nonpolarizable Water Models: A Comparative Study
journal, August 2014

Nuclear quantum effects and hydrogen bond fluctuations in water
journal, September 2013

Building Force Fields: An Automatic, Systematic, and Reproducible Approach
journal, May 2014