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:
-
- Energy Geoscience Division, Lawrence Berkeley National Laboratory, Berkeley, USA
- Publication Date:
- 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.
Zarzycki, Piotr, & Gilbert, Benjamin. Temperature-dependence of the dielectric relaxation of water using non-polarizable water models. United Kingdom. doi:10.1039/C9CP04578C.
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.
@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}
}
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9CP04578C
DOI: 10.1039/C9CP04578C
Other availability
Cited by: 1 work
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field
journal, June 1998
- van der Spoel, David; van Maaren, Paul J.; Berendsen, Herman J. C.
- The Journal of Chemical Physics, Vol. 108, Issue 24
The total molecular dipole moment for liquid water
journal, September 2002
- Gubskaya, Anna V.; Kusalik, Peter G.
- The Journal of Chemical Physics, Vol. 117, Issue 11
Perturbations of Water by Alkali Halide Ions Measured using Multivariate Raman Curve Resolution
journal, February 2009
- Perera, Pradeep N.; Browder, Breanna; Ben-Amotz, Dor
- The Journal of Physical Chemistry B, Vol. 113, Issue 7
A reappraisal of what we have learnt during three decades of computer simulations on water
journal, November 2002
- Guillot, Bertrand
- Journal of Molecular Liquids, Vol. 101, Issue 1-3
Effect of defects on molecular mobility in liquid water
journal, November 1991
- Sciortino, Francesco; Geiger, Alfons; Stanley, H. Eugene
- Nature, Vol. 354, Issue 6350
Hydrogen-bond kinetics in liquid water
journal, January 1996
- Luzar, Alenka; Chandler, David
- Nature, Vol. 379, Issue 6560
Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε
journal, January 2014
- Fuentes-Azcatl, Raúl; Alejandre, José
- The Journal of Physical Chemistry B, Vol. 118, Issue 5
A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums
journal, April 2004
- Rick, Steven W.
- The Journal of Chemical Physics, Vol. 120, Issue 13
Dielectric Properties of Liquid Ethanol and 2‐Propanol
journal, October 1955
- Hassion, F. X.; Cole, R. H.
- The Journal of Chemical Physics, Vol. 23, Issue 10
The Effects of Dissolved Halide Anions on Hydrogen Bonding in Liquid Water
journal, November 2007
- Smith, Jared D.; Saykally, Richard J.; Geissler, Phillip L.
- Journal of the American Chemical Society, Vol. 129, Issue 45
Comparison of simple potential functions for simulating liquid water
journal, July 1983
- Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D.
- The Journal of Chemical Physics, Vol. 79, Issue 2
Resolving the hydrogen bond dynamics conundrum
journal, December 2000
- Luzar, Alenka
- The Journal of Chemical Physics, Vol. 113, Issue 23
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
journal, April 2016
- Ceriotti, Michele; Fang, Wei; Kusalik, Peter G.
- Chemical Reviews, Vol. 116, Issue 13
Electron distribution in water
journal, June 2000
- Badyal, Y. S.; Saboungi, M. -L.; Price, D. L.
- The Journal of Chemical Physics, Vol. 112, Issue 21
Dielectric relaxation in water. Computer simulations with the TIP4P potential
journal, August 1986
- Neumann, Martin
- The Journal of Chemical Physics, Vol. 85, Issue 3
Collective Hydrogen Bond Reorganization in Water Studied with Temperature-Dependent Ultrafast Infrared Spectroscopy ∥
journal, May 2011
- Nicodemus, Rebecca A.; Corcelli, S. A.; Skinner, J. L.
- The Journal of Physical Chemistry B, Vol. 115, Issue 18
The Water Dipole Moment in Water Clusters
journal, February 1997
- Gregory, J. K.
- Science, Vol. 275, Issue 5301
Interactions and dynamics in electrolyte solutions by dielectric spectroscopy
journal, January 2009
- Buchner, Richard; Hefter, Glenn
- Physical Chemistry Chemical Physics, Vol. 11, Issue 40
Nuclear Quantum Effects in Water
journal, July 2008
- Morrone, Joseph A.; Car, Roberto
- Physical Review Letters, Vol. 101, Issue 1
Flexible simple point-charge water model with improved liquid-state properties
journal, January 2006
- Wu, Yujie; Tepper, Harald L.; Voth, Gregory A.
- The Journal of Chemical Physics, Vol. 124, Issue 2
Thermodynamics of Hydrogen Bonding in Hydrophilic and Hydrophobic Media
journal, March 2006
- van der Spoel, David; van Maaren, Paul J.; Larsson, Per
- The Journal of Physical Chemistry B, Vol. 110, Issue 9
Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions
journal, January 2016
- Shvab, I.; Sadus, Richard J.
- Fluid Phase Equilibria, Vol. 407
A modified TIP3P water potential for simulation with Ewald summation
journal, November 2004
- Price, Daniel J.; Brooks, Charles L.
- The Journal of Chemical Physics, Vol. 121, Issue 20
Simple Liquid Models with Corrected Dielectric Constants
journal, March 2012
- Fennell, Christopher J.; Li, Libo; Dill, Ken A.
- The Journal of Physical Chemistry B, Vol. 116, Issue 23
Simulating water with rigid non-polarizable models: a general perspective
journal, January 2011
- Vega, Carlos; Abascal, Jose L. F.
- Physical Chemistry Chemical Physics, Vol. 13, Issue 44
Water Molecule Dipole in the Gas and in the Liquid Phase
journal, April 1999
- Silvestrelli, Pier Luigi; Parrinello, Michele
- Physical Review Letters, Vol. 82, Issue 16
Quantum nature of the hydrogen bond
journal, April 2011
- Li, X. -Z.; Walker, B.; Michaelides, A.
- Proceedings of the National Academy of Sciences, Vol. 108, Issue 16
Molecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols and monoethanolamine
journal, July 2015
- Cardona, Javier; Fartaria, Rui; Sweatman, Martin B.
- Molecular Simulation, Vol. 42, Issue 5
Dielectric relaxation of hydrogen bonded liquids: Mixtures of monohydric alcohols with n -alkanes
journal, September 2001
- Schwerdtfeger, Stefan; Köhler, Frank; Pottel, Reinhard
- The Journal of Chemical Physics, Vol. 115, Issue 9
Hydrogen network fluctuations and dielectric spectrometry of liquids
journal, July 2002
- Kaatze, U.; Behrends, R.; Pottel, R.
- Journal of Non-Crystalline Solids, Vol. 305, Issue 1-3
Dielectric relaxation spectroscopy of 2-propanol–water mixtures
journal, March 2003
- Sato, Takaaki; Buchner, Richard
- The Journal of Chemical Physics, Vol. 118, Issue 10
Monte Carlo studies of the dielectric properties of water-like models
journal, September 1973
- Barker, J. A.; Watts, R. O.
- Molecular Physics, Vol. 26, Issue 3
Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation
journal, October 1997
- Ro/nne, Cecilie; Thrane, Lars; Åstrand, Per-Olof
- The Journal of Chemical Physics, Vol. 107, Issue 14
Water Model Tuning for Improved Reproduction of Rotational Diffusion and NMR Spectral Density
journal, May 2012
- Takemura, Kazuhiro; Kitao, Akio
- The Journal of Physical Chemistry B, Vol. 116, Issue 22
A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4Q
journal, January 2011
- Alejandre, José; Chapela, Gustavo A.; Saint-Martin, Humberto
- Physical Chemistry Chemical Physics, Vol. 13, Issue 44
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
journal, May 2004
- Horn, Hans W.; Swope, William C.; Pitera, Jed W.
- The Journal of Chemical Physics, Vol. 120, Issue 20
A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005
- Abascal, J. L. F.; Vega, C.
- The Journal of Chemical Physics, Vol. 123, Issue 23
Structure and hydrogen bond dynamics of water–dimethyl sulfoxide mixtures by computer simulations
journal, May 1993
- Luzar, Alenka; Chandler, David
- The Journal of Chemical Physics, Vol. 98, Issue 10
Reference liquids for the calibration of dielectric sensors and measurement instruments
journal, February 2007
- Kaatze, Udo
- Measurement Science and Technology, Vol. 18, Issue 4
Building Water Models: A Different Approach
journal, October 2014
- Izadi, Saeed; Anandakrishnan, Ramu; Onufriev, Alexey V.
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 21
Nuclear Quantum Effects in the Reorientation of Water
journal, July 2010
- Paesani, Francesco; Yoo, Soohaeng; Bakker, Huib J.
- The Journal of Physical Chemistry Letters, Vol. 1, Issue 15
Competing quantum effects in the dynamics of a flexible water model
journal, July 2009
- Habershon, Scott; Markland, Thomas E.; Manolopoulos, David E.
- The Journal of Chemical Physics, Vol. 131, Issue 2
Molecular Dynamics Investigation of the Influence of the Hydrogen Bond Networks in Ethanol/Water Mixtures on Dielectric Spectra
journal, January 2018
- Cardona, Javier; Sweatman, Martin B.; Lue, Leo
- The Journal of Physical Chemistry B, Vol. 122, Issue 4
Dielectric Relaxation in Liquid Alcohols and Diols
journal, May 1962
- Sagal, Matthew W.
- The Journal of Chemical Physics, Vol. 36, Issue 9
Complex permittivity of water as a function of frequency and temperature
journal, October 1989
- Kaatze, Udo
- Journal of Chemical & Engineering Data, Vol. 34, Issue 4
The missing term in effective pair potentials
journal, November 1987
- Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
- The Journal of Physical Chemistry, Vol. 91, Issue 24
Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters
journal, September 1998
- Höchtl, Peter; Boresch, Stefan; Bitomsky, Wolfgang
- The Journal of Chemical Physics, Vol. 109, Issue 12
Dielectric and Terahertz Spectroscopy of Polarizable and Nonpolarizable Water Models: A Comparative Study
journal, August 2014
- Sega, M.; Schröder, C.
- The Journal of Physical Chemistry A, Vol. 119, Issue 9
Nuclear quantum effects and hydrogen bond fluctuations in water
journal, September 2013
- Ceriotti, M.; Cuny, J.; Parrinello, M.
- Proceedings of the National Academy of Sciences, Vol. 110, Issue 39
Building Force Fields: An Automatic, Systematic, and Reproducible Approach
journal, May 2014
- Wang, Lee-Ping; Martinez, Todd J.; Pande, Vijay S.
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 11