Fast Rotational Diffusion of Water Molecules in a 2D Hydrogen Bond Network at Cryogenic Temperatures
Abstract
Individual water molecules or small clusters of water molecules contained within microporous minerals present an extreme case of confinement where the local structure of hydrogen bond networks are dramatically altered from bulk water. In the zinc silicate hemimorphite, the water molecules form a two-dimensional hydrogen bond network with hydroxyl groups in the crystal framework. Here in this paper, we present a combined experimental and theoretical study of the structure and dynamics of water molecules within this network. The water molecules undergo a continuous phase transition in their orientational configuration analogous to a two-dimensional Ising model. The incoherent dynamic structure factor reveals two thermally activated relaxation processes, one on a subpicosecond timescale and another on a 10–100 ps timescale, between 70 and 130 K. The slow process is an in-plane reorientation of the water molecule involving the breaking of hydrogen bonds with a framework that, despite the low temperatures involved, is analogous to rotational diffusion of water molecules in the bulk liquid. The fast process is a localized motion of the water molecule with no apparent analogs among known bulk or confined phases of water.
- Authors:
-
- National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). Center for Neutron Research
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Scattering Division
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences and Computational Sciences and Engineering Division
- {Larry} M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1436948
- Alternate Identifier(s):
- OSTI ID: 1436541
- Grant/Contract Number:
- AC05-00OR22725; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 120; Journal Issue: 19; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Prisk, Timothy, Hoffmann, Christina, Kolesnikov, Alexander I., Mamontov, Eugene, Podlesnyak, Andrey A., Wang, Xiaoping, Kent, Paul R., and Anovitz, Lawrence. Fast Rotational Diffusion of Water Molecules in a 2D Hydrogen Bond Network at Cryogenic Temperatures. United States: N. p., 2018.
Web. doi:10.1103/PhysRevLett.120.196001.
Prisk, Timothy, Hoffmann, Christina, Kolesnikov, Alexander I., Mamontov, Eugene, Podlesnyak, Andrey A., Wang, Xiaoping, Kent, Paul R., & Anovitz, Lawrence. Fast Rotational Diffusion of Water Molecules in a 2D Hydrogen Bond Network at Cryogenic Temperatures. United States. https://doi.org/10.1103/PhysRevLett.120.196001
Prisk, Timothy, Hoffmann, Christina, Kolesnikov, Alexander I., Mamontov, Eugene, Podlesnyak, Andrey A., Wang, Xiaoping, Kent, Paul R., and Anovitz, Lawrence. Wed .
"Fast Rotational Diffusion of Water Molecules in a 2D Hydrogen Bond Network at Cryogenic Temperatures". United States. https://doi.org/10.1103/PhysRevLett.120.196001. https://www.osti.gov/servlets/purl/1436948.
@article{osti_1436948,
title = {Fast Rotational Diffusion of Water Molecules in a 2D Hydrogen Bond Network at Cryogenic Temperatures},
author = {Prisk, Timothy and Hoffmann, Christina and Kolesnikov, Alexander I. and Mamontov, Eugene and Podlesnyak, Andrey A. and Wang, Xiaoping and Kent, Paul R. and Anovitz, Lawrence},
abstractNote = {Individual water molecules or small clusters of water molecules contained within microporous minerals present an extreme case of confinement where the local structure of hydrogen bond networks are dramatically altered from bulk water. In the zinc silicate hemimorphite, the water molecules form a two-dimensional hydrogen bond network with hydroxyl groups in the crystal framework. Here in this paper, we present a combined experimental and theoretical study of the structure and dynamics of water molecules within this network. The water molecules undergo a continuous phase transition in their orientational configuration analogous to a two-dimensional Ising model. The incoherent dynamic structure factor reveals two thermally activated relaxation processes, one on a subpicosecond timescale and another on a 10–100 ps timescale, between 70 and 130 K. The slow process is an in-plane reorientation of the water molecule involving the breaking of hydrogen bonds with a framework that, despite the low temperatures involved, is analogous to rotational diffusion of water molecules in the bulk liquid. The fast process is a localized motion of the water molecule with no apparent analogs among known bulk or confined phases of water.},
doi = {10.1103/PhysRevLett.120.196001},
journal = {Physical Review Letters},
number = 19,
volume = 120,
place = {United States},
year = {Wed May 09 00:00:00 EDT 2018},
month = {Wed May 09 00:00:00 EDT 2018}
}
Web of Science
Figures / Tables:
Works referenced in this record:
Hydrogen bond dynamics in water studied by depolarized Rayleigh scattering
journal, January 1983
- Conde, O.; Teixeira, J.
- Journal de Physique, Vol. 44, Issue 4
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
The low-temperature structure and phase transition of hemimorphite, Zn4Si2O7(OH)2 · H2O
journal, January 1998
- Libowitzky, E.; Schultz, A. J.; Young, D. M.
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 213, Issue 12
Mantid—Data analysis and visualization package for neutron scattering and SR experiments
journal, November 2014
- Arnold, O.; Bilheux, J. C.; Borreguero, J. M.
- Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 764
DAVE: A Comprehensive Software Suite for the Reduction, Visualization, and Analysis of Low Energy Neutron Spectroscopic Data
journal, November 2009
- Azuah, Richard Tumanjong; Kneller, Larry R.; Qiu, Yiming
- Journal of Research of the National Institute of Standards and Technology, Vol. 114, Issue 6
A neutron-diffraction study of hemimorphite
journal, January 1978
- Hill, Roderick J.; Gibbs, Gerald V.; Craig, James R.
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 146, Issue 1-6
An IR absorption calibration for water in minerals
journal, December 1997
- Libowitzky, Eugen; Rossman, George R.
- American Mineralogist, Vol. 82, Issue 11-12
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
X-Ray and Neutron Diffraction Study of Hemimorphite
journal, January 1978
- TakÉUchi, Yoshio; Sasaki, Satoshi; Joswig, Werner
- Proceedings of the Japan Academy. Ser. B: Physical and Biological Sciences, Vol. 54, Issue 10
SEQUOIA: A Newly Operating Chopper Spectrometer at the SNS
journal, November 2010
- Granroth, G. E.; Kolesnikov, A. I.; Sherline, T. E.
- Journal of Physics: Conference Series, Vol. 251
A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source
journal, April 2014
- Stone, M. B.; Niedziela, J. L.; Abernathy, D. L.
- Review of Scientific Instruments, Vol. 85, Issue 4
Raman investigation of H2O molecule and hydroxyl groups in the channels of hemimorphite
journal, August 2006
- Kolesov, B.
- American Mineralogist, Vol. 91, Issue 8-9
Anomalous Behavior of Proton Zero Point Motion in Water Confined in Carbon Nanotubes
journal, December 2006
- Reiter, G.; Burnham, C.; Homouz, D.
- Physical Review Letters, Vol. 97, Issue 24
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011
- Momma, Koichi; Izumi, Fujio
- Journal of Applied Crystallography, Vol. 44, Issue 6
Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ
journal, September 2014
- Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia
- Acta Crystallographica Section A Foundations and Advances, Vol. 70, Issue 6
Strong Anisotropic Dynamics of Ultra-Confined Water
journal, August 2014
- Kolesnikov, Alexander I.; Anovitz, Lawrence M.; Mamontov, Eugene
- The Journal of Physical Chemistry B, Vol. 118, Issue 47
Depolarized Rayleigh scattering and hydrogen bonding in liquid water
journal, June 1974
- Montrose, C. J.; Bucaro, J. A.; Marshall‐Coakley, J.
- The Journal of Chemical Physics, Vol. 60, Issue 12
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Quantum rotation of ortho and para-water encapsulated in a fullerene cage
journal, July 2012
- Beduz, C.; Carravetta, M.; Chen, J. Y. - C.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 32
Square ice in graphene nanocapillaries
journal, March 2015
- Algara-Siller, G.; Lehtinen, O.; Wang, F. C.
- Nature, Vol. 519, Issue 7544
Two-Dimensional Material Confined Water
journal, December 2014
- Li, Qiang; Song, Jie; Besenbacher, Flemming
- Accounts of Chemical Research, Vol. 48, Issue 1
Phase transitions and proton ordering in hemimorphite: new insights from single-crystal EPR experiments and DFT calculations
journal, November 2012
- Mao, Mao; Li, Zucheng; Pan, Yuanming
- Physics and Chemistry of Minerals, Vol. 40, Issue 2
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
The new cold neutron chopper spectrometer at the Spallation Neutron Source: Design and performance
journal, August 2011
- Ehlers, G.; Podlesnyak, A. A.; Niedziela, J. L.
- Review of Scientific Instruments, Vol. 82, Issue 8
A time-of-flight backscattering spectrometer at the Spallation Neutron Source, BASIS
journal, August 2011
- Mamontov, E.; Herwig, K. W.
- Review of Scientific Instruments, Vol. 82, Issue 8
Quasi-ice-like CP behavior of molecular H2O in hemimorphite Zn4Si2O7(OH)2{middle dot}H2O: CP and entropy of confined H2O in microporous silicates
journal, April 2009
- Geiger, C. A.; Dachs, E.
- American Mineralogist, Vol. 94, Issue 4
Quantum Behavior of Water Molecules Confined to Nanocavities in Gemstones
journal, June 2013
- Gorshunov, Boris P.; Zhukova, Elena S.; Torgashev, Victor I.
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 12
Heat-capacity behaviour of hemimorphite, Zn4Si2O7(OH)2H2O, and its dehydrated analogue Zn4Si2O7(OH)2: a calorimetric and thermodynamic investigation of their phase transitions [Heat-capacity behaviour of hemimorphite, Zn4Si2O7(OH)2H2O, and its dehydrated analogue Zn4Si2O7(OH)2: a calorimetric and thermodynamic investigation of their phase transitions]
journal, October 2009
- Dachs, Edgar; Geiger, Charles A.
- European Journal of Mineralogy, Vol. 21, Issue 5
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
High-resolution X-ray luminescence extension imaging
journal, February 2021
- Ou, Xiangyu; Qin, Xian; Huang, Bolong
- Nature, Vol. 590, Issue 7846
Lead palladium titanate: A room temperature nanoscale multiferroic thin film
journal, February 2020
- Mishra, K. K.; Instan, Alvaro A.; Kumari, Shalini
- Scientific Reports, Vol. 10, Issue 1
Square ice in graphene nanocapillaries
text, January 2014
- Algara-Siller, G.; Lehtinen, O.; Wang, F. C.
- arXiv
Figures / Tables found in this record: