Inelastic and deep inelastic neutron spectroscopy of water molecules under ultra-confinement

Kolesnikov, Alexander I.; Reiter, George; Prisk, T. R.; Krzystyniak, M.; Romanelli, G.; Wesolowski, David J.; Anovitz, Lawrence {Larry} M.

doi:10.1088/1742-6596/1055/1/012002

Title: Inelastic and deep inelastic neutron spectroscopy of water molecules under ultra-confinement

Conference · Sun Jul 01 00:00:00 EDT 2018

DOI:https://doi.org/10.1088/1742-6596/1055/1/012002· OSTI ID:1461941

^[1]; Reiter, George ^[2];

^[3]; Krzystyniak, M. ^[4]; Romanelli, G. ^[4];

^[1];

^[1]

ORNL
University of Houston, Texas
National Institute of Standards and Technology (NIST), Gaithersburg, MD
ISIS Facility, Rutherford Appleton Laboratory

Water confined within sub-nanometer channels of silicate minerals presents an extreme case of confinement, where the restricted molecules are situated in channels whose diameter is not much larger than the water molecule itself. Recently, we discovered a new quantum tunneling state of the water molecule confined in 5 Å channels in the mineral beryl, characterized by extended proton and electron delocalization. Several peaks were observed in the inelastic neutron scattering (INS) spectra which were uniquely assigned to water quantum tunnelling. In addition, the water proton momentum distribution measured with deep inelastic neutron scattering (DINS) at 4.3 K directly showed coherent delocalization of the water protons in the ground state. The obtained average kinetic energy (EK ) of the water protons was found to be ~30% less than it is in bulk liquid water and ice phases. In the current work we present INS and DINS study of water in single crystal beryl in wider temperature range, T=5–260 K, where we observed significant increase of EK of the confined water protons with temperature increase. The obtained INS data also indicate that with increasing temperature water molecules are progressively involved in hydrogen bonding (HB) with the beryl cage, while HB is almost absent at low temperatures.

View Conference

Cite

Export

Save

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1461941

Resource Relation:: Journal Volume: 1055; Conference: Neutrons Matter: International Workshop in Electron-volt Neutron Spectroscopy - Rome, , Italy - 11/7/2017 5:00:00 AM-11/8/2017 5:00:00 AM

Country of Publication:: United States

Language:: English

References (43)

Vibrational states of a water molecule in a nano-cavity of beryl crystal lattice Zhukova, Elena S.; Torgashev, Victor I.; Gorshunov, Boris P. The Journal of Chemical Physics, Vol. 140, Issue 22 https://doi.org/10.1063/1.4882062	journal	June 2014
Water — an enduring mystery Ball, Philip Nature, Vol. 452, Issue 7185 https://doi.org/10.1038/452291a	journal	March 2008
Symmetry-breaking in the endofullerene H ₂ O@C ₆₀ revealed in the quantum dynamics of ortho and para-water: a neutron scattering investigation Goh, Kelvin S. K.; Jiménez-Ruiz, Mónica; Johnson, Mark R. Phys. Chem. Chem. Phys., Vol. 16, Issue 39 https://doi.org/10.1039/C4CP03272A	journal	January 2014
Mantid—Data analysis and visualization package for neutron scattering and $μ$ SR experiments 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 https://doi.org/10.1016/j.nima.2014.07.029	journal	November 2014
DAVE: A Comprehensive Software Suite for the Reduction, Visualization, and Analysis of Low Energy Neutron Spectroscopic Data Azuah, Richard Tumanjong; Kneller, Larry R.; Qiu, Yiming Journal of Research of the National Institute of Standards and Technology, Vol. 114, Issue 6 https://doi.org/10.6028/jres.114.025	journal	November 2009
Evidence for an anomalous quantum state of protons in nanoconfined water Reiter, G. F.; Kolesnikov, A. I.; Paddison, S. J. Physical Review B, Vol. 85, Issue 4 https://doi.org/10.1103/PhysRevB.85.045403	journal	January 2012
VESUVIO Data Analysis Goes MANTID Jackson, S.; Krzystyniak, M.; Seel, A. G. Journal of Physics: Conference Series, Vol. 571 https://doi.org/10.1088/1742-6596/571/1/012009	journal	December 2014
Proton dynamics in hydrogen-bonded systems Finkelstein, Y.; Moreh, R. Molecular Physics, Vol. 114, Issue 13 https://doi.org/10.1080/00268976.2016.1184342	journal	May 2016
Water? What's so special about it? Finney, John L. Philosophical Transactions of the Royal Society of London. Series B: Biological Sciences, Vol. 359, Issue 1448 https://doi.org/10.1098/rstb.2004.1495	journal	August 2004
Measurement of momentum distribution of lightatoms and molecules in condensed matter systems using inelastic neutron scattering Andreani, C.; Colognesi, D.; Mayers, J. Advances in Physics, Vol. 54, Issue 5 https://doi.org/10.1080/00018730500403136	journal	July 2005
Anomalously large isotope effect in the glass transition of water Gainaru, Catalin; Agapov, Alexander L.; Fuentes-Landete, Violeta Proceedings of the National Academy of Sciences, Vol. 111, Issue 49 https://doi.org/10.1073/pnas.1411620111	journal	November 2014
SEQUOIA: A Newly Operating Chopper Spectrometer at the SNS Granroth, G. E.; Kolesnikov, A. I.; Sherline, T. E. Journal of Physics: Conference Series, Vol. 251 https://doi.org/10.1088/1742-6596/251/1/012058	journal	November 2010
Multiple scattering in deep inelastic neutron scattering: Monte Carlo simulations and experiments at the ISIS eVS inverse geometry spectrometer Mayers, J.; Fielding, A. L.; Senesi, R. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 481, Issue 1-3 https://doi.org/10.1016/S0168-9002(01)01335-3	journal	April 2002
A Single Molecule of Water Encapsulated in Fullerene C60 Kurotobi, K.; Murata, Y. Science, Vol. 333, Issue 6042 https://doi.org/10.1126/science.1206376	journal	July 2011
A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source Stone, M. B.; Niedziela, J. L.; Abernathy, D. L. Review of Scientific Instruments, Vol. 85, Issue 4 https://doi.org/10.1063/1.4870050	journal	April 2014
Insights into Phases of Liquid Water from Study of Its Unusual Glass-Forming Properties Angell, C. A. Science, Vol. 319, Issue 5863 https://doi.org/10.1126/science.1131939	journal	February 2008
Vibrational Density of States of Strongly H-Bonded Interfacial Water: Insights from Inelastic Neutron Scattering and Theory Wang, Hsiu-Wen; DelloStritto, Mark J.; Kumar, Nitin The Journal of Physical Chemistry C, Vol. 118, Issue 20 https://doi.org/10.1021/jp500954v	journal	May 2014
Quantum behavior of water nano-confined in beryl Finkelstein, Y.; Moreh, R.; Shang, S. L. The Journal of Chemical Physics, Vol. 146, Issue 12 https://doi.org/10.1063/1.4978397	journal	March 2017
Anomalous Behavior of Proton Zero Point Motion in Water Confined in Carbon Nanotubes Reiter, G.; Burnham, C.; Homouz, D. Physical Review Letters, Vol. 97, Issue 24 https://doi.org/10.1103/PhysRevLett.97.247801	journal	December 2006
Anomalously Soft Dynamics of Water in a Nanotube: A Revelation of Nanoscale Confinement Kolesnikov, Alexander I.; Zanotti, Jean-Marc; Loong, Chun-Keung Physical Review Letters, Vol. 93, Issue 3 https://doi.org/10.1103/PhysRevLett.93.035503	journal	July 2004
Quantum Tunneling of Water in Beryl: A New State of the Water Molecule Kolesnikov, Alexander I.; Reiter, George F.; Choudhury, Narayani Physical Review Letters, Vol. 116, Issue 16 https://doi.org/10.1103/PhysRevLett.116.167802	journal	April 2016
Calibration of an electron volt neutron spectrometer Mayers, J.; Adams, M. A. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 625, Issue 1 https://doi.org/10.1016/j.nima.2010.09.079	journal	January 2011
Supercooled and Glassy Water Debenedetti, Pablo G.; Stanley, H. Eugene Physics Today, Vol. 56, Issue 6 https://doi.org/10.1063/1.1595053	journal	June 2003
Characterisation of the incident beam and current diffraction capabilities on the VESUVIO spectrometer Romanelli, G.; Krzystyniak, M.; Senesi, R. Measurement Science and Technology, Vol. 28, Issue 9 https://doi.org/10.1088/1361-6501/aa7c2a	journal	August 2017
THz–IR spectroscopy of single H ₂ O molecules confined in nanocage of beryl crystal lattice Gorshunov, Boris P.; Zhukova, Elena S.; Torgashev, Victor I. Phase Transitions, Vol. 87, Issue 10-11 https://doi.org/10.1080/01411594.2014.954247	journal	October 2014
Strong Anisotropic Dynamics of Ultra-Confined Water Kolesnikov, Alexander I.; Anovitz, Lawrence M.; Mamontov, Eugene The Journal of Physical Chemistry B, Vol. 118, Issue 47 https://doi.org/10.1021/jp505355b	journal	August 2014
Neutron scattering lengths and cross sections Sears, Varley F. Neutron News, Vol. 3, Issue 3 https://doi.org/10.1080/10448639208218770	journal	January 1992
Water conduction through the hydrophobic channel of a carbon nanotube Hummer, G.; Rasaiah, J. C.; Noworyta, J. P. Nature, Vol. 414, Issue 6860 https://doi.org/10.1038/35102535	journal	November 2001
The real topological configuration of the extra-framework content in alkali-poor beryl: A multi-methodological study Gatta, G. Diego; Nestola, F.; Bromiley, G. D. American Mineralogist, Vol. 91, Issue 1 https://doi.org/10.2138/am.2006.1896	journal	January 2006
Quantum rotation of ortho and para-water encapsulated in a fullerene cage Beduz, C.; Carravetta, M.; Chen, J. Y. - C. Proceedings of the National Academy of Sciences, Vol. 109, Issue 32 https://doi.org/10.1073/pnas.1210790109	journal	July 2012
The orientation and vibrational states of H 2 O in synthetic alkali-free beryl Kolesov, B. A.; Geiger, C. A. Physics and Chemistry of Minerals, Vol. 27, Issue 8 https://doi.org/10.1007/s002690000102	journal	September 2000
Square ice in graphene nanocapillaries Algara-Siller, G.; Lehtinen, O.; Wang, F. C. Nature, Vol. 519, Issue 7544 https://doi.org/10.1038/nature14295	journal	March 2015
Electron-volt neutron spectroscopy: beyond fundamental systems Andreani, Carla; Krzystyniak, Maciej; Romanelli, Giovanni Advances in Physics, Vol. 66, Issue 1 https://doi.org/10.1080/00018732.2017.1317963	journal	January 2017
Compressibility and equation of state of beryl (Be3Al2Si6O18) by using a diamond anvil cell and in situ synchrotron X-ray diffraction Fan, Dawei; Xu, Jingui; Kuang, Yunqian Physics and Chemistry of Minerals, Vol. 42, Issue 7 https://doi.org/10.1007/s00269-015-0741-1	journal	March 2015
Low-Frequency Motions of H2O Molecules in Beryl from Neutron Inelastic Scattering Data Boutin, H.; Prask, H.; Safford, G. J. The Journal of Chemical Physics, Vol. 42, Issue 4 https://doi.org/10.1063/1.1696147	journal	February 1965
Anisotropic dynamics of water ultraconfined in macroscopically oriented channels of single-crystal beryl: A multifrequency analysis Anovitz, Lawrence M.; Mamontov, Eugene; ben Ishai, Paul Physical Review E, Vol. 88, Issue 5 https://doi.org/10.1103/PhysRevE.88.052306	journal	November 2013
Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments Belyanchikov, M. A.; Zhukova, E. S.; Tretiak, S. Physical Chemistry Chemical Physics, Vol. 19, Issue 45 https://doi.org/10.1039/C7CP06472A	journal	January 2017
Formation of ordered ice nanotubes inside carbon nanotubes Koga, Kenichiro; Gao, G. T.; Tanaka, Hideki Nature, Vol. 412, Issue 6849 https://doi.org/10.1038/35090532	journal	August 2001
Calculation of background effects on the VESUVIO eV neutron spectrometer Mayers, J. Measurement Science and Technology, Vol. 22, Issue 1 https://doi.org/10.1088/0957-0233/22/1/015903	journal	December 2010
Single-crystal vibrational spectra of beryl and dioptase Adams, David M.; Gardner, Ian R. Journal of the Chemical Society, Dalton Transactions, Issue 14 https://doi.org/10.1039/dt9740001502	journal	January 1974
Anomalous Ground State of the Electrons in Nanoconfined Water Reiter, G. F.; Deb, Aniruddha; Sakurai, Y. Physical Review Letters, Vol. 111, Issue 3 https://doi.org/10.1103/PhysRevLett.111.036803	journal	July 2013
Thermal expansion coefficients for indialite, emerald, and beryl Schlenker, John L.; Gibbs, G. V.; Hill, Elizabeth G. Physics and Chemistry of Minerals, Vol. 1, Issue 3 https://doi.org/10.1007/BF00307565	journal	January 1977
Quantum Behavior of Water Molecules Confined to Nanocavities in Gemstones Gorshunov, Boris P.; Zhukova, Elena S.; Torgashev, Victor I. The Journal of Physical Chemistry Letters, Vol. 4, Issue 12 https://doi.org/10.1021/jz400782j	journal	June 2013

Similar Records

Effect of fine-tuning pore structures on the dynamics of confined water

Journal Article · Tue May 28 00:00:00 EDT 2019 · Journal of Chemical Physics · OSTI ID:1461941

Kolesnikov, A. I.; Anovitz, L. M.; Hawthorne, F. C.; +2 more

Quantum Tunneling of Water in Beryl. A New State of the Water Molecule

Journal Article · Fri Apr 22 00:00:00 EDT 2016 · Physical Review Letters · OSTI ID:1461941

Kolesnikov, Alexander I.; Reiter, George F.; Choudhury, Narayani; +7 more

Quantum behavior of water nano-confined in beryl

Journal Article · Wed Mar 22 00:00:00 EDT 2017 · Journal of Chemical Physics · OSTI ID:1461941

Finkelstein, Y.; Moreh, R.; Shang, S. L.; +2 more

Title: Inelastic and deep inelastic neutron spectroscopy of water molecules under ultra-confinement

Citation Formats

References (43)

Similar Records

Related Subjects