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Title: Quantum behavior of water nano-confined in beryl

Abstract

The proton mean kinetic energy, Ke(H), of water confined in nanocavities of beryl (Be3Al2Si6O18) at 5 K was obtained by simulating the partial vibrational density of states from density functional theory based first-principles calculations. The result, Ke(H) = 104.4 meV, is in remarkable agreement with the 5 K deep inelastic neutron scattering (DINS) measured value of 105 meV. This is in fact the first successful calculation that reproduces an anomalous DINS value regarding Ke(H) in nano-confined water. The calculation indicates that the vibrational states of the proton of the nano-confined water molecule distribute much differently than in ordinary H2O phases, most probably due to coupling with lattice modes of the hosting beryl nano-cage. These findings may be viewed as a promising step towards the resolution of the DINS controversial measurements on other H2O nano-confining systems, e.g., H2O confined in single and double walled carbon nanotubes.

Authors:
 [1]; ORCiD logo [2];  [3];  [3];  [3]
+ Show Author Affiliations
  1. Nuclear Research Center-Negev, Beer-Sheva (Israel)
  2. Ben-Gurion Univ. of the Negev, Beer-Sheva, (Israel)
  3. Pennsylvania State Univ., University Park, PA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1497729
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 12; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Finkelstein, Y., Moreh, R., Shang, S. L., Wang, Y., and Liu, Z. K. Quantum behavior of water nano-confined in beryl. United States: N. p., 2017. Web. doi:10.1063/1.4978397.
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Finkelstein, Y., Moreh, R., Shang, S. L., Wang, Y., & Liu, Z. K. Quantum behavior of water nano-confined in beryl. United States. https://doi.org/10.1063/1.4978397
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Finkelstein, Y., Moreh, R., Shang, S. L., Wang, Y., and Liu, Z. K. Wed . "Quantum behavior of water nano-confined in beryl". United States. https://doi.org/10.1063/1.4978397. https://www.osti.gov/servlets/purl/1497729.
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@article{osti_1497729,
title = {Quantum behavior of water nano-confined in beryl},
author = {Finkelstein, Y. and Moreh, R. and Shang, S. L. and Wang, Y. and Liu, Z. K.},
abstractNote = {The proton mean kinetic energy, Ke(H), of water confined in nanocavities of beryl (Be3Al2Si6O18) at 5 K was obtained by simulating the partial vibrational density of states from density functional theory based first-principles calculations. The result, Ke(H) = 104.4 meV, is in remarkable agreement with the 5 K deep inelastic neutron scattering (DINS) measured value of 105 meV. This is in fact the first successful calculation that reproduces an anomalous DINS value regarding Ke(H) in nano-confined water. The calculation indicates that the vibrational states of the proton of the nano-confined water molecule distribute much differently than in ordinary H2O phases, most probably due to coupling with lattice modes of the hosting beryl nano-cage. These findings may be viewed as a promising step towards the resolution of the DINS controversial measurements on other H2O nano-confining systems, e.g., H2O confined in single and double walled carbon nanotubes.},
doi = {10.1063/1.4978397},
journal = {Journal of Chemical Physics},
number = 12,
volume = 146,
place = {United States},
year = {Wed Mar 22 00:00:00 EDT 2017},
month = {Wed Mar 22 00:00:00 EDT 2017}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1063/1.4978397
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Cited by: 15 works
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Figures / Tables:

Table I Table I: Details of DFT calculations for each compound, including the space group, total atoms used in the supercell, k-points mesh, cutoff energy (Ecut in eV), and the smearing method.
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Awards
journal, August 1994

Quantum Behavior of Water Molecules Confined to Nanocavities in Gemstones
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    Works referencing / citing this record:

    Quantum Electric Dipole Lattice: Water Molecules Confined to Nanocavities in Beryl
    journal, February 2018

    • Dressel, Martin; Zhukova, Elena S.; Thomas, Victor G.
    • Journal of Infrared, Millimeter, and Terahertz Waves, Vol. 39, Issue 9
    • DOI: 10.1007/s10762-018-0472-8
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      Figures / Tables found in this record:

      Table I (p. 4)table
      Figure 1 (p. 5)figure
      Table II (p. 5)table
      Figure 2 (p. 6)figure
      Table III (p. 6)table
      Figure 3 (p. 7)figure
      Table IV (p. 7)table
      Table V (p. 7)table
      Figure 4 (p. 8)figure
      Figure 5 (p. 8)figure
      Figure 6 (p. 8)figure
      Table VI (p. 9)table
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