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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 (Be 3Al 2Si 6O 18) 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 H 2O 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 H 2O nano-confining systems, e.g., H 2O confined in single and double walled carbon nanotubes.

Authors:
 [1]; ORCiD logo [2];  [3];  [3];  [3]
  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 Lab. (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.
Finkelstein, Y., Moreh, R., Shang, S. L., Wang, Y., & Liu, Z. K. Quantum behavior of water nano-confined in beryl. United States. doi:10.1063/1.4978397.
Finkelstein, Y., Moreh, R., Shang, S. L., Wang, Y., and Liu, Z. K. Wed . "Quantum behavior of water nano-confined in beryl". United States. doi:10.1063/1.4978397. https://www.osti.gov/servlets/purl/1497729.
@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 = {2017},
month = {3}
}

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Cited by: 9 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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