Quantum behavior of water nano-confined in beryl

Finkelstein, Y.; Moreh, R.; Shang, S. L.; Wang, Y.; Liu, Z. K.

doi:10.1063/1.4978397

Title: Quantum behavior of water nano-confined in beryl

Journal Article · 22 March 2017 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.4978397 · OSTI ID:1497729

Finkelstein, Y. ^[1];

^[2]; Shang, S. L. ^[3]; Wang, Y. ^[3]; Liu, Z. K. ^[3]

Nuclear Research Center-Negev, Beer-Sheva (Israel)
Ben-Gurion Univ. of the Negev, Beer-Sheva, (Israel)
Pennsylvania State Univ., University Park, PA (United States)

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1497729

Journal Information:: Journal of Chemical Physics, Vol. 146, Issue 12; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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