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.affiliation: Nuclear Research Center-Negev, Beer-Sheva 84190, Israel.
authors.forename: Y
authors.initials: Y
authors.lastname: Finkelstein
authors.affiliation: Physics Department, Ben-Gurion University of the Negev, Beer-Sheva 84105, Israel.
authors.forename: R
authors.identifier: 0000000280762560
authors.initials: R
authors.lastname: Moreh
authors.affiliation: Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
authors.forename: S L
authors.initials: SL
authors.lastname: Shang
authors.affiliation: Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
authors.forename: Y
authors.initials: Y
authors.lastname: Wang
authors.affiliation: Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
authors.forename: Z K
authors.initials: ZK
authors.lastname: Liu