Quantum behavior of water nano-confined in beryl

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

doi:10.1063/1.4978397

Quantum behavior of water nano-confined in beryl

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

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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 otherH₂Onano-confining systems, e.g., H₂O confined in single and double walled carbon nanotubes.

Original language	English (US)
Article number	124307
Journal	Journal of Chemical Physics
Volume	146
Issue number	12
DOIs	https://doi.org/10.1063/1.4978397
State	Published - Mar 28 2017

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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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 otherH2Onano-confining systems, e.g., H2O confined in single and double walled carbon nanotubes.",

author = "Y. Finkelstein and R. Moreh and Shang, {S. L.} and Y. Wang and Liu, {Z. K.}",

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T1 - Quantum behavior of water nano-confined in beryl

AU - Finkelstein, Y.

AU - Moreh, R.

AU - Shang, S. L.

AU - Wang, Y.

AU - Liu, Z. K.

PY - 2017/3/28

Y1 - 2017/3/28

N2 - 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 otherH2Onano-confining systems, e.g., H2O confined in single and double walled carbon nanotubes.

AB - 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 otherH2Onano-confining systems, e.g., H2O confined in single and double walled carbon nanotubes.

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Quantum behavior of water nano-confined in beryl

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