On H-dynamics of supercooled water confined in nanoporous silica

Y. Finkelstein, R. Moreh

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

We calculated the effect of temperature on the mean kinetic energy of the protons, Ke(H), in supercooled water confined in nanoporous silica using a quantum harmonic semi-empirical model. The results are in very good agreement with recently published deep inelastic neutron scattering (DINS) measurements taken at 210 K and 250 K. The calculated T-effect between 5 K and 295 K was found to be practically the same as that previously calculated for bulk H 2 O. We emphasize in this connection that the measurement of the total (isotropic) Ke(H) using the DINS technique cannot be used for distinguishing the liquid-liquid phase transition in super cooled water confined in nanoporous silica. Nonetheless, the possible occurrence of such a transition may be explored by looking for quantum competing effects between the Cartesian components of Ke(H), along and perpendicular to the hydrogen bond direction.

Original languageEnglish
Pages (from-to)83-86
Number of pages4
JournalChemical Physics
Volume523
DOIs
StatePublished - 1 Jul 2019

Keywords

  • Deep inelastic neutron scattering
  • Libration
  • Liquid-liquid transition
  • Proton kinetic energy
  • Silica Xerogel
  • Supercooled water
  • Vibrational density of states

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