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 H2O. 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.
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