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Kinetic energy of oxygen atoms in water and in silica hydrogel.

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Title: Kinetic energy of oxygen atoms in water and in silica hydrogel.
Authors: Finkelstein, Y.1 (AUTHOR) Jacobf@nrcn.org.il, Nemirovsky, D.2 (AUTHOR), Moreh, R.3 (AUTHOR)
Source: Chemical Physics. May2020, Vol. 533, pN.PAG-N.PAG. 1p.
Subjects: Kinetic energy, Inelastic neutron scattering, Deep inelastic collisions, Oxygen in water, Silica
Abstract: • The T-effect of the Oxygen kinetic energy, Ke(O), in silica hydrogel was DFT computed up to 325 K. • The results are higher by up to 40% than those measured by deep inelastic neutron scattering (DINS). • Subtraction of the SiO 2 contribution to the DINS values, results in negative Ke(O) of H 2 O. • This result is challenging as there is a need for more experiments to understand the huge deviation. The effect of temperature on the mean kinetic energy of Oxygen, Ke(O), in silica hydrogel (constituting of water confined in a silica Xerogel matrix) was computed between 5 and 325 K. The results are higher by up to 40% than those deduced from a recent deep inelastic neutron scattering (DINS) measurement. Note that when the mean kinetic energy of Hydrogen Ke(H) was computed using the same method a good agreement was obtained with the DINS measurement. This seems to indicate that the measured Ke(O) values are strongly underestimated due to the DINS method of analysis of the n-scattering intensities as discussed in the text. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:• The T-effect of the Oxygen kinetic energy, Ke(O), in silica hydrogel was DFT computed up to 325 K. • The results are higher by up to 40% than those measured by deep inelastic neutron scattering (DINS). • Subtraction of the SiO 2 contribution to the DINS values, results in negative Ke(O) of H 2 O. • This result is challenging as there is a need for more experiments to understand the huge deviation. The effect of temperature on the mean kinetic energy of Oxygen, Ke(O), in silica hydrogel (constituting of water confined in a silica Xerogel matrix) was computed between 5 and 325 K. The results are higher by up to 40% than those deduced from a recent deep inelastic neutron scattering (DINS) measurement. Note that when the mean kinetic energy of Hydrogen Ke(H) was computed using the same method a good agreement was obtained with the DINS measurement. This seems to indicate that the measured Ke(O) values are strongly underestimated due to the DINS method of analysis of the n-scattering intensities as discussed in the text. [ABSTRACT FROM AUTHOR]
ISSN:03010104
DOI:10.1016/j.chemphys.2020.110716