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Agapov A, Novikov VN, Kisliuk A, et al. Role of quantum fluctuations in structural dynamics of liquids of light molecules. J Chem Phys. 2016;145(23):234507doi: 10.1063/1.4972008.
Agapov, A., Novikov, V. N., Kisliuk, A., Richert, R., & Sokolov, A. P. (2016). Role of quantum fluctuations in structural dynamics of liquids of light molecules. The Journal of chemical physics, 145(23), 234507. https://doi.org/10.1063/1.4972008
Agapov, A, et al. "Role of quantum fluctuations in structural dynamics of liquids of light molecules." The Journal of chemical physics vol. 145,23 (2016): 234507. doi: https://doi.org/10.1063/1.4972008
Agapov A, Novikov VN, Kisliuk A, Richert R, Sokolov AP. Role of quantum fluctuations in structural dynamics of liquids of light molecules. J Chem Phys. 2016 Dec 21;145(23):234507. doi: 10.1063/1.4972008. PMID: 28010087.
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J Chem Phys. 2016 Dec 21;145(23):234507. doi: 10.1063/1.4972008.

Role of quantum fluctuations in structural dynamics of liquids of light molecules.

The Journal of chemical physics

A Agapov, V N Novikov, A Kisliuk, R Richert, A P Sokolov

Affiliations

  1. Department of Chemistry and Joint Institute for Neutron Sciences, University of Tennessee, Knoxville, Tennessee 37996, USA.
  2. Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
  3. School of Molecular Sciences, Arizona State University, Tempe, Arizona 85287-1604, USA.

PMID: 28010087 DOI: 10.1063/1.4972008

Abstract

A possible role of quantum effects, such as tunneling and zero-point energy, in the structural dynamics of supercooled liquids is studied by dielectric spectroscopy. The presented results demonstrate that the liquids, bulk 3-methyl pentane and confined normal and deuterated water, have low glass transition temperature and unusually low for their class of materials steepness of the temperature dependence of structural relaxation (fragility). Although we do not find any signs of tunneling in the structural relaxation of these liquids, their unusually low fragility can be well described by the influence of the quantum fluctuations. Confined water presents an especially interesting case in comparison to the earlier data on bulk low-density amorphous and vapor deposited water. Confined water exhibits a much weaker isotope effect than bulk water, although the effect is still significant. We show that it can be ascribed to the change of the energy barrier for relaxation due to a decrease in the zero-point energy upon D/H substitution. The observed difference in the behavior of confined and bulk water demonstrates high sensitivity of quantum effects to the barrier heights and structure of water. Moreover, these results demonstrate that extrapolation of confined water properties to the bulk water behavior is questionable.

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