Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics

The Journal of Physical Chemistry Letters
David M WilkinsJames T Hynes

Abstract

We combine classical and ring polymer molecular dynamics simulations with the molecular jump model to provide a molecular description of the nuclear quantum effects (NQEs) on water reorientation and hydrogen-bond dynamics in liquid H2O and D2O. We show that while the net NQE is negligible in D2O, it leads to a ∼13% acceleration in H2O dynamics compared to a classical description. Large angular jumps-exchanging hydrogen-bond partners-are the dominant reorientation pathway (just as in a classical description); the faster reorientation dynamics arise from the increased jump rate constant. NQEs do not change the jump amplitude distribution, and no significant tunneling is found. The faster jump dynamics are quantitatively related to decreased structuring of the OO radial distribution function when NQEs are included. This is explained, via a jump model analysis, by competition between the effects of water's librational and OH stretch mode zero-point energies on the hydrogen-bond strength.

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Citations

Jun 9, 2018·Chemistry : a European Journal·Sascha Gehrke, Oldamur Hollóczki
Dec 7, 2018·Physical Chemistry Chemical Physics : PCCP·Alan GregorovičJanez Seliger
Aug 10, 2019·Physical Chemistry Chemical Physics : PCCP·Adam D WexlerGiuseppe Vitiello
Jan 17, 2020·Physical Chemistry Chemical Physics : PCCP·Lu WangThomas E Markland
Mar 10, 2020·Physical Chemistry Chemical Physics : PCCP·Yiwei ZhangDamien Laage
Apr 16, 2018·The Journal of Chemical Physics·Brendan Smith, Alexey V Akimov
Nov 6, 2018·The Journal of Chemical Physics·Zeke A Piskulich, Ward H Thompson
Jan 30, 2019·Proceedings of the National Academy of Sciences of the United States of America·Arian BergerAndrey Shalit
Mar 17, 2018·The Journal of Chemical Physics·Deepak OjhaThomas D Kühne
Mar 17, 2018·The Journal of Chemical Physics·Yair LitmanMariana Rossi
Mar 17, 2018·The Journal of Chemical Physics·Masahiko MachidaMotoyuki Shiga
Feb 17, 2021·The Journal of Chemical Physics·Zeke A PiskulichWard H Thompson
May 6, 2021·Polymers·Kacper DrużbickiFelix Fernandez-Alonso
Mar 1, 2018·The Journal of Physical Chemistry. B·Jenée D CyranMischa Bonn
Dec 13, 2018·Journal of Chemical Theory and Computation·Eva PluhařováOndrej Marsalek
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Jan 4, 2020·The Journal of Physical Chemistry Letters·Yiwei ZhangDamien Laage
Aug 14, 2020·The Journal of Physical Chemistry. B·Rossend Rey, James T Hynes
Dec 5, 2017·The Journal of Physical Chemistry. B·Guillaume StirnemannDamien Laage
Oct 20, 2018·The Journal of Physical Chemistry. B·Matti HellströmJörg Behler
Sep 16, 2021·The Journal of Physical Chemistry Letters·Sam ShepherdVenkat Kapil

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