Unraveling quantum mechanical effects in water using isotopic fractionation.

Proceedings of the National Academy of Sciences of the United States of America
Thomas E Markland, B J Berne

Abstract

When two phases of water are at equilibrium, the ratio of hydrogen isotopes in each is slightly altered because of their different phase affinities. This isotopic fractionation process can be utilized to analyze water's movement in the world's climate. Here we show that equilibrium fractionation ratios, an entirely quantum mechanical property, also provide a sensitive probe to assess the magnitude of nuclear quantum fluctuations in water. By comparing the predictions of a series of water models, we show that those describing the OH chemical bond as rigid or harmonic greatly overpredict the magnitude of isotope fractionation. Models that account for anharmonicity in this coordinate are shown to provide much more accurate results because of their ability to give partial cancellation between inter- and intramolecular quantum effects. These results give evidence of the existence of competing quantum effects in water and allow us to identify how this cancellation varies across a wide-range of temperatures. In addition, this work demonstrates that simulation can provide accurate predictions and insights into hydrogen fractionation.

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Citations

May 11, 2012·Environmental Science & Technology·Michael NatterMing-Kuo Lee
Sep 10, 2013·Proceedings of the National Academy of Sciences of the United States of America·Michele CeriottiDavid E Manolopoulos
Apr 8, 2014·Journal of Chemical Theory and Computation·Ondrej MarsalekMark E Tuckerman
Jan 10, 2013·The Journal of Chemical Physics·Michele Ceriotti, Thomas E Markland
May 9, 2014·The Journal of Chemical Physics·Ross H McKenzieSai G Ramesh
Sep 15, 2014·The Journal of Chemical Physics·Lu WangThomas E Markland
Feb 16, 2016·The Journal of Chemical Physics·Pablo E VidelaD Laria
Dec 17, 2014·Proceedings of the National Academy of Sciences of the United States of America·Lu WangThomas E Markland
Feb 16, 2015·The Journal of Chemical Physics·David M WilkinsLiem X Dang
Apr 7, 2016·Chemical Reviews·Michele CeriottiThomas E Markland
Mar 25, 2016·The Journal of Physical Chemistry. B·Yuki NagataMischa Bonn
Aug 14, 2015·The Journal of Physical Chemistry. B·Pablo E VidelaDaniel Laria
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