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  4. Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments
 
research article

Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments

Cheng, Bingqing  
•
Behler, Joerg
•
Ceriotti, Michele  
2016
The Journal of Physical Chemistry Letters

One of the most prominent consequences of the quantum nature of light atomic nuclei is that their kinetic energy does not follow a Maxwell-Boltzmann distribution. Deep inelastic neutron scattering (DINS) experiments can measure this effect. Thus, the nuclear quantum kinetic energy can be probed directly in both ordered and disordered samples. However, the relation between the quantum kinetic energy and the atomic environment is a very indirect one, and cross-validation with theoretical modeling is therefore urgently needed. Here, we use state of the art path integral molecular dynamics techniques to compute the kinetic energy of hydrogen and oxygen nuclei in liquid, solid, and gas-phase water close to the triple point, comparing three different interatomic potentials and validating our results against equilibrium isotope fractionation measurements. We will then show how accurate simulations can draw a link between extremely precise fractionation experiments and DINS, therefore establishing a reliable benchmark for future measurements and providing key insights to increase further the accuracy of interatomic potentials for water.

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Type
research article
DOI
10.1021/acs.jpclett.6b00729
Web of Science ID

WOS:000378196000009

Author(s)
Cheng, Bingqing  
Behler, Joerg
Ceriotti, Michele  
Date Issued

2016

Publisher

Amer Chemical Soc

Published in
The Journal of Physical Chemistry Letters
Volume

7

Issue

12

Start page

2210

End page

2215

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
July 19, 2016
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/127575
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