Nuclear quantum effects in water at the triple point: Using theory as a link between experiments

Cheng B, Behler J, Ceriotti M. 2016. Nuclear quantum effects in water at the triple point: Using theory as a link between experiments. The Journal of Physical Chemistry Letters. 7(12), 2210–2215.

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Journal Article | Published | English

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Author
Cheng, BingqingIST Austria; Behler, Jörg; Ceriotti, Michele
Abstract
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.
Publishing Year
Date Published
2016-06-16
Journal Title
The Journal of Physical Chemistry Letters
Volume
7
Issue
12
Page
2210-2215
eISSN
IST-REx-ID

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Cheng B, Behler J, Ceriotti M. Nuclear quantum effects in water at the triple point: Using theory as a link between experiments. The Journal of Physical Chemistry Letters. 2016;7(12):2210-2215. doi:10.1021/acs.jpclett.6b00729
Cheng, B., Behler, J., & Ceriotti, M. (2016). Nuclear quantum effects in water at the triple point: Using theory as a link between experiments. The Journal of Physical Chemistry Letters. American Chemical Society. https://doi.org/10.1021/acs.jpclett.6b00729
Cheng, Bingqing, Jörg Behler, and Michele Ceriotti. “Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link between Experiments.” The Journal of Physical Chemistry Letters. American Chemical Society, 2016. https://doi.org/10.1021/acs.jpclett.6b00729.
B. Cheng, J. Behler, and M. Ceriotti, “Nuclear quantum effects in water at the triple point: Using theory as a link between experiments,” The Journal of Physical Chemistry Letters, vol. 7, no. 12. American Chemical Society, pp. 2210–2215, 2016.
Cheng B, Behler J, Ceriotti M. 2016. Nuclear quantum effects in water at the triple point: Using theory as a link between experiments. The Journal of Physical Chemistry Letters. 7(12), 2210–2215.
Cheng, Bingqing, et al. “Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link between Experiments.” The Journal of Physical Chemistry Letters, vol. 7, no. 12, American Chemical Society, 2016, pp. 2210–15, doi:10.1021/acs.jpclett.6b00729.

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PMID: 27203358
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