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The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice

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Buxton, Samuel J., Quigley, David and Habershon, Scott (2019) The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice. The Journal of Chemical Physics, 151 (14). 144503. doi:10.1063/1.5123992 ISSN 0021-9606.

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Official URL: http://dx.doi.org/10.1063/1.5123992

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Abstract

At atmospheric pressure, hexagonal ice (Ih) is thermodynamically stable relative to cubic ice (Ic), although the magnitude and underlying physical origin of this stability difference are not well defined. Pure Ic crystals are not accessible experimentally, and hence computer simulations have often been used to interrogate the relative stabilities of Ih and Ic; however, these simulations are dominated by molecular interaction models that ignore the intramolecular flexibility of individual water molecules, do not describe intermolecular hydrogen-bonding with sufficient accuracy, or ignore the role of nuclear quantum effects (NQEs) such as zero-point energy. Here, we show that when comparing the relative stability of Ih and Ic using a flexible, anharmonic molecular interaction model, while also accurately accounting for NQEs, a new picture emerges: Ih is stabilized relative to Ic as a result of subtle differences in the intramolecular geometries and intermolecular interactions of water molecules which are modulated by NQEs. Our simulations hence suggest that NQEs are a major contributor to the stabilization of Ih under terrestrial conditions and thus contribute to the well-known hexagonal (sixfold) symmetry of ice crystals.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
Faculty of Science, Engineering and Medicine > Science > Physics
Library of Congress Subject Headings (LCSH): Quantum theory , Nuclear physics, Ice crystals -- Growth, Computational chemistry , Nucleation
Journal or Publication Title: The Journal of Chemical Physics
Publisher: AIP
ISSN: 0021-9606
Official Date: 14 October 2019
Dates:
DateEvent
14 October 2019Published
8 October 2019Available
17 September 2019Accepted
Volume: 151
Number: 14
Article Number: 144503
DOI: 10.1063/1.5123992
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Date of first compliant deposit: 25 March 2021
Date of first compliant Open Access: 25 March 2021
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
UNSPECIFIED[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
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