Buxton, Samuel J., Quigley, David and Habershon, Scott (2018) Data for The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice. [Dataset] (Submitted)

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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:	Dataset
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 Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing
Type of Data:	ASCII data files
Library of Congress Subject Headings (LCSH):	Quantum theory, Nuclear physics, Ice crystals -- Growth, Computational chemistry, Nucleation
Publisher:	University of Warwick, Department of Chemistry
Official Date:	5 November 2018
Dates:	Date Event 5 November 2018 Submitted
Status:	Not Peer Reviewed
Publication Status:	Submitted
Media of Output (format):	.dat
Copyright Holders:	University of Warwick
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID UNSPECIFIED [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266
Related URLs:	Related item in WRAP

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