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Data for 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 (2018) Data for The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice. [Dataset] (Submitted)
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Official URL: http://wrap.warwick.ac.uk/110505
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 | ||||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| 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 |
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| 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 | ||||||
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| Status: | Not Peer Reviewed | ||||||
| Publication Status: | Submitted | ||||||
| Media of Output (format): | .dat | ||||||
| Copyright Holders: | University of Warwick | ||||||
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