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Stability of the high-density Jagla liquid in 2D : sensitivity to parameterisation
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Bartok-Partay, Livia and Hantal, György (2022) Stability of the high-density Jagla liquid in 2D : sensitivity to parameterisation. Soft Matter, 18 (28). pp. 5261-5270. doi:10.1039/D2SM00491G ISSN 1744-683X.
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Official URL: https://doi.org/10.1039/D2SM00491G
Abstract
We computed the pressure-temperature phase diagram of the hard-core two-scale ramp potential in two-dimensions, with the parameterisation originally suggested by Jagla[E. A. Jagla, Phys. Rev. E 63, 061501 (2001)], as well as with a series of systematically modified variants of the model to reveal the sensitivity of the stability of phases. The nested sampling method was used to explore the potential energy landscape, allowing the identification of thermodynamically relevant phases, such as low- and high-density liquids and various crystalline forms, some of which have not been reported before. We also proposed a smooth version of the potential, which is differentiable beyond the hard-core. This potential reproduces the density anomaly, but forms a dodecahedral quasi-crystal structure at high pressure. Our results allow to hypothesise on the necessary modifications of the original model in order to improve the stability of the metastable high density liquid phase in 3D.
Item Type: | Journal Article | ||||||||||
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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 > Chemistry > Computational and Theoretical Chemistry Centre |
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Library of Congress Subject Headings (LCSH): | Phase diagrams, Phase transformations (Statistical physics), Thermodynamics | ||||||||||
Journal or Publication Title: | Soft Matter | ||||||||||
Publisher: | Royal Society of Chemistry | ||||||||||
ISSN: | 1744-683X | ||||||||||
Official Date: | 28 July 2022 | ||||||||||
Dates: |
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Volume: | 18 | ||||||||||
Number: | 28 | ||||||||||
Number of Pages: | 10 | ||||||||||
Page Range: | pp. 5261-5270 | ||||||||||
DOI: | 10.1039/D2SM00491G | ||||||||||
Status: | Peer Reviewed | ||||||||||
Publication Status: | Published | ||||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||||
Date of first compliant deposit: | 27 June 2022 | ||||||||||
Date of first compliant Open Access: | 1 July 2022 | ||||||||||
RIOXX Funder/Project Grant: |
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