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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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
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 > Chemistry > Computational and Theoretical Chemistry Centre
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:	Date Event 28 July 2022 Published 27 June 2022 Available 24 June 2022 Accepted 19 April 2022 Submitted
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:	Project/Grant ID RIOXX Funder Name Funder ID EP/T000163/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266
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