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Updated: Sep 5, 2025

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
Stability of the high-density Jagla liquid in 2D: sensitivity to parameterisation
Livia B Pártay1, György Hantal2
1Department of Chemistry, University of Warwick, Coventry, CV4 7AL, UK. Livia.Bartok-Partay@warwick.ac.uk.
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.
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