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Title: Density Scaling of Translational and Rotational Molecular Dynamics in a Simple Ellipsoidal Model near the Glass Transition
Authors: Liszka, Karol
Grzybowski, Andrzej
Koperwas, Kajetan
Paluch, Marian
Keywords: density scaling; molecular anisotropy; glass transition; supercooled liquids; Gay–Berne model; molecular dynamics simulations
Issue Date: 2022
Citation: "International Journal of Molecular Sciences" (2022), Vol. 23, nr 9, s. 1-25, nr art. 4546
Abstract: In this paper, we show that a simple anisotropic model of supercooled liquid properly reflects some density scaling properties observed for experimental data, contrary to many previous results obtained from isotropic models. We employ a well-known Gay–Berne model earlier parametrized to achieve a supercooling and glass transition at zero pressure to find the point of glass transition and explore volumetric and dynamic properties in the supercooled liquid state at elevated pressure. We focus on dynamic scaling properties of the anisotropic model of supercooled liquid to gain a better insight into the grounds for the density scaling idea that bears hallmarks of universality, as follows from plenty of experimental data collected near the glass transition for different dynamic quantities. As a result, the most appropriate values of the scaling exponent are established as invariants for a given anisotropy aspect ratio to successfully scale both the translational and rotational relaxation times considered as single variable functions of density /temperature. These scaling exponent values are determined based on the density scaling criterion and differ from those obtained in other ways, such as the virial–potential energy correlation and the equation of state derived from the effective short-range intermolecular potential, which is qualitatively in accordance with the results yielded from experimental data analyses. Our findings strongly suggest that there is a deep need to employ anisotropic models in the study of glass transition and supercooled liquids instead of the isotropic ones very commonly exploited in molecular dynamics simulations of supercooled liquids over the last decades.
DOI: 10.3390/ijms23094546
ISSN: 1422-0067
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