Density Scaling of Translational and Rotational Molecular Dynamics in a Simple Ellipsoidal Model near the Glass Transition.

Gay–Berne model density scaling glass transition molecular anisotropy molecular dynamics simulations supercooled liquids

Journal

International journal of molecular sciences
ISSN: 1422-0067
Titre abrégé: Int J Mol Sci
Pays: Switzerland
ID NLM: 101092791

Informations de publication

Date de publication:
20 Apr 2022
Historique:
received: 21 03 2022
revised: 15 04 2022
accepted: 17 04 2022
entrez: 14 5 2022
pubmed: 15 5 2022
medline: 18 5 2022
Statut: epublish

Résumé

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 γ 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

Identifiants

pubmed: 35562937
pii: ijms23094546
doi: 10.3390/ijms23094546
pmc: PMC9103086
pii:
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Subventions

Organisme : National Science Center
ID : 2018/30/A/ST3/00323

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Auteurs

Karol Liszka (K)

Institute of Physics, University of Silesia in Katowice, ul. 75 Pulku Piechoty 1, 41-500 Chorzow, Poland.
Silesian Center for Education and Interdisciplinary Research, ul. 75 Pulku Piechoty 1a, 41-500 Chorzow, Poland.

Andrzej Grzybowski (A)

Institute of Physics, University of Silesia in Katowice, ul. 75 Pulku Piechoty 1, 41-500 Chorzow, Poland.
Silesian Center for Education and Interdisciplinary Research, ul. 75 Pulku Piechoty 1a, 41-500 Chorzow, Poland.

Kajetan Koperwas (K)

Institute of Physics, University of Silesia in Katowice, ul. 75 Pulku Piechoty 1, 41-500 Chorzow, Poland.
Silesian Center for Education and Interdisciplinary Research, ul. 75 Pulku Piechoty 1a, 41-500 Chorzow, Poland.

Marian Paluch (M)

Institute of Physics, University of Silesia in Katowice, ul. 75 Pulku Piechoty 1, 41-500 Chorzow, Poland.
Silesian Center for Education and Interdisciplinary Research, ul. 75 Pulku Piechoty 1a, 41-500 Chorzow, Poland.

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Classifications MeSH