DC pole | Wartość | Język |
dc.contributor.author | Liszka, Karol | - |
dc.contributor.author | Grzybowski, Andrzej | - |
dc.contributor.author | Koperwas, Kajetan | - |
dc.contributor.author | Paluch, Marian | - |
dc.date.accessioned | 2022-04-26T10:50:41Z | - |
dc.date.available | 2022-04-26T10:50:41Z | - |
dc.date.issued | 2022 | - |
dc.identifier.citation | "International Journal of Molecular Sciences" (2022), Vol. 23, nr 9, s. 1-25, nr art. 4546 | pl_PL |
dc.identifier.issn | 1422-0067 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.12128/23255 | - |
dc.description.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. | pl_PL |
dc.language.iso | en | pl_PL |
dc.rights | Uznanie autorstwa 3.0 Polska | * |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/pl/ | * |
dc.subject | density scaling | pl_PL |
dc.subject | molecular anisotropy | pl_PL |
dc.subject | glass transition | pl_PL |
dc.subject | supercooled liquids | pl_PL |
dc.subject | Gay–Berne model | pl_PL |
dc.subject | molecular dynamics simulations | pl_PL |
dc.title | Density Scaling of Translational and Rotational Molecular Dynamics in a Simple Ellipsoidal Model near the Glass Transition | pl_PL |
dc.type | info:eu-repo/semantics/article | pl_PL |
dc.identifier.doi | 10.3390/ijms23094546 | - |
Pojawia się w kolekcji: | Artykuły (WNŚiT)
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