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Modeling the instantaneous normal mode spectra of liquids as that of unstable elastic media

We study the instantaneous normal mode (INM) spectrum of a simulated soft-sphere liquid at different equilibrium temperatures T. We find that the spectrum of eigenvalues [Formula: see text] has a sharp maximum near (but not at) [Formula: see text] and decreases monotonically with [Formula: see text]...

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Detalles Bibliográficos
Autores principales: Schirmacher, Walter, Bryk, Taras, Ruocco, Giancarlo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: National Academy of Sciences 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8872781/
https://www.ncbi.nlm.nih.gov/pubmed/35169078
http://dx.doi.org/10.1073/pnas.2119288119
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author Schirmacher, Walter
Bryk, Taras
Ruocco, Giancarlo
author_facet Schirmacher, Walter
Bryk, Taras
Ruocco, Giancarlo
author_sort Schirmacher, Walter
collection PubMed
description We study the instantaneous normal mode (INM) spectrum of a simulated soft-sphere liquid at different equilibrium temperatures T. We find that the spectrum of eigenvalues [Formula: see text] has a sharp maximum near (but not at) [Formula: see text] and decreases monotonically with [Formula: see text] on both the stable and unstable sides of the spectrum. The spectral shape strongly depends on temperature. It is rather asymmetric at low temperatures (close to the dynamical critical temperature) and becomes symmetric at high temperatures. To explain these findings we present a mean-field theory for [Formula: see text] , which is based on a heterogeneous elasticity model, in which the local shear moduli exhibit spatial fluctuations, including negative values. We find good agreement between the simulation data and the model calculations, done with the help of the self-consistent Born approximation (SCBA), when we take the variance of the fluctuations to be proportional to the temperature T. More importantly, we find an empirical correlation of the positions of the maxima of [Formula: see text] with the low-frequency exponent of the density of the vibrational modes of the glasses obtained by quenching to [Formula: see text] from the temperature T. We discuss the present findings in connection to the liquid to glass transformation and its precursor phenomena.
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spelling pubmed-88727812022-02-25 Modeling the instantaneous normal mode spectra of liquids as that of unstable elastic media Schirmacher, Walter Bryk, Taras Ruocco, Giancarlo Proc Natl Acad Sci U S A Physical Sciences We study the instantaneous normal mode (INM) spectrum of a simulated soft-sphere liquid at different equilibrium temperatures T. We find that the spectrum of eigenvalues [Formula: see text] has a sharp maximum near (but not at) [Formula: see text] and decreases monotonically with [Formula: see text] on both the stable and unstable sides of the spectrum. The spectral shape strongly depends on temperature. It is rather asymmetric at low temperatures (close to the dynamical critical temperature) and becomes symmetric at high temperatures. To explain these findings we present a mean-field theory for [Formula: see text] , which is based on a heterogeneous elasticity model, in which the local shear moduli exhibit spatial fluctuations, including negative values. We find good agreement between the simulation data and the model calculations, done with the help of the self-consistent Born approximation (SCBA), when we take the variance of the fluctuations to be proportional to the temperature T. More importantly, we find an empirical correlation of the positions of the maxima of [Formula: see text] with the low-frequency exponent of the density of the vibrational modes of the glasses obtained by quenching to [Formula: see text] from the temperature T. We discuss the present findings in connection to the liquid to glass transformation and its precursor phenomena. National Academy of Sciences 2022-02-15 2022-02-22 /pmc/articles/PMC8872781/ /pubmed/35169078 http://dx.doi.org/10.1073/pnas.2119288119 Text en Copyright © 2022 the Author(s). Published by PNAS. https://creativecommons.org/licenses/by-nc-nd/4.0/This open access article is distributed under Creative Commons Attribution-NonCommercial-NoDerivatives License 4.0 (CC BY-NC-ND) (https://creativecommons.org/licenses/by-nc-nd/4.0/) .
spellingShingle Physical Sciences
Schirmacher, Walter
Bryk, Taras
Ruocco, Giancarlo
Modeling the instantaneous normal mode spectra of liquids as that of unstable elastic media
title Modeling the instantaneous normal mode spectra of liquids as that of unstable elastic media
title_full Modeling the instantaneous normal mode spectra of liquids as that of unstable elastic media
title_fullStr Modeling the instantaneous normal mode spectra of liquids as that of unstable elastic media
title_full_unstemmed Modeling the instantaneous normal mode spectra of liquids as that of unstable elastic media
title_short Modeling the instantaneous normal mode spectra of liquids as that of unstable elastic media
title_sort modeling the instantaneous normal mode spectra of liquids as that of unstable elastic media
topic Physical Sciences
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8872781/
https://www.ncbi.nlm.nih.gov/pubmed/35169078
http://dx.doi.org/10.1073/pnas.2119288119
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