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Arrested dynamics of the dipolar hard sphere model

Elizondo Aguilera, Luis Fernando and Cortés Morales, Ernesto and Zubieta Rico, Pablo and Medina-Noyola, Magdaleno and Castañedo-Priego, Ramón and Voigtmann, Thomas and Pérez-Ángel, Gabriel (2019) Arrested dynamics of the dipolar hard sphere model. Soft Matter, 16, pp. 170-190. Royal Society of Chemistry. doi: 10.1039/c9sm00687g. ISSN 1744-683X.

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We report the combined results of molecular dynamics simulations and theoretical calculations concerning various dynamical arrest transitions in a model system representing a dipolar fluid, namely, N (soft core) rigid spheres interacting through a truncated dipole–dipole potential. By exploring different regimes of concentration and temperature, we find three distinct scenarios for the slowing down of the dynamics of the translational and orientational degrees of freedom: at low (eta = 0.2) and intermediate (eta = 0.4) volume fractions, both dynamics are strongly coupled and become simultaneously arrested upon cooling. At high concentrations (eta = 0.6), the translational dynamics shows the features of an ordinary glass transition, either by compressing or cooling down the system, but with the orientations remaining ergodic, thus indicating the existence of partially arrested states. In this density regime, but at lower temperatures, the relaxation of the orientational dynamics also freezes. The physical scenario provided by the simulations is discussed and compared against results obtained with the self-consistent generalized Langevin equation theory, and both provide a consistent description of the dynamical arrest transitions in the system. Our results are summarized in an arrested states diagram which qualitatively organizes the simulation data and provides a generic picture of the glass transitions of a dipolar fluid.

Item URL in elib:https://elib.dlr.de/133388/
Document Type:Article
Title:Arrested dynamics of the dipolar hard sphere model
AuthorsInstitution or Email of AuthorsAuthor's ORCID iDORCID Put Code
Elizondo Aguilera, Luis FernandoInstitute of Materials Physics in SpaceUNSPECIFIEDUNSPECIFIED
Cortés Morales, ErnestoUniversidad Autónoma de San Luis PotosíUNSPECIFIEDUNSPECIFIED
Zubieta Rico, PabloUniversidad Autónoma de San Luis PotosíUNSPECIFIEDUNSPECIFIED
Medina-Noyola, MagdalenoUniversidad Autónoma de San Luis PotosíUNSPECIFIEDUNSPECIFIED
Date:14 November 2019
Journal or Publication Title:Soft Matter
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In ISI Web of Science:Yes
Page Range:pp. 170-190
Publisher:Royal Society of Chemistry
Keywords:glass transition, generalized Langevin equation, dipolar fluid
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Research under Space Conditions
DLR - Research area:Raumfahrt
DLR - Program:R FR - Research under Space Conditions
DLR - Research theme (Project):R - Material Design and New Materials
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Physics in Space
Deposited By: Voigtmann, Dr.rer.nat. Thomas
Deposited On:09 Jan 2020 15:04
Last Modified:31 Oct 2023 13:37

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