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Anomalous diffusion in supercooled liquids: A long-range localizationin particle trajectories
KTH, School of Computer Science and Communication (CSC), Numerical Analysis and Computer Science, NADA.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2009 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 131, 044510- p.Article in journal (Refereed) Published
Abstract [en]

A statistical analysis of the geometries of particle trajectories in the supercooled liquid state isreported. The analysis we present here is based on the statistics of the first-passage trajectory length.We examine two structurally different fragile glass-forming liquids simulated by moleculardynamics. In both liquids, the trajectories are found to reveal three distinct diffusion regimes. Ashort-range confinement to the cage of nearest neighbors is followed by a persistent diffusionregime. At a still larger spatial scale, the particle trajectories demonstrate a novel diffusion anomaly:a long-range localization distinct from the short-range localization. This phenomenon can beinterpreted in terms of the potential-energy landscape topography with the local energy minimacoalescing into metabasins—compact domains with low escape probability. We also demonstratethat the persistent diffusion regime can be linked to the exponential decay of the self-part of thevan Hove correlation function.

Place, publisher, year, edition, pages
2009. Vol. 131, 044510- p.
Keyword [en]
Anomalous diffusion; Diffusion regimes; Escape probability; Exponential decays; First-passage; Fragile glass; Local energy minima; Metabasins; Nearest neighbors; Particle trajectories; Potential energy landscapes; Range localization; Spatial scale; Statistical analysis; Supercooled liquid state; Supercooled liquids; Trajectory length; Van Hove correlation
National Category
Condensed Matter Physics Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-11567DOI: 10.1063/1.3184850ISI: 000268613700068Scopus ID: 2-s2.0-68249102273OAI: oai:DiVA.org:kth-11567DiVA: diva2:277757
Note
QC 20100805Available from: 2009-11-20 Created: 2009-11-20 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Simulation of relaxation processes in complex condensed matter systems: Algorithmic and physical aspets
Open this publication in new window or tab >>Simulation of relaxation processes in complex condensed matter systems: Algorithmic and physical aspets
2009 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis summarizes interrelated simulation studies of three different physical phenomena. The three topics are: simulation of work hardening of materials using dislocation dynamics, investigation of anomalous diffusion in supercooled liquids using molecular dynamics,and kinetic Monte-Carlo simulation of annealing of radiation damaged materials. All three topics require special algorithms in order to enable physically relevant simulations. The author's contributionconsists of development, implementation, and optimization of these algorithms, as well as interpretation of simulation results.

Place, publisher, year, edition, pages
Stockholm: KTH, 2009. ix, 27 p.
Series
Trita-CSC-A, ISSN 1653-5723 ; 2009:21
National Category
Condensed Matter Physics Computational Mathematics Materials Engineering Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-11574 (URN)978-91-7415-515-0 (ISBN)
Public defence
2009-12-10, D3, main building, Lindstedsvägen 3, KTH, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
QC 20100805Available from: 2009-11-20 Created: 2009-11-20 Last updated: 2010-08-05Bibliographically approved

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