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Interdiffusion in Critical Binary Mixtures by Molecular Dynamics Simulation

Binder, Kurt and Das, Subir K. and Fisher, Michael E. and Horbach, Jürgen and Sengers, Jan V. (2007) Interdiffusion in Critical Binary Mixtures by Molecular Dynamics Simulation. Leipziger Universitätsverlag. Diffusion Fundamentals II, 2007-08-26 - 2007-08-29, L'Aquila. ISBN 978-3-86583-209-2

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A simulation study of the static and dynamic critical behavior of a symmetric binary Lennard-Jones mixture is briefly reviewed. Using a combination of semi-grand-canonical Monte Carlo (SGMC) and molecular dynamics (MD) methods near the critical temperature of liquid-liquid unmixing, the correlation length and “susceptibility” related to the critical concentration fluctuations are estimated, as well as the self- and interdiffusion coefficients. While the self-diffusion coefficient does not show a detectable critical anomaly, the interdiffusion coefficient is found to vanish when one approaches the critical temperature at fixed critical concentration. It is shown that in the corresponding Onsager coefficient both a divergent singular part and a nonsingular background term need to be taken into account. With appropriate finite-size scaling analysis (the particle numbers studied for the dynamics lie only in the range from N = 400 to 6400), the critical behavior of the interdiffusion coefficient is found to be compatible both with the theoretically predicted behavior and with corresponding experimental evidence.

Item URL in elib:https://elib.dlr.de/52154/
Document Type:Conference or Workshop Item (Speech, Paper)
Title:Interdiffusion in Critical Binary Mixtures by Molecular Dynamics Simulation
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Binder, KurtUniversität MainzUNSPECIFIED
Das, Subir K.University of MarylandUNSPECIFIED
Fisher, Michael E.University of MarylandUNSPECIFIED
Sengers, Jan V.University of MarylandUNSPECIFIED
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In ISI Web of Science:No
Page Range:pp. 120-131
Brandani, StefanoUNSPECIFIED
Chmelik, ChristianUNSPECIFIED
Publisher:Leipziger Universitätsverlag
Keywords:fluid binary mixtures; critical behavior; Monte Carlo method; molecular dynamics simulation; self-diffusion coefficient; interdiffusion coefficient; Onsager coefficient
Event Title:Diffusion Fundamentals II
Event Location:L'Aquila
Event Type:international Conference
Event Dates:2007-08-26 - 2007-08-29
HGF - Research field:Aeronautics, Space and Transport (old)
HGF - Program:Space (old)
HGF - Program Themes:W FR - Forschung unter Weltraumbedingungen (old)
DLR - Research area:Space
DLR - Program:W FR - Forschung unter Weltraumbedingungen
DLR - Research theme (Project):W - Vorhaben Materialwissenschaftliche Forschung (old)
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Physics in Space
Deposited By: Horbach, Dr.rer.nat. Jürgen
Deposited On:12 Dec 2007
Last Modified:27 Apr 2009 14:32

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