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Simulation of surface-controlled phase separation in slit pores: Diffusive Ginzburg-Landau kinetics versus Molecular Dynamics

Binder, Kurt and Das, Subir K. and Horbach, Jürgen and Puri, Sanjay (2008) Simulation of surface-controlled phase separation in slit pores: Diffusive Ginzburg-Landau kinetics versus Molecular Dynamics. Computer Physics Communication, 179, pp. 1-7. DOI: 10.1016/j.cpc.2008.01.024 (In Press)

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Abstract

The phase separation kinetics of binary fluids in constrained geometry is a challenge for computer simulation, since nontrivial structure formation occurs extending from the atomic scale up to mesoscopic scales, and a very large range of time needs to be considered. One line of attack to this problem is to try nevertheless standard Molecular Dynamics (MD), another approach is to coarse-grain the model to apply a time-dependent nonlinear Ginzburg–Landau equation that is numerically integrated. For a symmetric binary mixture confined between two parallel walls that prefer one species, both approaches are applied and compared to each other. There occurs a nontrivial interplay between the formation of a stratified structure due to enrichment layers of the component preferred by the walls, and lateral phase separation. While the former process already occurs during the initial stages, the latter dominates during intermediate and late stages. The extent to which the two methods are equivalent when one suitably translates the time scales is critically discussed.

Item URL in elib:https://elib.dlr.de/54148/
Document Type:Article
Title:Simulation of surface-controlled phase separation in slit pores: Diffusive Ginzburg-Landau kinetics versus Molecular Dynamics
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Binder, KurtUniversität MainzUNSPECIFIED
Das, Subir K.Universität MainzUNSPECIFIED
Horbach, JürgenUNSPECIFIEDUNSPECIFIED
Puri, SanjayJawaharlal Nehru University, New Delhi, IndiaUNSPECIFIED
Date:2008
Journal or Publication Title:Computer Physics Communication
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In SCOPUS:No
In ISI Web of Science:Yes
Volume:179
DOI :10.1016/j.cpc.2008.01.024
Page Range:pp. 1-7
Status:In Press
Keywords:surface-directed spinodal decomposition, wetting, domain growth, time-dependent Ginzburg–Landau equation, binary Lennard–Jones mixture
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:28 Jul 2008
Last Modified:27 Apr 2009 14:57

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