Self-consistent Brownian dynamics simulation of an anisotropic brush under shear flow
Tupitsyna, Alla I. (Author), Darinskii, Anatoly A. (Author), Birhstein, Tatiana M. (Author), Amoskov, Victor M. (Author), Emri, Igor (Author)

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The behavior of an anisotropic polymer brush under a lateral shear flow is considered in the framework of a hybrid method combining a self-consistent field approach and Brownian dynamics simulation. It is shown that such a flow can induce the compression of an anisotropic brush at shear rates much smallerthan those which induce the compression of a conventional isotropic brush. Moreover, a lateral flow can initiate a thermotropic collapse which occurs as an LC phase transition. This collapse takes place at higher temperatures than in the absence of the flow. This can help to find brush compression experimentally. The variation of the internal structure of a brush(density, order parameter, and director orientation profiles, distribution of terminal groups) is also investigated. An anomalous effect of brush densification and ordering near the outer surface is observed. At large shear rates the distribution of chains over their deformation has a bimodal character: one fraction of chains is strongly stretched and another fraction remains unperturbed by the flow. Average characteristics of a brush were compared with predictions of the lattice theory for the box model where the lateral force is applied to chain ends. Satisfactory agreement was observed.

Keywords:Brownove simulacije, anizotropične ščetke, interfaces, monolayers, polymer brush
Work type:Not categorized (r6)
Tipology:1.01 - Original Scientific Article
Organization:FS - Faculty of Mechanical Engineering
Number of pages:str. 771-782
Numbering:Letn. 13, št. 9
ISSN on article:1022-1344
COBISS.SI-ID:7947291 Link is opened in a new window
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Record is a part of a journal

Title:Macromolecular theory and simulations
Shortened title:Macromol. theory simul.
Publisher:Hüthig & Wepf
COBISS.SI-ID:15031045 This link opens in a new window

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