NDLI: Semiflexible polymers confined in a slit pore with attractive walls: two-dimensional liquid crystalline order versus capillary nematization

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Soft Matter Vol - 13 Issue - 8

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Semiflexible polymers confined in a slit pore with attractive walls: two-dimensional liquid crystalline order versus capillary nematization

Content Provider	Royal Society of Chemistry (RSC)
Author	Binder, Kurt Milchev, Andrey Egorov, Sergei A.
Copyright Year	2017
Abstract	Semiflexible polymers under good solvent conditions interacting with attractive planar surfaces are investigated by Molecular Dynamics (MD) simulations and classical Density Functional Theory (DFT). A bead-spring type potential complemented by a bending potential is used, allowing variation of chain stiffness from completely flexible coils to rod-like polymers whose persistence length by far exceeds their contour length. Solvent is only implicitly included, monomer–monomer interactions being purely repulsive, while two types of attractive wall–monomer interactions are considered: (i) a strongly attractive Mie-type potential, appropriate for a strictly structureless wall, and (ii) a corrugated wall formed by Lennard-Jones particles arranged on a square lattice. It is found that in dilute solutions the former case leads to the formation of a strongly adsorbed surface layer, and the profile of density and orientational order in the z-direction perpendicular to the wall is predicted by DFT in nice agreement with MD. While for very low bulk densities a Kosterlitz–Thouless type transition from the isotropic phase to a phase with power-law decay of nematic correlations is suggested to occur in the strongly adsorbed layer, for larger densities a smectic-C phase in the surface layer is detected. No “capillary nematization” effect at higher bulk densities is found in this system, unlike systems with repulsive walls. This finding is attributed to the reduction of the bulk density (in the center of the slit pore) due to polymer adsorption on the attractive wall, for a system studied in the canonical ensemble. Consequently in a system with two attractive walls nematic order in the slit pore can occur only at a higher density than for a bulk system.
Starting Page	1888
Ending Page	1903
Page Count	16
File Format	HTM / HTML PDF
ISSN	1744683X
Volume Number	13
Issue Number	9
Journal	Soft Matter
DOI	10.1039/c7sm00105c
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Jones Isotropy Polymer adsorption Molecular Dynamics Liquid crystal Classical mechanics Molecular dynamics Kosterlitz Density functional theory Canonical ensemble Solvent Crystal structure
Content Type	Text
Resource Type	Article
Subject	Chemistry Condensed Matter Physics

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Semiflexible Polymers in the Bulk and Confined by Planar Walls

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c © 2005 Springer Science + Business Media, Inc. Manufactured in The Netherlands. Freezing of Mixtures Confined in a Slit Nanopore

Semiflexible polymers confined in a slit pore with attractive walls: two-dimensional liquid crystalline order versus capillary nematization

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c © 2005 Springer Science + Business Media, Inc. Manufactured in The Netherlands. Freezing of Mixtures Confined in a Slit Nanopore

Semiflexible polymers confined in a slit pore with attractive walls: two-dimensional liquid crystalline order versus capillary nematization