Semiflexible polymers in lyotropic solution confined inside spherical nanoscopic “containers” with repulsive walls are studied by molecular dynamics simulations and density functional theory, as a first step to model confinement effects on stiff polymers inside of miniemulsions, vesicles, and cells. It is shown that the depletion effects caused by the monomer-wall repulsion depend distinctly on the radius R of the sphere. Further, nontrivial orientational effects occur when R, the persistence length , and the contour length L of the polymers are of similar magnitude. At intermediate densities, a “shell” of wall-attached chains is forming, such that the monomers belonging to those chains are in a layer at about the distance of one monomer from the container wall. At the same time, the density of the centers of mass of these chains is peaked somewhat further inside, but still near the wall. However, the arrangement of chains is such that the total monomer density is almost uniform in the sphere, apart from a small layering peak at the wall. It is shown that excluded volume effects among the monomers are crucial to account for this behavior, although they are negligible for comparable isolated single semiflexible chains of the same length.
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21 May 2017
Research Article|
May 19 2017
Conformations and orientational ordering of semiflexible polymers in spherical confinement
Andrey Milchev
;
Andrey Milchev
1Institute for Physical Chemistry,
Bulgarian Academia of Sciences
, 1113 Sofia, Bulgaria
2Institute of Physics,
Johannes Gutenberg University Mainz
, Staudingerweg 7, 55128 Mainz, Germany
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Sergei A. Egorov;
Sergei A. Egorov
2Institute of Physics,
Johannes Gutenberg University Mainz
, Staudingerweg 7, 55128 Mainz, Germany
3Department of Chemistry,
University of Virginia
, Charlottesville, Virginia 22901, USA
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Arash Nikoubashman
;
Arash Nikoubashman
2Institute of Physics,
Johannes Gutenberg University Mainz
, Staudingerweg 7, 55128 Mainz, Germany
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Kurt Binder
Kurt Binder
2Institute of Physics,
Johannes Gutenberg University Mainz
, Staudingerweg 7, 55128 Mainz, Germany
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J. Chem. Phys. 146, 194907 (2017)
Article history
Received:
March 20 2017
Accepted:
April 25 2017
Citation
Andrey Milchev, Sergei A. Egorov, Arash Nikoubashman, Kurt Binder; Conformations and orientational ordering of semiflexible polymers in spherical confinement. J. Chem. Phys. 21 May 2017; 146 (19): 194907. https://doi.org/10.1063/1.4983131
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