Special Issue "Theory of Polymers at Interfaces"

A special issue of Polymers (ISSN 2073-4360). This special issue belongs to the section "Polymer Theory and Simulation".

Deadline for manuscript submissions: 31 March 2020.

Special Issue Editors

Prof. Dr. Jens-Uwe Sommer
E-Mail Website
Guest Editor
Leibniz-Institut fur Polymerforschung Dresden e.V., Institute Theory of Polymers, Dresden, Germany
Interests: Theoretical Polymer and Biopolymer Physics, computer simulations in soft matter, Statistical Physics, polymers at interfaces, polymer networks, polymer solutions, polymer crystallization, polymers and nanoparticles
Prof. Dr. Martin Kröger
E-Mail Website
Guest Editor
Polymer Physics, Department of Materials, ETH Zurich, Leopold-Ruzicka-Weg 4, CH-8093 Zurich, Switzerland
Interests: computational polymer physics; complex liquids; anisotropic liquids; coarse-graining issues; new simulation methods; nonequilibrium phenomena; polymer brushes, melts, solutions, gels, and networks; dendritic structures; scaling concepts; topology; pattern recognition; molecular dynamics
Special Issues and Collections in MDPI journals

Special Issue Information

Dear Colleagues,

Macromolecules in the vicinity of interfaces, adsorbed, attached, or depleted from surfaces, subject to confinement, or as part of self-assembled structures, nanocomposites, or multiphase systems often exhibit properties that make them differ significantly from their bulk counterparts. Adsorbed and grafted polymers change the effective surfaces and interface properties significantly and lead to new properties, such as switchable surfaces and exceptional tribological and crystallization behavior. The conformation properties and phase transitions of polymers are strongly affected by the presence of one or more phase boundaries, and many of the resulting problems of statistical physics are not yet resolved, despite the fact that polymers at surfaces and interfaces take an integral part in polymer physics research and education today. There exist a number of fundamental results for the adsorption and interface localization of flexible and semiflexible chains, polymers under confinement, and for the properties of adsorbed and grafted polymer layers. However, many important questions remain and new problems emerge in the context of polymer/biological interfaces, the influence of monomer sequences in copolymers, depletion, tack and friction effects, or multicomponent solutions in contact with surfaces and interfaces.

This Special Issue is concerned with the statics and dynamics, theory and simulation of polymers at interfaces and surfaces, including systems and phenomena listed below, in both equilibrium and out-of-equilibrium situations. The issue may thus also address polymers at interfaces subjected to flow, external stimuli or fields. New methods to model polymers at interfaces can be reported as well. Ideally, contributions focus on fundamental results, theory developments, models, mechanisms, algorithms, statistical physics, conformational statistics, and/or applications that will help to compile the current state-of-the-art and to highlight the range of application of polymers at interfaces.

Prof. Dr. Jens-Uwe Sommer
Prof. Dr. Martin Kröger
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Polymers is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Interface-induced phase transitions
  • Brushes
  • Films
  • Pores
  • Confined geometries
  • Nanocomposites
  • Coatings
  • Adsorption
  • Chemisorption
  • Translocation
  • Depletion
  • Wetting
  • Crystallization
  • Wear
  • Friction
  • Scaling behavior
  • Field theories
  • Conformational statistics
  • Statistical polymer physics
  • Kinetic theory
  • Computer simulation

Published Papers (4 papers)

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Research

Open AccessArticle
Semiflexible Polymers Interacting With Planar Surfaces: Weak versus Strong Adsorption
Polymers 2020, 12(2), 255; https://doi.org/10.3390/polym12020255 (registering DOI) - 22 Jan 2020
Abstract
Semiflexible polymers bound to planar substrates by a short-range surface potential are studied by Molecular Dynamics simulations to clarify the extent to which these chain molecules can be considered as strictly two-dimensional. Applying a coarse-grained bead-spring model, the chain length N and stiffness [...] Read more.
Semiflexible polymers bound to planar substrates by a short-range surface potential are studied by Molecular Dynamics simulations to clarify the extent to which these chain molecules can be considered as strictly two-dimensional. Applying a coarse-grained bead-spring model, the chain length N and stiffness κ as well as the strength of the adsorption potential ϵ w a l l are varied over a wide range. The excluded-volume (EV) interactions inherent in this model can also be “switched off” to provide a discretized version of the Kratky–Porod wormlike chain model. We study both local order parameters (fraction f of monomers within the range of the potential, bond-orientational order parameter η ) and the mean square gyration radius parallel, R g 2 | | , and perpendicular, R g 2 , to the wall. While for strongly adsorbed chains EV has negligible effect on f and η , we find that R g 2 | | is strongly affected when the chain contour length exceeds the persistence length. Monomer coordinates in perpendicular () direction are correlated over the scale of the deflection length which is estimated. It is found that f , η , and R g 2 converge to their asymptotic values with 1 / N corrections. For both weakly and strongly adsorbed chains, the distribution functions of “loops”, “trains”, and “tails” are analyzed. Some consequences pertaining to the analysis of experiments on adsorbed semiflexible polymers are pointed out. Full article
(This article belongs to the Special Issue Theory of Polymers at Interfaces)
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Open AccessArticle
Adsorption of a Helical Filament Subject to Thermal Fluctuations
Polymers 2020, 12(1), 192; https://doi.org/10.3390/polym12010192 - 10 Jan 2020
Abstract
We consider semiflexible chains governed by preferred curvature and twist and their flexural and twist moduli. These filaments possess a helical rather than straight three-dimensional (3D) ground state and we call them helical filaments (H-filament). Depending on the moduli, the helical shape may [...] Read more.
We consider semiflexible chains governed by preferred curvature and twist and their flexural and twist moduli. These filaments possess a helical rather than straight three-dimensional (3D) ground state and we call them helical filaments (H-filament). Depending on the moduli, the helical shape may be smeared by thermal fluctuations. Secondary superhelical structures are expected to form on top of the specific local structure of biofilaments, as is documented for vimentin. We study confinement and adsorption of helical filaments utilizing both a combination of numerical simulations and analytical theory. We investigate overall chain shapes, transverse chain fluctuations, loop and tail distributions, and energy distributions along the chain together with the mean square average height of the monomers z 2 . The number fraction of adsorbed monomers serves as an order parameter for adsorption. Signatures of adsorbed helical polymers are the occurrence of 3D helical loops/tails and spiral or wavy quasi-flat shapes. None of these arise for the Worm-Like-Chain, whose straight ground state can be embedded in a plane. Full article
(This article belongs to the Special Issue Theory of Polymers at Interfaces)
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Open AccessArticle
Grafting-Induced Structural Ordering of Lactide Chains
Polymers 2019, 11(12), 2056; https://doi.org/10.3390/polym11122056 - 11 Dec 2019
Abstract
The structure of a grafted layer of lactide chains in the “dry brush” regime immersed in a melt of chemically similar polymer was examined while varying graft lengths. To this end, microsecond atomistic molecular dynamics simulations were performed. Almost no influence of graft [...] Read more.
The structure of a grafted layer of lactide chains in the “dry brush” regime immersed in a melt of chemically similar polymer was examined while varying graft lengths. To this end, microsecond atomistic molecular dynamics simulations were performed. Almost no influence of graft length on the fraction of the grafted chains backfolded to the grafting surface was found. However, a structural ordering was unexpectedly observed in the system when the length of the grafted lactide chains was close to approximately 10 Kuhn segments. This ordering of the grafts is characterized by the formation of helical fragments whose structure is in good agreement with the experimental data for the α crystal of the lactide chains. Both the backfolding and the structural ordering may be viewed as the initial stage of the crystallization of the layer of grafted lactide chains. In contrast to the known behavior for conventional polymer brushes in the “dry brush” regime, the structure of the grafted lactide chains can be either amorphous or ordered, depending on the graft length N and the grafting density σ when their product is fixed. Full article
(This article belongs to the Special Issue Theory of Polymers at Interfaces)
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Open AccessArticle
Stretching Wormlike Chains in Narrow Tubes of Arbitrary Cross-Sections
Polymers 2019, 11(12), 2050; https://doi.org/10.3390/polym11122050 - 10 Dec 2019
Abstract
We considered the stretching of semiflexible polymer chains confined in narrow tubes with arbitrary cross-sections. Based on the wormlike chain model and technique of normal mode decomposition in statistical physics, we derived a compact analytical expression on the force-confinement-extension relation of the chains. [...] Read more.
We considered the stretching of semiflexible polymer chains confined in narrow tubes with arbitrary cross-sections. Based on the wormlike chain model and technique of normal mode decomposition in statistical physics, we derived a compact analytical expression on the force-confinement-extension relation of the chains. This single formula was generalized to be valid for tube confinements with arbitrary cross-sections. In addition, we extended the generalized bead-rod model for Brownian dynamics simulations of confined polymer chains subjected to force stretching, so that the confinement effects to the chains applied by the tubes with arbitrary cross-sections can be quantitatively taken into account through numerical simulations. Extensive simulation examples on the wormlike chains confined in tubes of various shapes quantitatively justified the theoretically derived generalized formula on the force-confinement-extension relation of the chains. Full article
(This article belongs to the Special Issue Theory of Polymers at Interfaces)
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