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Modern Trends in Polymer Brushes: Experiment, Theory and Simulation

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A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Macromolecules".

Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 7982

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Special Issue Editor

Prof. Dr. Anatoly Darinskii

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Guest Editor

Institute of Macromolecular Compounds of the Russian Academy of Sciences, 199004 St. Petersburg, Russia
Interests: polymers; polymer brushes; dendrimers; self-organization in polymers; computer simulations
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Polymer brushes are systems consisting of polymer chains densely grafted to a (flat, spherical, or cylindrical) surface or to another single polymer chain (molecular brushes). Despite the rather long history (the first theoretical works of Alexander and de-Gennes appeared in the 1970s), polymer brushes remain an object of interest for many scientists. Along with purely theoretical interest, the driving force behind this is the wide range of applications of these systems in various fields. Examples of such applications are functional or protective coatings, composite materials, surface-engineered particles, metal–organic interfaces, micropatterning, colloids, nanoparticles, functional devices, and biological systems (artificial cilia, drug delivery systems, molecular sensors).

In the last decade, the interest of researchers has shifted towards the study of polymer brushes of complex composition and architecture. This has been stimulated by both advances in synthesis and the development of experimental and theoretical methods for studying the structure and properties of polymer brushes.

The goal of this Special Issue is to present new results concerning the structure and dynamics of the such polymer brushes obtained by use of both experimental and theoretical methods, as well as computer simulation results. Examples of applications of such systems in the various fields of engineering and biomedicine are also welcome.

Prof. Dr. Anatoly Darinskii
Guest Editor

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 submissions that pass pre-check are 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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

polymer brushes
molecular brushes
nanostructures
structure of polymer brushes
dynamics of polymer brushes
computer simulations
brushes with a complex architecture

Published Papers (3 papers)

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Research

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15 pages, 2263 KiB

Open AccessArticle

Morphology of Polymer Brushes in the Presence of Attractive Nanoparticles: Effects of Temperature

by Afshin Eskandari Nasrabad, Rozita Laghaei and Rob D. Coalson

Int. J. Mol. Sci. 2023, 24(1), 832; https://doi.org/10.3390/ijms24010832 - 3 Jan 2023

Viewed by 1481

Abstract

We study the role of temperature on the structure of pure polymer brushes and their mixture with attractive nanoparticles in flat and cylindrical geometries. It has previously been established that the addition of such nanoparticles causes the polymer brush to collapse and the intensity of the collapse depends on the attraction strength, the nanoparticle diameter, and the grafting density. In this work, we carry out molecular dynamics simulation under good solvent conditions to show how the collapse transition is affected by the temperature, for both plane grafted and inside-cylinder grafted brushes. We first examine the pure brush morphology and verify that the brush height is insensitive to temperature changes in both planar and cylindrical geometries, as expected for a polymer brush in a good solvent. On the other hand, for both system geometries, the brush structure in the presence of attractive nanoparticles is quite responsive to temperature changes. Generally speaking, for a given nanoparticle concentration, increasing the temperature causes the brush height to increase. A brush which contracts when nanoparticles are added eventually swells beyond its pure brush height as the system temperature is increased. The combination of two easily controlled external parameters, namely, concentration of nanoparticles in solution and temperature, allows for sensitive and reversible adjustment of the polymer brush height, a feature which could be exploited in designing smart polymer devices. Full article

(This article belongs to the Special Issue Modern Trends in Polymer Brushes: Experiment, Theory and Simulation)

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18 pages, 15816 KiB

Open AccessArticle

Stability of DMPC Liposomes Externally Conjugated with Branched Polyglycerol

by Alexander A. Beketov, Ivan V. Mikhailov and Anatoly A. Darinskii

Int. J. Mol. Sci. 2022, 23(16), 9142; https://doi.org/10.3390/ijms23169142 - 15 Aug 2022

Cited by 1 | Viewed by 1518

Abstract

Vesicles formed by DMPC liposomes externally conjugated with branched polyglycerol-dendrons as well as linear PEG in water solution were simulated using the DPD method. Such a structure of vesicles corresponds to the structure of polymer-grafted liposomes obtained experimentally by the post-insertion method, in which polymer chains are fixed on the outer surface of the liposome. The grafting density, generation number and spacer length of grafted dendrons were varied. It was shown that modification of the outer surface of liposomes due to grafting of hydrophilic dendrons has practically no effect on the size and shape of the vesicle, as well as on the morphology of the lipid membrane up to certain critical thresholds of grafting density, degree of polymerization, and generation number of grafted molecules. Exceeding the threshold values of these structural parameters leads to irreversible deformation of the lipid membrane. Diffusion through the membrane and the transition of grafted molecules from the outer surface of the liposome to the inner surface is not observed for dendrons with a generation number higher than one, even at high grafting densities. The critical values of the generation number and the characteristics of the molecular coating at these values were determined for various grafting densities and spacer lengths of the grafted chains. It was shown that the chemical potential of the grafted dendron can serve as a stability metric for the conjugated liposome. The chemical potential of grafted molecules was calculated using the mean field model of the spherical brush on the liposome surface. An analysis of the simulation data shows that, within the framework of the applicability of the mean field approach, the value of the chemical potential is a sufficient criterion for separating vesicles into stable and unstable forms. These results can be used as a guide for the experimental design of nanocontainers based on lipid vesicles with an external protective coating of branched macromolecules. Full article

(This article belongs to the Special Issue Modern Trends in Polymer Brushes: Experiment, Theory and Simulation)

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Review

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21 pages, 4175 KiB

Open AccessReview

Siloxanes—Versatile Materials for Surface Functionalisation and Graft Copolymers

by Karolina Glosz, Agnieszka Stolarczyk and Tomasz Jarosz

Int. J. Mol. Sci. 2020, 21(17), 6387; https://doi.org/10.3390/ijms21176387 - 2 Sep 2020

Cited by 6 | Viewed by 4346

Abstract

Siloxanes are adaptable species that have found extensive applications as versatile materials for functionalising various surfaces and as building blocks for polymers and hybrid organic-inorganic systems. The primary goal of this review is to report on and briefly explain the most relevant recent developments related to siloxanes and their applications, particularly regarding surface modification and the synthesis of graft copolymers bearing siloxane or polysiloxane segments. The key strategies for both functionalisation and synthesis of siloxane-bearing polymers are highlighted, and the various trends in the development of siloxane-based materials and the intended directions of their applications are explored. Full article

(This article belongs to the Special Issue Modern Trends in Polymer Brushes: Experiment, Theory and Simulation)

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