Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
8.0
4.7
Journals
Polymers
Special Issues
Polymers, Biomolecules and Nanocomposites: Computational Perspectives
share announcement

Polymers, Biomolecules and Nanocomposites: Computational Perspectives

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

Deadline for manuscript submissions: 31 January 2025 | Viewed by 3362

Special Issue Editor

Dr. Anastassia Rissanou

E-Mail Website
Guest Editor
Theoretical & Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, 11635 Athens, Greece
Interests: computational modeling (multi-scale simulation techniques, atomistic and mesoscopic modeling); simulation studies on static; conformational and dynamic properties of polymers and colloids; biological systems (short peptides; proteins (mutations); RNA; DNA); complex materials simulation

Special Issue Information

Dear Colleagues,

Macromolecules are a very broad class of materials with potential applications in many different fields. Among them, polymers retain a prominent position due to a huge variety of parameters that can determine their functionality. Architecture, composition, chemistry, molecular weight, etc. are some of their critical features. Combined with suitable nanofillers, one can create reinforced nanocomposites with exceptional properties. Some similar features are also found in biological macromolecules (e.g., proteins), which either alone, or in combination with polymeric molecules, further expand the range of potential applications (biotechnological, medical, etc.).

This Special Issue aims to offers new insights into and reports recent progress in the field of polymers, biopolymers, and related nanocomposites, with a computational perspective on methods, models, properties, and related applications, establishing accurate structure–property relationships. Combined simulation and experimental studies would also be welcome, as they highlight the complementarity of research approaches.

Authors are invited to submit their latest results in the form of original full articles, communications, or reviews.

Dr. Anastassia Rissanou
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. Polymers is an international peer-reviewed open access semimonthly 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 2700 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

  • simulations
  • polymers
  • biomolecules
  • nanofillers
  • multiscale approaches

Benefits of Publishing in a Special Issue

  • Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
  • Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
  • Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
  • External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
  • e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.

Further information on MDPI's Special Issue polices can be found here.

Published Papers (3 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

Jump to: Review

22 pages, 3839 KiB  
Article
Exploring the Origins of Association of Poly(acrylic acid) Polyelectrolyte with Lysozyme in Aqueous Environment through Molecular Simulations and Experiments
by Maria Arnittali, Sokratis N. Tegopoulos, Apostolos Kyritsis, Vagelis Harmandaris, Aristeidis Papagiannopoulos and Anastassia N. Rissanou
Polymers 2024, 16(18), 2565; https://doi.org/10.3390/polym16182565 - 11 Sep 2024
Viewed by 895
Abstract
This study provides a detailed picture of how a protein (lysozyme) complexes with a poly(acrylic acid) polyelectrolyte (PAA) in water at the atomic level using a combination of all-atom molecular dynamics simulations and experiments. The effect of PAA and temperature on the protein’s [...] Read more.
This study provides a detailed picture of how a protein (lysozyme) complexes with a poly(acrylic acid) polyelectrolyte (PAA) in water at the atomic level using a combination of all-atom molecular dynamics simulations and experiments. The effect of PAA and temperature on the protein’s structure is explored. The simulations reveal that a lysozyme’s structure is relatively stable except from local conformational changes induced by the presence of PAA and temperature increase. The effect of a specific thermal treatment on the complexation process is investigated, revealing both structural and energetic changes. Certain types of secondary structures (i.e., α-helix) are found to undergo a partially irreversible shift upon thermal treatment, which aligns qualitatively with experimental observations. This uncovers the origins of thermally induced aggregation of lysozyme with PAA and points to new PAA/lysozyme bonds that are formed and potentially enhance the stability in the complexes. As the temperature changes, distinct amino acids are found to exhibit the closest proximity to PAA, resulting into different PAA/lysozyme interactions; consequently, a different complexation pathway is followed. Energy calculations reveal the dominant role of electrostatic interactions. This detailed information can be useful for designing new biopolymer/protein materials and understanding protein function under immobilization of polyelectrolytes and upon mild denaturation processes. Full article
(This article belongs to the Special Issue Polymers, Biomolecules and Nanocomposites: Computational Perspectives)
►▼ Show Figures

Graphical abstract

20 pages, 7367 KiB  
Article
Multiscale Modeling of Vinyl-Addition Polynorbornenes: The Effect of Stereochemistry
by Nobahar Shahidi, Jeffrey A. Laub, Konstantinos D. Vogiatzis and Manolis Doxastakis
Polymers 2024, 16(16), 2243; https://doi.org/10.3390/polym16162243 - 7 Aug 2024
Viewed by 1132
Abstract
Vinyl-addition polynorbornenes are candidates for designing high-performance polymers due to unique characteristics, which include a high glass transition temperature associated with a rigid backbone. Recent studies have established that the processability and properties of these polymers can be fine-tuned by using targeted substitutions. [...] Read more.
Vinyl-addition polynorbornenes are candidates for designing high-performance polymers due to unique characteristics, which include a high glass transition temperature associated with a rigid backbone. Recent studies have established that the processability and properties of these polymers can be fine-tuned by using targeted substitutions. However, synthesis with different catalysts results in materials with distinct properties, potentially due to the presence of various stereoisomers that are difficult to quantify experimentally. Herein, we develop all-atom models of polynorbornene oligomers based on classical force fields and density functional theory. To establish the relationship between chemical architecture, chain conformations, and melt structure, we perform detailed molecular dynamics simulations with the fine-tuned atomistic force field and propose simpler coarse-grained descriptions to address the high molecular weight limit. All-atom simulations of oligomers suggest high glass transition temperatures in the range of 550–600 K. In the melt state (800 K), meso chains form highly rigid extended coils (C∞≈11) with amorphous structural characteristics similar to the X-ray diffraction data observed in the literature. In contrast, simulations with racemo chains predict highly helical tubular chain conformations that could promote assembly into crystalline structures. Full article
(This article belongs to the Special Issue Polymers, Biomolecules and Nanocomposites: Computational Perspectives)
►▼ Show Figures

Graphical abstract

Review

Jump to: Research

21 pages, 3376 KiB  
Review
Computational Methodologies in Synthesis, Preparation and Application of Antimicrobial Polymers, Biomolecules, and Nanocomposites
by Iva Rezić and Maja Somogyi Škoc
Polymers 2024, 16(16), 2320; https://doi.org/10.3390/polym16162320 - 16 Aug 2024
Viewed by 844
Abstract
The design and optimization of antimicrobial materials (polymers, biomolecules, or nanocomposites) can be significantly advanced by computational methodologies like molecular dynamics (MD), which provide insights into the interactions and stability of the antimicrobial agents within the polymer matrix, and machine learning (ML) or [...] Read more.
The design and optimization of antimicrobial materials (polymers, biomolecules, or nanocomposites) can be significantly advanced by computational methodologies like molecular dynamics (MD), which provide insights into the interactions and stability of the antimicrobial agents within the polymer matrix, and machine learning (ML) or design of experiment (DOE), which predicts and optimizes antimicrobial efficacy and material properties. These innovations not only enhance the efficiency of developing antimicrobial polymers but also enable the creation of materials with tailored properties to meet specific application needs, ensuring safety and longevity in their usage. Therefore, this paper will present the computational methodologies employed in the synthesis and application of antimicrobial polymers, biomolecules, and nanocomposites. By leveraging advanced computational techniques such as MD, ML, or DOE, significant advancements in the design and optimization of antimicrobial materials are achieved. A comprehensive review on recent progress, together with highlights of the most relevant methodologies’ contributions to state-of-the-art materials science will be discussed, as well as future directions in the field will be foreseen. Finally, future possibilities and opportunities will be derived from the current state-of-the-art methodologies, providing perspectives on the potential evolution of polymer science and engineering of novel materials. Full article
(This article belongs to the Special Issue Polymers, Biomolecules and Nanocomposites: Computational Perspectives)
►▼ Show Figures

Figure 1

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-3
Back to TopTop