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Polymers
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Computational and Experimental Approaches in Polymeric Materials, 2nd Edition
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Computational and Experimental Approaches in Polymeric Materials, 2nd Edition

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

Deadline for manuscript submissions: 31 July 2026 | Viewed by 13640

Special Issue Editors

Dr. Reynier Suardíaz

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Guest Editor
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain
Interests: biomolecular modelling; enzyme catalysis; QM/MM
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Hernández-Rodríguez Erix Wiliam

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Guest Editor
Departamento de Medicina Traslacional, Facultad de Medicina, Universidad Católica del Maule, Talca, Chile
Interests: molecular dynamics; bioinformatics; rhodopsins
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Following the success of the Special Issue "Computational and Experimental Approaches in Polymeric Materials", https://www.mdpi.com/journal/polymers/special_issues/816CP5T037, we are delighted to launch the second volume of this Special Issue, now entitled "Computational and Experimental Approaches in Polymeric Materials, 2nd Edition".

Polymers are advanced materials with numerous applications, and are present in almost every aspect of our daily life. Natural and synthetic polymers are widely employed in technology and industry, and are studied in relation to a range of scientific areas. Therefore, to fully capitalize upon the use of polymeric materials, technological advances must converge with chemical, physical, digital, and biological sciences. In addition, high-quality and in-depth insights into the physical–chemical and biological properties of polymers would facilitate the advancement of these amazing materials.

Thus, this Special Issue welcomes the submission of original research and review articles whose scope includes, but is not limited to, the following topics:

  • Synthesis of polymeric materials;
  • Theory and simulation of polymeric materials;
  • Analysis and/or characterization of polymeric materials;
  • Physics of polymeric materials;
  • Theory and simulation of polymeric materials;
  • Processing and performance of polymeric materials;
  • Functional polymeric materials;
  • Degradation of polymeric materials;
  • Dendrimers.

Dr. Reynier Suardíaz
Prof. Dr. Hernández-Rodríguez Erix Wiliam
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 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 250 words) can be sent to the Editorial Office for assessment.

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

  • theory and simulation
  • polymer-based materials
  • synthesis and characterization
  • polymer degradation
  • multi-scale simulations
  • biomedical applications
  • dendrimers

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

Published Papers (5 papers)

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Research

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24 pages, 5567 KB  
Article
The Bending Impact of the Failure Investigation of the Polymer-Reinforced Composite Protection Bars
by Ibrahim Kutay Yilmazcoban
Polymers 2026, 18(8), 1001; https://doi.org/10.3390/polym18081001 (registering DOI) - 21 Apr 2026
Abstract
It is well established that an anti-intrusion beam is a passive safety system that serves an essential role for passengers during collisions. In this study, the influence of internal reinforcements on the bending failure of a cylindrical aluminum tube was systematically investigated through [...] Read more.
It is well established that an anti-intrusion beam is a passive safety system that serves an essential role for passengers during collisions. In this study, the influence of internal reinforcements on the bending failure of a cylindrical aluminum tube was systematically investigated through a series of composite beam tests. Polymeric materials, including cast polyamide (PA6) and polypropylene (PP), with varying wall thicknesses, were deemed suitable for use as the inner reinforcement of the Al 6063-T6 tube. The test setup, which simulates impact conditions experienced by structural components in full-scale crash tests, is a powerful tool for the bending impacts in the study. To describe the connection between bending impact and quasi-static loading of composite beams, each method is compared to clarify the composite’s failure behavior. An explicit Finite Element Analysis (FEA) of impact scenarios has been performed to understand the deformation behavior of polymer-reinforced composites and to determine the absorbed impact energy, thereby clarifying which specimen is better able to absorb bending impact energy. Primarily, three polymer-reinforced specimens were accepted with a hollow Al tube. After initial tests and simulations, the expected parametric study could not be achieved except for one. Then, three more combinations were offered. For one of the three specimens, the thickness of the central reinforcement PP was increased until a fully developed shaft was produced, resulting in better-than-expected bending impact-absorbing performance. The results indicate that the energy level of the inner reinforcements with polymeric materials increased 8.8 times, to about 750 J, compared to the plain Al tube (85 J) under bending impact loads. The numerical simulations are relevant and reliable for the details of the specimens’ impact process and show good agreement with the experimental results. Finally, depending on the content, this research, rather than focusing on the fundamental concept of polymer-reinforced aluminum crash tubes, focuses on the specific dynamic bending impact evaluation of the Al, PA6, and PP configuration and the design insight that hollow PP reinforcement can accelerate fracture. In contrast, a fully filled PP core inside a PA6 sleeve can suppress splitting and substantially improve impact energy absorption. Full article
(This article belongs to the Special Issue Computational and Experimental Approaches in Polymeric Materials, 2nd Edition)
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19 pages, 1561 KB  
Article
A Design of Experiment (DoE) Approach to Evaluate the Recyclability of a Polypropylene Copolymer in Medical Technology Under the Aspect of Additive Composition
by Nele Espelage, Markus Lothar Susoff, Cathrin Schröder, Peter Blömer and Svea Petersen
Polymers 2026, 18(1), 83; https://doi.org/10.3390/polym18010083 - 27 Dec 2025
Viewed by 699
Abstract
This study evaluates the influence of repeated processing, γ-irradiation (25 kGy), and additive formulation including Irgafos 168 (I168), Tinuvin 622 (T622), and Calcium Stearate (CaSt) on a polypropylene copolymer (PP-C). Motivated by medical technology applications, the study assessed effects on optical properties, yellowing, [...] Read more.
This study evaluates the influence of repeated processing, γ-irradiation (25 kGy), and additive formulation including Irgafos 168 (I168), Tinuvin 622 (T622), and Calcium Stearate (CaSt) on a polypropylene copolymer (PP-C). Motivated by medical technology applications, the study assessed effects on optical properties, yellowing, crystallization, mechanical performance, and viscosity using a full factorial design of experiments (DoE). Results showed γ-irradiation had the most significant impact, especially on zero-shear viscosity, which decreased by 84% after the first irradiation. The Yellowness Index (YI) changed measurably, but discoloration remained imperceptible. Crystallization temperature was influenced mainly by additive interactions, while specific enthalpy was affected by processing and γ-irradiation. Elongation at break and tensile strength were predominantly influenced by γ-irradiation, with elongation at break being a sensitive indicator of degradation. Zero-shear viscosity, correlating with molecular weight, was mainly controlled by γ-irradiation, indicating chain scission without critical embrittlement. Overall, γ-irradiation exerted a stronger effect than processing or additive formulation. Zero-shear viscosity proved a reliable measure of degradation, while elongation at break offered complementary insights. Despite significant viscosity reduction, mechanical properties remained high, confirming the material’s suitability for its intended applications. Full article
(This article belongs to the Special Issue Computational and Experimental Approaches in Polymeric Materials, 2nd Edition)
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23 pages, 2951 KB  
Article
A Novel Approach to Automatically Balance Flow in Profile Extrusion Dies Through Computational Modeling
by Gabriel Wagner, João Vidal, Pierre Barbat, Jean-Marc Gonnet and João M. Nóbrega
Polymers 2025, 17(11), 1498; https://doi.org/10.3390/polym17111498 - 28 May 2025
Cited by 3 | Viewed by 1797
Abstract
This work presents a novel fully automated computational framework for optimizing profile extrusion dies, aiming to achieve balanced flow at the die flow channel outlet while minimizing total pressure drop. The framework integrates non-isothermal, non-Newtonian flow modeling in OpenFOAM with a geometry parameterization [...] Read more.
This work presents a novel fully automated computational framework for optimizing profile extrusion dies, aiming to achieve balanced flow at the die flow channel outlet while minimizing total pressure drop. The framework integrates non-isothermal, non-Newtonian flow modeling in OpenFOAM with a geometry parameterization routine in FreeCAD and a Bayesian optimization algorithm from Scikit-Optimize. A custom solver was developed to account for temperature-dependent viscosity using the Bird–Carreau–Arrhenius model, incorporating viscous dissipation and a novel boundary condition to replicate the thermal regulation used in the experimental process. For optimization, the die flow channel outlet cross-section is discretized into elemental sections, enabling localized flow analysis and establishing a convergence criterion based on the total objective function value. A case study on a tire tread die demonstrates the framework’s ability to iteratively refine internal geometry by adjusting key design parameters, resulting in significant improvements in outlet velocity uniformity and reduced pressure drop. Within the searching space, the results showed an optimal objective function of 0.2001 for the best configuration, compared to 0.7333 for the worst configuration, representing an enhancement of 72.7%. The results validate the effectiveness of the proposed framework in navigating complex design spaces with minimal manual input, offering a robust and generalizable approach to extrusion die optimization. This methodology enhances process efficiency, reduces development time, and improves final product quality, particularly for complex and asymmetric die geometries commonly found in the automotive and tire manufacturing industries. Full article
(This article belongs to the Special Issue Computational and Experimental Approaches in Polymeric Materials, 2nd Edition)
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Review

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38 pages, 19455 KB  
Review
Design and Application of Antifouling Bio-Coatings
by Jinglin Wang, Ling Li, Yage Wu and Yongchun Liu
Polymers 2025, 17(6), 793; https://doi.org/10.3390/polym17060793 - 17 Mar 2025
Cited by 20 | Viewed by 6721
Abstract
Antifouling coatings stand out as one of the highly efficient ways to mitigate surface contamination. Traditional antifouling coatings have a major drawback: they rely on highly toxic and environmentally hazardous compounds. These substances not only lead to ecological harm but also disrupt the [...] Read more.
Antifouling coatings stand out as one of the highly efficient ways to mitigate surface contamination. Traditional antifouling coatings have a major drawback: they rely on highly toxic and environmentally hazardous compounds. These substances not only lead to ecological harm but also disrupt the natural equilibrium of ecosystems. Consequently, in recent years, eco-friendly antifouling bio-coatings have emerged. This review focuses on the mechanisms and processes underlying contaminant adhesion, laying a solid foundation for grasping the principles of antifouling coating design. It further elaborates on the general strategies for developing bio-based antifouling solutions, highlighting their potential across a wide array of applications. Finally, this review carefully analyzes the current challenges confronted by antifouling bio-coatings and puts forward future development directions. Through a comprehensive overview, we aim to expand the influence of bio-based antifouling technologies, promote the further application of bio-based antifouling coatings in marine antifouling and medical antifouling fields, and provide examples for the establishment of environmental protection policies. Full article
(This article belongs to the Special Issue Computational and Experimental Approaches in Polymeric Materials, 2nd Edition)
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26 pages, 1859 KB  
Review
Support Vector Machines in Polymer Science: A Review
by Ivan Malashin, Vadim Tynchenko, Andrei Gantimurov, Vladimir Nelyub and Aleksei Borodulin
Polymers 2025, 17(4), 491; https://doi.org/10.3390/polym17040491 - 13 Feb 2025
Cited by 36 | Viewed by 3843
Abstract
Polymer science, a discipline focusing on the synthesis, characterization, and application of macromolecules, has increasingly benefited from the adoption of machine learning (ML) techniques. Among these, Support Vector Machines (SVMs) stand out for their ability to handle nonlinear relationships and high-dimensional datasets, which [...] Read more.
Polymer science, a discipline focusing on the synthesis, characterization, and application of macromolecules, has increasingly benefited from the adoption of machine learning (ML) techniques. Among these, Support Vector Machines (SVMs) stand out for their ability to handle nonlinear relationships and high-dimensional datasets, which are common in polymer research. This review explores the diverse applications of SVM in polymer science. Key examples include the prediction of mechanical and thermal properties, optimization of polymerization processes, and modeling of degradation mechanisms. The advantages of SVM are contrasted with its challenges, including computational cost, data dependency, and the need for hyperparameter tuning. Future opportunities, such as the development of polymer-specific kernels and integration with real-time manufacturing systems, are also discussed. Full article
(This article belongs to the Special Issue Computational and Experimental Approaches in Polymeric Materials, 2nd Edition)
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