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Computational and Experimental Approaches in Polymeric Materials, 2nd Edition

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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 17609

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Dr. Reynier Suardíaz

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Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain
Interests: biomolecular modelling; enzyme catalysis; QM/MM
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Prof. Dr. Hernández-Rodríguez Erix Wiliam

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Departamento de Medicina Traslacional, Facultad de Medicina, Universidad Católica del Maule, Talca, Chile
Interests: molecular dynamics; bioinformatics; rhodopsins
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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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Published Papers (9 papers)

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Research

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15 pages, 1047 KB

Open AccessArticle

GMDH-Guided Variable Prioritization in PAGE Block Growth of PEO-b-PAGE via Living Anionic Ring-Opening Polymerization

by Sangho Lee, Jong Dae Jang, Junhyung Bae and Tae-Hwan Kim

Polymers 2026, 18(11), 1411; https://doi.org/10.3390/polym18111411 (registering DOI) - 5 Jun 2026

Abstract

The controlled synthesis of long hydrophobic blocks in amphiphilic block copolymers remains challenging in living anionic ring-opening polymerization (LAROP), particularly when competing effects such as back-biting and solubility limitations are involved. In this study, we investigated the temperature-dependent growth of poly(allyl glycidyl ether) (PAGE) blocks in PEO-b-PAGE block copolymers synthesized via LAROP using potassium naphthalenide as a co-initiator. Systematic variation in reaction parameters revealed that reaction temperature plays a significant role in governing effective PAGE block extension and dispersity control. Lower temperatures facilitated the formation of longer PAGE blocks with dispersities below 1.1 and DP values approaching targeted compositions, whereas elevated temperatures limited block growth. A group method of data handling (GMDH) polynomial neural network was employed as an auxiliary tool to prioritize influential variables within the experimental design matrix. The GMDH-guided analysis consistently identified temperature as the most influential variable, in agreement with experimental observations. These results provide quantitative insight into the temperature-controlled propagation behavior of PAGE in LAROP systems and offer a practical framework for improving block copolymer synthesis under kinetically and thermodynamically constrained conditions. Full article

(This article belongs to the Special Issue Computational and Experimental Approaches in Polymeric Materials, 2nd Edition)

24 pages, 5567 KB

Open AccessArticle

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 - 21 Apr 2026

Viewed by 614

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 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

Open AccessArticle

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 828

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, 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

Open AccessArticle

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 2007

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 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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18 pages, 17341 KB

Open AccessReview

Selective Control Mechanisms, Quantitative Evaluation, and Sustainable Strategies for Cultural Heritage Surface Cleaning

by Jiaxin Zhang, Yutong Liu, Xiang Liu, Shanxiang Xu, Wenxuan Chen and Xinyou Liu

Polymers 2026, 18(9), 1116; https://doi.org/10.3390/polym18091116 - 30 Apr 2026

Viewed by 969

Abstract

The conservation of cultural heritage artifacts requires precise and controlled cleaning strategies to remove surface contaminants while preserving the structural and aesthetic integrity of the original materials. Over time, artifacts made of stone, paper, textiles, and other materials are exposed to environmental pollution, chemical reactions, and microbial colonization, which lead to the accumulation of complex contaminant layers and progressive material degradation. In recent years, significant advances in materials science have introduced innovative cleaning approaches, including polymer gels, microemulsions, nanomaterials, and enzyme-assisted systems, which enable selective contaminant removal with reduced risk of substrate damage. These methods provide improved control over solvent release, contaminant dissolution, and interaction with sensitive surfaces compared to conventional mechanical and chemical cleaning techniques. In addition, advanced analytical tools such as Raman spectroscopy, surface-enhanced Raman spectroscopy (SERS), and X-ray fluorescence (XRF) have enabled quantitative evaluation of cleaning efficiency and more accurate monitoring of conservation processes. This review summarizes the major contamination mechanisms affecting cultural heritage materials and discusses recent developments in cleaning technologies, functional materials, and evaluation methods. The analysis shows that selective cleaning methods can significantly minimize damage to the underlying substrate, while environmentally friendly functional materials combined with multi-dimensional quantitative evaluation provide an effective and sustainable framework for cultural heritage conservation. Full article

(This article belongs to the Special Issue Computational and Experimental Approaches in Polymeric Materials, 2nd Edition)

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18 pages, 2730 KB

Open AccessReview

Photodegradation Mechanisms and Anti-Aging Strategies of Wood Coatings: A Comprehensive Review

by Meng Xia, Hanyun Gao, Xinhao Feng and Xinyou Liu

Polymers 2026, 18(9), 1090; https://doi.org/10.3390/polym18091090 - 29 Apr 2026

Viewed by 514

Abstract

Wood coatings play a critical role in protecting wood substrates from environmental degradation, particularly ultraviolet (UV)-induced photodegradation. This review comprehensively examines the mechanisms of wood coating photodegradation, the factors influencing their durability, and current anti-aging strategies. Photodegradation arises from polymer chain scission, chemical structure reorganization, and photo-oxidation of lignin and cellulose, leading to coating chalking, cracking, gloss loss, and color changes, ultimately compromising wood mechanical properties and service life. Key anti-aging strategies include UV absorbers, which convert harmful UV radiation into heat; hindered amine light stabilizers (HALSs) that capture free radicals and quench excited-state molecules; barrier and shielding materials that form dense physical or nanostructured networks to block UV penetration and enhance mechanical and water resistance; and antioxidants that neutralize free radicals or decompose peroxides at the molecular level. Each approach can be employed individually or synergistically to enhance coating durability. Challenges remain in achieving long-term outdoor stability, balancing transparency and UV shielding, optimizing nanoparticle dispersion, and maintaining the activity of natural antioxidants. Future research should focus on multifunctional composite coatings integrating bio-based materials and nanotechnology, smart responsive systems, adaptive protection mechanisms, and standardized long-term evaluation protocols. These advancements will facilitate the development of high-performance, sustainable wood coatings and promote the value-added utilization of wood resources. Full article

(This article belongs to the Special Issue Computational and Experimental Approaches in Polymeric Materials, 2nd Edition)

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20 pages, 4283 KB

Open AccessReview

Advances in the Chemical Properties and Functional Applications of Urushiol: From Traditional Lacquerware to Modern Materials

by Shanxiang Xu, Yutong Liu, Wenxuan Chen, Jiaxin Zhang and Xinyou Liu

Polymers 2026, 18(9), 1072; https://doi.org/10.3390/polym18091072 - 29 Apr 2026

Viewed by 518

Abstract

Urushiol, the key component of natural lacquer, is emerging as a versatile bio-based phenolic platform for advanced polymer systems. Its unique catechol structure, combined with an unsaturated aliphatic side chain, provides multiple reactive sites, enabling diverse chemical pathways and tunable network architectures. This review presents a systematic analysis of urushiol-based materials within a “structure–reaction–property–application” framework. The intrinsic reactivity of urushiol, including oxidative polymerization, dynamic covalent bonding, and metal–phenolic coordination, is correlated with the formation of crosslinked networks exhibiting controllable mechanical properties, strong interfacial adhesion, and stimuli responsiveness. Recent advances in functional coatings, self-healing and reversible polymers, bioactive materials, and cultural heritage conservation are highlighted. Special emphasis is placed on dynamic network design and low-sensitization strategies to overcome limitations of traditional lacquer systems. Finally, key challenges and future directions toward controllable curing, structure–property relationships, and sustainable material design are discussed, positioning urushiol as a bridge between traditional materials and next-generation functional polymers. Full article

(This article belongs to the Special Issue Computational and Experimental Approaches in Polymeric Materials, 2nd Edition)

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38 pages, 19455 KB

Open AccessReview

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 26 | Viewed by 7144

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 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

Open AccessReview

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 38 | Viewed by 4263

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 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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