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Modeling of Polymer Composites and Nanocomposites (2nd Edition)

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A Special Issue of Polymers (ISSN 2073-4360) belonging to the section "Polymer Physics and Theory".

Deadline for manuscript submissions: closed (31 August 2026) | Viewed by 10924

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Dr. Rafał Grzejda

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Faculty of Mechanical Engineering and Mechatronics, West Pomeranian University of Technology in Szczecin, 70-310 Szczecin, Poland
Interests: mechanics of materials; finite element method; joints in mechanical engineering; stiffness of mechanical systems; composite joints
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Special Issue Information

Dear Colleagues,

In addition to experimental research, materials engineering is now focusing on evaluating the behavior of various composite structures through the use of computational methods and the adoption of FE tools.

This Special Issue of Polymers targets critical findings, advances, and applications of the finite element method in all areas of materials engineering concerning polymer composites and nanocomposites. Papers related to the new developments in finite element analysis with respect to theoretical, computational, and modeling techniques and their applications in science and technology will be included.

Papers that cover a wide range of issues are expected, including (but not limited to) the following:

Finite element analysis;
Structural health monitoring;
Composite connections;
Deformation analysis;
Geometric modeling.

Dr. Rafał Grzejda
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 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-anonymized 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

polymer composites
polymer nanocomposites
material properties
structural morphology
finite element analysis
optimization of composites

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Related Special Issues

Modeling of Polymer Composites and Nanocomposites in Polymers (11 articles)
Modeling of Polymer Composites and Nanocomposites (3rd Edition) in Polymers

Published Papers (10 papers)

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Editorial

Jump to: Research

7 pages, 183 KB

Open AccessEditorial

Modeling of Polymer Composites and Nanocomposites (2nd Edition)

by Rafał Grzejda

Polymers 2026, 18(19), 2385; https://doi.org/10.3390/polym18192385 - 30 Sep 2026

Viewed by 204

Abstract

Polymer composites (PCs) and nanocomposites (PNs) have emerged as key materials in modern engineering, offering superior mechanical, thermal, electrical, and functional properties compared to traditional polymers [...] Full article

(This article belongs to the Special Issue Modeling of Polymer Composites and Nanocomposites (2nd Edition))

Research

Jump to: Editorial

19 pages, 2312 KB

Open AccessArticle

CFD Modeling of Rotational Speed Effects on Thermal Behavior and Temperature Excursion Minimization in Large Type IV Polymer Composite Hydrogen Storage Tanks

by Mehmet Akif Kartal and Dudu Mertgenç Yoldaş

Polymers 2026, 18(12), 1499; https://doi.org/10.3390/polym18121499 - 16 Jun 2026

Cited by 1 | Viewed by 510

Abstract

During fast-fill, large type IV polymer composite hydrogen storage tanks experience significant temperature gradients associated with both the compression of the gas and a Joule–Thomson effect that can compromise vessel integrity, significantly affecting overall safety. In order to remedy this concern, the current work proposes a novel active mixing approach in which the tank rotates, which leads to enhanced internal convective heat transfer and consequently minimizes temperature gradients. Transient CF simulations were performed using the Redlich–Kwong real-gas equation of state, capturing the high-pressure thermodynamic behavior of hydrogen precisely. The study, based on the 1000 s fast-refueling of a tank of 20.56 m³ internal volume, was carried out to assess the tangential speeds of rotation at 10, 30, and 50 rad/s, respectively. Results also show that thermal performance has a strongly nonlinear dependence on rotational speed. At 10 rad/s, a reasonably even temperature profile develops with a much lower energy cost. The most significant suppression of peak temperatures, and therefore the most efficient cooling, is seen at 30 rad/s. Nevertheless, when the rotation speed further elevates to 50 rad/s, abundant viscous dissipation heating results in an unwanted secondary temperature increase while partially counteracting the benefits brought about by improved mixing. On the whole, the results indicate that an ideal operating window more closely correlated with 30 rads/s is seen to provide the most beneficial compromise between temperature uniformity, maximum temperature limitation, and energy consumption for rapid refueling of large composite hydrogen storage systems. Full article

(This article belongs to the Special Issue Modeling of Polymer Composites and Nanocomposites (2nd Edition))

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25 pages, 2459 KB

Open AccessArticle

Short Glass Fiber-Reinforced Recycled Polyethylene Terephthalate Composites for Additive Manufacturing: Modification Strategies, Processing, Characterization and 3D Printing

by Izabela Irska, Mateusz Kasprowiak, Piotr Franciszczak, Sandra Paszkiewicz, Katarzyna Gawdzińska and Elżbieta Piesowicz

Polymers 2026, 18(10), 1155; https://doi.org/10.3390/polym18101155 - 8 May 2026

Viewed by 1051

Abstract

In response to the growing demand for sustainable manufacturing, 3D printing using recycled polyethylene terephthalate (rPET) offers a novel waste-to-value conversion method. Although the application of rPET in additive manufacturing has attracted significant attention from both the academic and industrial sectors, substantial challenges impede its further development, notably the high processing shrinkage and poor mechanical properties of the final product. This study focuses on developing recycled PET-based composites with favorable processing, thermal, and mechanical properties. Regranulates were produced via twin-screw extrusion using PET flakes, multifunctional chain extenders, and short glass fibers (GFs). The rPET-GF composites were characterized in terms of their processing, thermal, thermomechanical, and mechanical properties. Epoxy-functional chain extender modification effectively increased the molecular weight and improved the processability, whereas GF reinforcement enhanced the tensile properties of both injection-molded and FDM-manufactured parts. A primary advantage of the rPET systems developed in this study is their delayed crystallization kinetics. These findings highlight the significant potential of the composites developed herein for extrusion-based additive manufacturing (MEX-AM), as delayed crystallization facilitates enhanced interfacial adhesion, lower volumetric shrinkage, and superior dimensional stability. Full article

(This article belongs to the Special Issue Modeling of Polymer Composites and Nanocomposites (2nd Edition))

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11 pages, 669 KB

Open AccessArticle

Decoding Polyether–Cation Interactions: Computational Strategies for Agricultural Applications

by João Vitor de Jesus Damante, Enzo Ernani da Silva, Felipe Breda Alves, Bruno Andrade Fico, Renato Luis Tame Parreira, Eduardo Ferreira Molina and Renato Pereira Orenha

Polymers 2026, 18(7), 877; https://doi.org/10.3390/polym18070877 - 2 Apr 2026

Viewed by 727

Abstract

Zinc and iron are essential micronutrients in crop nutrition, and polymer-based nanogels have emerged as promising carriers to modulate their availability in sustainable agricultural systems. Here, a polymeric model receptor was designed to investigate how the nature and position of electron-donating (–NH₂) and electron-withdrawing (–NO₂) substituents control the recognition of Zn²⁺ and Fe²⁺ cations. Using a combination of density functional theory calculations, energy decomposition analysis with natural orbitals for chemical valence (EDA–NOCV), electrostatic potential (ESP) mapping, and quantum theory of atoms in molecules (QTAIM) method, the receptor–cation interactions are dissected into electrostatic, Pauli repulsion, orbital, and dispersion contributions. The results show that complex stability is governed mainly by orbital and electrostatic terms, with Fe²⁺ forming the most stable complex (−393.57 kcal mol⁻¹) with regard to a Zn²⁺ similar complex (−288.80 kcal mol⁻¹). Zn²⁺ complexes exhibit a broad tunability with substituent pattern. Electron-donating groups systematically strengthen both electrostatic and orbital components, whereas nitro substituents display a pronounced positional effect, ranging from strong destabilization to significant stabilization of Zn²⁺ binding. These findings establish molecular-level guidelines for engineering polymeric nanogels with tunable affinity and selectivity toward micronutrient cations in agricultural applications. Full article

(This article belongs to the Special Issue Modeling of Polymer Composites and Nanocomposites (2nd Edition))

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18 pages, 18790 KB

Open AccessArticle

Comparative Torsional Properties via Numerical Simulation of Triply Periodic Minimal Surfaces (TPMS): Diamond, Gyroid and Primitive Structures

by Mikhail Skibar, Rahmat Agung Susantyoko and Salman Pervaiz

Polymers 2026, 18(6), 736; https://doi.org/10.3390/polym18060736 - 18 Mar 2026

Cited by 2 | Viewed by 1530

Abstract

This work examines the simulation-based torsion properties of TPMS structures. Although TPMS structures are gaining more interest in research and potential practical applications, their torsion properties are not widely studied. In this work, sheet-based Diamond, Gyroid, and Primitive TPMS structures are analyzed numerically using the finite element method. The samples have a diameter of 20 mm and a length of 40 mm. Relative densities are 30%, 50%, and 70%, while unit cell sizes are 10 mm, 15 mm, and 20 mm. Cell geometry did not significantly affect the properties for samples with a 10 mm unit cell size. For other unit cell sizes, the shear modulus and shear yield stress were 1.5–4 times higher for the Primitive structure than for other geometries. With increasing relative density, the shear modulus and shear yield stress increased by 1.5–2 times for the Diamond and Gyroid structures, as well as for the Primitive structure with a 10 mm unit cell size. The Primitive structure with 15 mm and 20 mm unit cell sizes showed a decrease in properties with increasing relative density. Regarding the effect of unit cell size, the shear modulus and shear yield stress showed insignificant differences for the Diamond and Gyroid structures, while the Primitive structure showed dependence on unit cell size. Samples with a 15 mm unit cell size had 1.5–2 times higher shear modulus and 1.5–3 times higher shear yield stress than samples with a 10 mm unit cell size. Samples with a 20 mm unit cell size exhibited slightly lower shear modulus and shear yield stress than those with 15 mm unit cells. Full article

(This article belongs to the Special Issue Modeling of Polymer Composites and Nanocomposites (2nd Edition))

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18 pages, 1884 KB

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Simulation of Curing Deformation in Curved Composite Plates via Pultrusion Based on Thermal-Chemical-Structural Coupling

by Rui Wu, Ruifan Huang, Xianchao Wang, Zhenhua Fan and Yannan Ma

Polymers 2026, 18(6), 724; https://doi.org/10.3390/polym18060724 - 17 Mar 2026

Cited by 1 | Viewed by 885

Abstract

Curing deformation of curved pultruded composites is mainly induced by asymmetric temperature fields and accumulated residual stress during the molding process. To tackle this problem, a finite element simulation framework incorporating a curvature-corrected thermochemical model and path-dependent constitutive relationship was established in this study. Taguchi orthogonal experiments combined with analysis of variance (ANOVA) were employed to quantitatively evaluate the effects of process parameters on residual stress. Among these parameters, the bending height was identified as a statistically significant factor (F = 8.827, p < 0.05). The optimal process parameters were determined to be a bending height of 20 mm, a heating rate of 10 °C/min, a holding time of 16 s, and a pultrusion speed of 70 cm/min. Under these conditions, the residual stress was minimized to 1205.6 Pa, representing a 2.79% reduction compared with the optimal group in the orthogonal experiments. The proposed simulation framework and optimized process parameters provide a solid theoretical foundation and practical technical guidance for the precise control of curing deformation in curved pultruded composite components. Full article

(This article belongs to the Special Issue Modeling of Polymer Composites and Nanocomposites (2nd Edition))

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16 pages, 2516 KB

Open AccessArticle

Machine Learning and RSM for Lattice Structure Optimization

by Giampiero Donnici, Marco Freddi and Leonardo Frizziero

Polymers 2026, 18(5), 627; https://doi.org/10.3390/polym18050627 - 3 Mar 2026

Viewed by 961

Abstract

This study concerns the analysis of lattice structures printed with EPAX resin for the manufacturing of a motorcycling throttle cam with Response Surface Methodology (RSM) and Artificial Neural Networks (ANNs). The design of the pattern core in the lattice structure is defined parametrically to identify optimal design points (best stiffness to weight ratio in particular). Some geometric parameters used as input in RSM and in the NN analysis include the origin of the lattice structure and its spatial orientation, cell dimensions, and thicknesses. The dataset obtained with this approach is used for an RSM analysis of variance (ANOVA) to highlight the most important inputs. NN analysis is performed on the same RSM dataset to confirm the results. Both methodologies identify in-domain points of optimal design due to the typical non-linear behavior of these structures. The literature and industrial experience already provide numerous references to studies characterizing lattice structures. However, related practical applications are often incomplete and only achieve functional rather than optimal models. The approach described also aims to overcome this limitation. The software used for the design is nTop 5.0.4. Full article

(This article belongs to the Special Issue Modeling of Polymer Composites and Nanocomposites (2nd Edition))

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19 pages, 9529 KB

Open AccessArticle

Comparative Analysis and Predictive Modeling of Wear Performance of Glass- and Bamboo Fiber-Reinforced Nanoclay–Epoxy Composites Using RSM and ANN

by Syed Mansoor Ahmad, Gowrishankar Mandya Channegowda, Manjunath Shettar and Ashwini Bhat

Polymers 2025, 17(24), 3286; https://doi.org/10.3390/polym17243286 - 11 Dec 2025

Cited by 3 | Viewed by 899

Abstract

This research contributes to the field of materials engineering through an analysis of the wear performance of both glass fiber-reinforced epoxy composites (GFEC) and bamboo fiber-reinforced epoxy composites (BFEC). This study aims to assess the wear performance, defined by mass loss, of the composites under various factors: load, speed, time, nanoclay content, and composite type. Specimens are subjected to wear tests by a pin-on-disc tribometer. Composite wear performance is studied through Response Surface Methodology (RSM) and Artificial Neural Networks (ANN) as predictive models. Experimental runs are planned based on the Box–Behnken design of RSM to present a regression model that is then checked with an ANOVA analysis; afterwards, training and testing are performed using an ANN model to improve predictive accuracy. As per the results, GFEC exhibits lower mass loss compared to BFEC. For both of the composites, the mass loss is drastically reduced by the addition of nanoclay. The addition of nanoclay has more pronounced effects on BFECs than on GFECs. ANN predictions are found to be better in agreement with the experimental values compared to those derived from the RSM model. Scanning Electron Microscopy (SEM) analysis provides insight into wear mechanisms. This study demonstrates the effectiveness of a statistical and machine learning approach in optimizing wear performance in composite materials. Full article

(This article belongs to the Special Issue Modeling of Polymer Composites and Nanocomposites (2nd Edition))

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25 pages, 6231 KB

Open AccessArticle

The Introduction of Myo-Inositol in the Synthesis of Rigid Polyurethane-Polyisocyanurate (RPU/PIR) Foams and Its Effect on RPU/PIR Properties

by Joanna Liszkowska and Krzysztof Moraczewski

Polymers 2025, 17(22), 2986; https://doi.org/10.3390/polym17222986 - 10 Nov 2025

Cited by 1 | Viewed by 1427

Abstract

Myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) (In) was incorporated into rigid polyurethane/polyisocyanurate (PU/PIR) foams to investigate its effect on the degradation and performance properties of the foam, as well as its structure. The parameters studied included production temperature, processing times, strength, absorbency, and flammability. The foams were aged (degraded) in a special degradation chamber. The test results indicated the effect of myo-inositol on the foam properties. The addition of In caused a reduction in the cell diameter of the foams (measured in both directions). Absorptivity and water absorption decreased. The compressive strength of the foams increased and the flammability decreased (increased retention and decreased burning rate). As a result of foam degradation, the thickness of the degraded foam layer containing 13 wt.% myo-inositol (In13_D) increased by approximately 30% compared to the reference foam (In0_D). Full article

(This article belongs to the Special Issue Modeling of Polymer Composites and Nanocomposites (2nd Edition))

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13 pages, 1484 KB

Open AccessArticle

Development of an Empirical Model as a Prediction Tool for the Sound Absorption Performance of Wool/Soy Protein Biocomposites

by Jesús Alba, Marta Urdanpilleta, Romina del Rey, Itsaso Leceta, Pedro Guerrero and Koro de la Caba

Polymers 2025, 17(19), 2666; https://doi.org/10.3390/polym17192666 - 2 Oct 2025

Cited by 1 | Viewed by 1739

Abstract

Finding eco-friendly alternatives to the synthetic materials used for acoustic application in building industry is necessary to address environmental sustainability. Biocomposites of natural fibers combined with a biopolymer matrix emerge as a promising approach. In this study, soy protein biocomposites were prepared with 10, 15, and 20 wt% sheep wool and were added spent coffee grounds by freeze-drying to create fibro-porous biocomposites for acoustic applications. Transmission loss (TL) measurements underlined good behavior as sound insulators, with maximum values around 22 dB at 2500 Hz and even better performance than those of commercial synthetic solutions. The obtained sound absorption coefficients were competitive, as they almost reached unity at medium and high frequencies. Airflow resistivity was determined, and values were higher for the biocomposites with coffee grounds, specifically 14–18 kPa·s·m⁻² vs. 5.62–11.6 kPa·s·m⁻². Using the input of the measured airflow resistivity, an empirical model using a genetic algorithm was developed as a prediction tool for the sound absorption performance of the samples. All in all, results showcase the feasibility of employing the studied biocomposites as competitive sound insulators and absorbers in building construction industry. Full article

(This article belongs to the Special Issue Modeling of Polymer Composites and Nanocomposites (2nd Edition))

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