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

Deadline for manuscript submissions: 30 September 2026 | Viewed by 4282

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Special Issue Editors

Dr. Sagar Umesh Patil

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Mechanical and Aerospace Engineering Department, Michigan Technological University, 1400 Townsend, Houghton, MI 49931, USA
Interests: adhesives; gamma rays; irradiation; molecular dynamics; shear flow; wool; deep space; gamma rays irradiation; graphene nanocomposites; high-strength composites; mechanical performance; mechanical response; performance; polymer interfaces; space vehicles; ultrahigh strength; yarn; DFT

Dr. Sagar Shah

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Civil Engineering and Engineering Mechanics, Columbia University, 116th and Broadway, New York, NY 10027, USA
Interests: composite process modeling; computational micromechanics; integrated computational materials engineering (ICME); multiscale analysis; composite manufacturing and testing; finite element analysis (FEA); fracture mechanics

Special Issue Information

Dear Colleagues,

In recent years, the rapid design, development and deployment of components made of polymers have become essential because of their excellent structural, thermal and electrical properties. Tailoring polymers for specific applications is desirable. As these materials become more complex and critical to technological advancements, accurate modeling and simulation play a vital role in optimizing performance, reducing material waste, and accelerating the design process. This special issue focuses on the latest breakthroughs in computational techniques used to model and simulate the behavior of polymeric materials across multiple scales, from nanoscale to macroscopic performance.

Special attention will be paid, among others, to the following topics:

Molecular dynamics simulations of high-performance polymers;
Applications of quantum simulations for modeling polymers;
Prediction of thermomechanical properties of polymers and/or their composites for aerospace, energy storage devices and other emerging applications;
Multi-scale analysis of polymer matrix composites;
Computational process modeling of polymers and/or their composites;
Integrated modeling and experimental analysis of polymers and/or their composites;
Reviews introducing the latest advances in modeling and simulations of polymer.

Dr. Sagar Umesh Patil
Dr. Sagar Shah
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

force field
strain rate
molecular modeling
properties
residual stress
thermo-mechanical properties
multiscale process modeling
failure analysis
computational material engineering

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Published Papers (5 papers)

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Research

24 pages, 8301 KB

Open AccessArticle

A Reaction–Diffusion Model for Capturing Mass Loss and Microstructure Evolution in Enzymatic Degradation of Poly(ε-Caprolactone) Films

by Nanshin Nansak, Leo Creedon, Denis O’Mahoney, Ramen Ghosh and Marion McAfee

Polymers 2026, 18(10), 1248; https://doi.org/10.3390/polym18101248 - 20 May 2026

Abstract

The microstructure of semicrystalline bioresorbable polymers is central to their biomedical performance because the crystalline content influences both the mechanical stability and the degradation behaviour. Experimental studies have shown that crystallinity evolves concurrently with mass loss during enzymatic degradation. However, most existing models represent the material as a single homogeneous structure, preventing them from capturing this microstructural evolution or the state-selective mechanisms that drive it. We present a one-dimensional partial differential equation model for the enzymatic degradation of thin films, which treats the crystalline and amorphous states as distinct reactive components. Calibrated to poly(

ε

-caprolactone) (PCL) degraded by Candida antarctica lipase in vitro, the model accurately reproduces both the observed weight-loss profile and the concurrent decline in crystallinity. Parameter uncertainty analysis indicates that while there are varying degrees of confidence in individual parameter values, the overall model predictive uncertainty is well constrained. Parameter sensitivity analysis shows that the amorphous catalytic rate (the rate at which the enzyme degrades the amorphous region) is the dominant driver of degradation dynamics. The identified model parameters are used to explore the role of film thickness on the rates of mass and crystallinity loss. It was found that thin films remain largely reaction-limited, whereas thicker specimens become increasingly transport-influenced, with slower degradation and delayed structural evolution in the material interior. The model provides a useful tool to explore the effect of changing PCL film thickness on degradation rate and crystallinity-related properties without extensive experimentation. Full article

(This article belongs to the Special Issue Advances in Modeling and Simulations of Polymers)

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35 pages, 11787 KB

Open AccessArticle

A Data-Driven Framework for Predicting PHBV Biodegradation-Induced Weight Loss Based on Laboratory and Real-Environment Condition Tests

by Marianna I. Kotzabasaki, Leonidas Mindrinos, Nikolaos P. Sotiropoulos, Konstantina V. Filippou and Chrysanthos Maraveas

Polymers 2026, 18(7), 897; https://doi.org/10.3390/polym18070897 - 7 Apr 2026

Cited by 1 | Viewed by 533

Abstract

Polyhydroxyalkanoates (PHAs) emerge as promising biodegradable polymers for sustainable applications, yet predicting their biodegradation behavior under different environmental conditions remains challenging. In this study, we propose a novel data-driven computational framework for predicting biodegradation-induced weight/mass loss in PHA-based materials. A comprehensive database of poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBV)-based formulations was manually curated by systematically collecting and harmonizing material descriptors, environmental parameters, and experimental biodegradation outcomes from laboratory- and large-scale studies conducted in soil, marine, freshwater, and compost environments. Multiple regression-based quantitative structure–activity relationship (QSAR) models were developed and rigorously validated, demonstrating high predictive performance and strong correlations between polymer structure, environmental conditions and degradation behavior. “Exposure time”, “degradation environment” and “hydroxybutyrate (HB) ratio” were identified as the most important features for weight loss. Finally, the predictive model was integrated into the Jaqpot computational platform, enabling open access and facilitating data-driven assessment and design of biodegradable polymer systems. Full article

(This article belongs to the Special Issue Advances in Modeling and Simulations of Polymers)

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17 pages, 4428 KB

Open AccessArticle

Radiation Attenuation Calculation of 3D-Printed Polymers Across Variable Infill Densities and Phase Angles for Nuclear Medicine Applications

by Toni Beth Lopez, James Harold Cabalhug, Emmanuel Arriola, Marynella Laica Afable, Ranier Jude Wendell Lorenzo, Glenn Bryan Fronda, Patrick Mecarandayo, Gil Nonato Santos, Rigoberto Advincula, Alvie Astronomo and Michael Joe Alvarez

Polymers 2026, 18(1), 49; https://doi.org/10.3390/polym18010049 - 24 Dec 2025

Cited by 1 | Viewed by 1165

Abstract

This study investigates the modulation effects of varying infill densities and phase angles on the radiation attenuation properties of three 3D-printed polymers: acrylonitrile butadiene styrene (ABS), polylactic acid (PLA), and thermoplastic polyurethane (TPU). Using the EpiXS software for radiation attenuation calculations, the study assessed the linear attenuation coefficients (LACs) of the materials under different infill densities (30%, 50%, 70%, 90%, and 100%) and phase angles (0°, 30°, 45°, 60°, and 90°) for radiation in the 1–100 keV energy range, which corresponds to the X-ray spectrum. TPU demonstrated the highest attenuation values, with a baseline coefficient of 20.199 cm⁻¹ at 30% infill density, followed by PLA at 18.835 cm⁻¹, and ABS at 13.073 cm⁻¹. Statistical analysis via the Kruskal–Wallis test confirmed that infill density significantly impacts attenuation, while phase angle exhibited no significant effect, with p-values exceeding 0.05 across all materials. TPU showed the highest sensitivity to infill density, with a slope of 1.1194, compared to 0.7257 for ABS and 0.9251 for PLA, making TPU the most suitable candidate for radiation protection applications, particularly in applications where flexibility and high attenuation are required. The findings support the potential of 3D printing to produce customized, cost-effective radiation protection gear for medical and industrial applications. Future work can further optimize material designs by exploring more complex infill geometries and testing under broader radiation spectra. Full article

(This article belongs to the Special Issue Advances in Modeling and Simulations of Polymers)

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18 pages, 7391 KB

Open AccessArticle

Experimental and Simulation Studies of HPAM Microcomposite Structure and Molecular Mechanisms of Action

by Xianda Sun, Qiansong Guo, Yuchen Wang, Chengwu Xu, Wenjun Ma, Tao Liu, Yangdong Cao and Mingming Song

Polymers 2025, 17(22), 3005; https://doi.org/10.3390/polym17223005 - 12 Nov 2025

Viewed by 1195

Abstract

Continental high water-cut reservoirs commonly exhibit strong heterogeneity, high viscosity, and insufficient reservoir drive, which has motivated the deployment of polymer-based composite chemical flooding, such as surfactant–polymer (SP) and alkali–surfactant–polymer (ASP) processes. However, conventional experimental techniques have limited ability to resolve intermolecular forces, and the coupled mechanism linking “formulation composition” to “microstructural evolution” remains insufficiently defined, constraining improvements in field performance. Here, scanning electron microscopy (SEM), backscattered electron (BSE) imaging, and molecular dynamics (MD) simulations are integrated to systematically investigate microstructural features of polymer composite systems and the governing mechanisms, including hydrogen bonding and electrostatic interactions. The results show that increasing the concentration of partially hydrolyzed polyacrylamide (HPAM) promotes hydrogen bond formation and the development of network structures; a moderate amount of surfactant strengthens interactions with polymer chains, whereas overdosing loosens the structure via electrostatic repulsion; the introduction of alkali reduces polymer connectivity, shifting the system toward an ion-dominated dispersed morphology. These insights provide a mechanistic basis for elucidating the behavior of polymer composite formulations, support enhanced chemical flooding performance, and ultimately advance the economic and efficient development of oil and gas resources. Full article

(This article belongs to the Special Issue Advances in Modeling and Simulations of Polymers)

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16 pages, 1896 KB

Open AccessArticle

Modeling Approach to Calculate the Orientation of Liquid Crystal Polymers in a Flow Channel Under Varying Boundary Conditions

by Gernot Zitzenbacher

Polymers 2025, 17(16), 2209; https://doi.org/10.3390/polym17162209 - 13 Aug 2025

Cited by 1 | Viewed by 1055

Abstract

Thermotropic liquid crystal polymers comprise rigid chain segments called mesogens. This study presents a modeling approach to simulate the orientation of these mesogens in a flow channel with a rectangular cross section under no slip and wall slip boundary conditions. Rigid rods with finite length and an initial orientation are proposed. The interactions between the velocity field in the flow channel and these rods are modeled to simulate orientation. Moreover, a highly oriented boundary layer can be simulated. Orientation occurs in the flow direction close to the die wall under the no slip condition due to the high shear rate. As the distance from the die wall increases, the orientation decreases. Wall slip effectuates a more uniform orientation and causes a delay in the development of the highly oriented boundary layer. The thickness profile of this layer exhibits a shape that is analogous to that of a root function. To ensure products with high mechanical properties, it is essential to orient the mesogens at a high level in the die during manufacturing. The presented model enables the prediction of orientation in the flow channel. Therefore, this model is a useful tool to design the process in the right way to reach this goal. Full article

(This article belongs to the Special Issue Advances in Modeling and Simulations of Polymers)

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