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Polymers
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Advancing Polymer Science: Molecular Dynamics Simulations and Sustainable Recycling Innovations
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Advancing Polymer Science: Molecular Dynamics Simulations and Sustainable Recycling Innovations

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

Deadline for manuscript submissions: 15 December 2025 | Viewed by 1704

Special Issue Editors

Prof. Dr. Shigeru Yao

E-Mail Website
Guest Editor
Department of Chemical Engineering, Faculty of Engineering, Fukuoka University, Fukuoka, Japan
Interests: polymer physics; functional materials; rheology; plastic mechanical recycle; compounding; molding
Special Issues, Collections and Topics in MDPI journals
Dr. Mohammed Althaf Hussain

E-Mail Website
Guest Editor
Central Research Institute, Fukuoka University, Fukuoka 814-0180, Japan
Interests: computational material science; polymer physics; modeling and simulations of plastics; computational rheology for sustainable recycling of polymers; energy materials; DFT; and non-equilibrium molecular dynamics simulations

Special Issue Information

Dear Colleagues,

The sustainable recycling of polymers has become urgent. Molecular dynamics (MD) simulations are indispensable in predicting polymer behavior and can facilitate the design of environmentally friendly materials and optimize recycling processes. MD simulations have been utilized in addressing several contemporary issues in polymer sciences and have assisted in justifying the hypothesis of experimentation. The articles included in this issue will highlight the crucial role of molecular dynamics simulations in advancing sustainable polymer recycling practices. This Special Issue focuses on the intersection of polymer science, molecular dynamics simulations, and sustainable recycling methods. These reviews emphasize the potential of MD simulations to drive innovation and propel the polymer industry toward a more sustainable future. Topics will include, but are not limited to, the following:

  • Polymer recycling and sustainable polymers;
  • Circular economy;
  • Molecular dynamics simulations, and physical, chemical, and mechanical properties;
  • Polymer rheology and relaxation;
  • Polymer crystallization and structure–property relationship;
  • Polymer physical degradation, deterioration, and regeneration;
  • Composite polymers and sustainability;
  • Biopolymers and recycling strategies.

Prof. Dr. Shigeru Yao
Dr. Mohammed Althaf Hussain
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 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

  • molecular dynamics simulations
  • non-equilibrium molecular dynamics simulations
  • polymer rheology
  • relaxation
  • polymer crystallization
  • sustainable polymers
  • mechanical behavior
  • polymer degradation or deterioration.

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Published Papers (2 papers)

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Research

16 pages, 3691 KiB  
Article
Lamellar Orientation Analysis and Mechanical Properties of Polyethylene in Stretch-Induced Crystallization
by Mohammed Althaf Hussain, Takeshi Aoyagi, Takeshi Kikutani, Wataru Takarada, Takashi Yamamoto, Syed Farooq Adil and Shigeru Yao
Polymers 2025, 17(11), 1450; https://doi.org/10.3390/polym17111450 - 23 May 2025
Viewed by 243
Abstract
Polyethylene films prepared from orientation-dependent methods are strong and resilient, have reduced permeability, and possess higher tensile strength. A molecular dynamics investigation is performed to reveal the emergence of chain folding and lamellar crystal axis alignment along the stretching axis (tilt angle) in [...] Read more.
Polyethylene films prepared from orientation-dependent methods are strong and resilient, have reduced permeability, and possess higher tensile strength. A molecular dynamics investigation is performed to reveal the emergence of chain folding and lamellar crystal axis alignment along the stretching axis (tilt angle) in the stretch-induced crystallization (SIC) of high-density polyethylene (HDPE), which mimics the internal structure of the fiber. The morphology in phase transition is assessed by the total density (ρ), degree of crystallinity (%χc), average number of entanglements per chain (<Z>), elastic modulus of the mechanical property, and lamellar chain tilt angle (θ) from the stretch-axis. The simulation emphasizes crystal formation by changing the total ρ from 0.85 g·cm−3 to 0.90 g·cm−3 and by tracking the gradual increase in % χc during stretching (~40%) and relaxation processes (~50%). Moreover, the primitive path analysis-based <Z> decreased during stretching and further in the subsequent relaxation process, supporting the alignment and thickening of the lamellar chain structure and chain folding from the random coil structure. The elastic modulus of ~350–400 MPa evidences the high alignment of the lamellar chains along the stretching axis. Consistent with the chain tilt angle of the HDPE in SAXS/WAXS experiments, the model estimated the lamellar chain title angle (θ) relative to the stretching axis to be ~20–35°. In conclusion, SIC is a convenient approach for simulating high stiffness, tensile strength, reduced permeability, and chain alignment in fiber film models, which can help design new fiber morphology-based polymers or composites. Full article
(This article belongs to the Special Issue Advancing Polymer Science: Molecular Dynamics Simulations and Sustainable Recycling Innovations)
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18 pages, 2292 KiB  
Article
Modelling Across Multiple Scales to Design Biopolymer Membranes for Sustainable Gas Separations: 2-Multiscale Approach
by Kseniya Papchenko, Eleonora Ricci and Maria Grazia De Angelis
Polymers 2024, 16(19), 2776; https://doi.org/10.3390/polym16192776 - 30 Sep 2024
Cited by 1 | Viewed by 779
Abstract
The majority of materials used for membrane-based separation of gas mixtures are non-renewable and non-biodegradable, and the assessment of alternative bio-based polymers requires expensive and time-consuming experimental campaigns. This effort can be reduced by adopting suitable modelling approaches. In this series of works, [...] Read more.
The majority of materials used for membrane-based separation of gas mixtures are non-renewable and non-biodegradable, and the assessment of alternative bio-based polymers requires expensive and time-consuming experimental campaigns. This effort can be reduced by adopting suitable modelling approaches. In this series of works, we propose various modelling approaches to assess the CO2/CH4 separation performance of eight different copolymers of 3-hydroxybutyrate and 3-hydroxyvalerate (PHBV) using a limited amount of experimental data for model calibration. In part 1, we adopted a fully atomistic approach based on Molecular Dynamics (MD), while, in this work, we propose a multiscale methodology where a molecular description of the polymers is bridged to a macroscopic prediction of its gas sorption behaviour. PHBV structures were simulated using MD to obtain pressure–volume–temperature data, which were used to parametrise the Sanchez–Lacombe Equation of State. This, in turn, allows for the evaluation of the CO2 and CH4 solubility in the copolymers at various pressures and compositions with little computational effort, enabling the estimate of the sorption-based selectivity. The gas separation performance obtained with this multiscale technique was compared to results obtained with a fully atomistic model and experimental data. The solubility–selectivity for the CO2/CH4 mixture is in reasonable agreement between the two models and the experimental data. The multiscale method presented is a time-efficient alternative to fully atomistic methods and detailed experimental campaigns and can accelerate the introduction of renewable materials in different applications. Full article
(This article belongs to the Special Issue Advancing Polymer Science: Molecular Dynamics Simulations and Sustainable Recycling Innovations)
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