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Theoretical and Computational Polymers Science: Physics, Chemistry and Biology—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: 25 March 2026 | Viewed by 1303

Special Issue Editor


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Guest Editor
Department of Physics, University of Milano-Bicocca, Piazza della Scienza 3, 20126 Milano, Italy
Interests: structural and dynamical properties of linear polymers; disordered systems and fractals; monte carlo and reptation methods; thin films from linear polymer deposition; self-avoiding walks in confined geometries; protein folding; fractal surfaces and scaling; fractional dynamics
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Special Issue Information

Dear Colleagues,

The second edition of this Special Issue focuses on the theoretical aspects of polymers in physics, chemistry, and biology, with particular emphasis on both their structural and dynamic properties. Special attention is given to the discussion of various theoretical approaches and modeling techniques that can be used to study complex polymer systems in diverse environments. Contributions that address questions relevant to both the theoretical understanding and practical applications of polymer systems are especially encouraged. We welcome high-quality research papers that explore current issues related to the above-mentioned themes. Additionally, review articles on the general properties, characterization, modeling, and dynamic behavior of polymer networks are encouraged, aiming to provide readers with a comprehensive overview of the physical and chemical properties of these complex systems.

Theoretical descriptions should be supported by relevant applications to specific problems concerning the structural, transport, and dynamic properties of polymers. All theoretical approaches are welcome, including all-atom simulations, coarse-grained models (such as worm-like chain dynamics), and Monte Carlo-type methods. Studies focusing on polymer networks and their associated anomalous rheological behaviors are particularly encouraged, especially those exploring potential links to fractal scaling and fractional dynamics.

Dr. Hector Eduardo Roman
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-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

  • linear polymers and networks
  • polymer melts and anomalous diffusion
  • all-atom molecular dynamics approaches
  • polymer dynamics: Monte Carlo methods
  • polymeric system interfaces and surface characterization
  • polymer dynamics in restricted geometries
  • packing of long polymer chains
  • rheological properties
  • fractal and fractional dynamics

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Published Papers (2 papers)

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Research

42 pages, 17996 KB  
Article
How Method Matters: The Impact of Material Characterisation Techniques on Liquid Silicone Rubber Injection Moulding Simulations
by Maurício Azevedo, Silvester Bolka and Clemens Holzer
Polymers 2025, 17(22), 3086; https://doi.org/10.3390/polym17223086 - 20 Nov 2025
Viewed by 327
Abstract
Injection moulding of liquid silicone rubber (LSR) requires reliable computer-aided engineering simulations to support process optimisation, which in turn depend on accurate material data. In this study, thermo-physical and kinetic properties of a highly filled injection moulding (IM) grade of LSR were systematically [...] Read more.
Injection moulding of liquid silicone rubber (LSR) requires reliable computer-aided engineering simulations to support process optimisation, which in turn depend on accurate material data. In this study, thermo-physical and kinetic properties of a highly filled injection moulding (IM) grade of LSR were systematically characterised using complementary experimental approaches, and their impact on simulation fidelity was critically assessed. Specific heat capacity was measured using both modulated DSC and the standard sapphire method, revealing temperature dependence but no intrinsic change during curing, with sapphire-based data incorporating enthalpic effects more realistically for process prediction. Thermal conductivity was found to be nearly constant across the processing temperature range. Curing kinetics were investigated by calorimetry and rheology, with the former supporting an autocatalytic mechanism and the latter suggesting an nth-order model, reflecting differences in detection sensitivity and onset characterisation. When implemented into injection moulding simulations, viscosity primarily affected injection pressures, while differences in specific heat capacity and curing kinetics strongly influenced predicted curing profiles and cycle times. These results emphasise that dataset choice, particularly for curing-related parameters, is critical to achieving predictive accuracy in LSR injection moulding simulations. Unlike previous studies on LSR injection moulding, which typically adapt thermoplastic-inspired characterisation methods without systematically addressing their limitations, this work introduces an organised and comparative methodology to evaluate how different material characterisation techniques influence simulation outcomes. The proposed approach establishes a methodological framework that can guide future research and improve the reliability of process simulations for LSR and other polymeric systems. Full article
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24 pages, 5078 KB  
Article
Numerical Study on Elastic Properties of Natural Fibres in Multi-Hybrid Composites
by Mughees Shahid, Gediminas Monastyreckis and Daiva Zeleniakiene
Polymers 2025, 17(22), 3031; https://doi.org/10.3390/polym17223031 - 15 Nov 2025
Viewed by 745
Abstract
This study investigates the elastic properties of bio-epoxy composites reinforced with natural fibres (flax, hemp) and synthetic fibres (S-glass), with particular focus on the effect of the fibre volume fraction (VF) ranging from 10% to 70%. Three-dimensional representative volume element (RVE) models were [...] Read more.
This study investigates the elastic properties of bio-epoxy composites reinforced with natural fibres (flax, hemp) and synthetic fibres (S-glass), with particular focus on the effect of the fibre volume fraction (VF) ranging from 10% to 70%. Three-dimensional representative volume element (RVE) models were developed for single-fibre, hybrid, and multi-fibre systems. The mean-field homogenisation (MF) approach, based on the Mori–Tanaka scheme, and finite element analysis (FEA) with periodic boundary conditions were employed to predict the effective elastic properties, including longitudinal, transverse, and shear moduli, as well as Poisson’s ratio. These numerical predictions were validated against analytical models, including the rule of mixtures, Chamis, and composite cylinder assemblage (CCA) methods. The results demonstrate that increasing the VF enhances longitudinal, transverse, and shear moduli while reducing Poisson’s ratio in natural fibre composites. The good agreement between numerical, semi-analytical, and analytical methods validates the 3D RVE models as useful tools for predicting the properties of multi-hybrid natural fibre composites, supporting their design for lightweight structural applications. Full article
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