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Polymers
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Theoretical and Computational Polymers Science: Physics, Chemistry and Biology
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Theoretical and Computational Polymers Science: Physics, Chemistry and Biology

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

Deadline for manuscript submissions: 25 January 2025 | Viewed by 6519

Special Issue Editor

Dr. Hector Eduardo Roman

E-Mail Website
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
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The SI is focused on the theoretical aspects of linear polymers in physics, chemistry and biology, regarding both their structural and dynamical properties. Emphasis is given to the discussion of different algorithms to generate suitable chain configurations in different environments, such as in disordered structures, fractals, and in confined biological complexes like proteins and the cell nucleus. High-quality research papers discussing recent issues of interest, related to the above-mentioned subjects, are welcome. The submission of review papers dealing with the general properties and characterization of linear polymers, their modelling and scaling behaviour are encouraged to provide interested readers with unified pictures on the physical and chemical properties of these remarkable complex systems.

The theoretical descriptions should be illustrated by discussing suitable applications to specific problems related to structural, transport and dynamical properties of linear polymers, modelled, e.g., by worm-like (reptation) and Monte Carlo-type methods. The latter are suitable for generating long and densely packed self-avoiding chains in different problems, such as the growth of thin polymeric films of nanometre size, their transport behaviour in disordered environments, and their actual packing within confined volumes such as the nucleus of a cell. The studies of polymer networks, and associated anomalous rheological properties, are welcome in view of the possible connections with 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 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

  • linear polymers
  • self-avoiding random walks
  • fractals and anomalous diffusion
  • polymer dynamics: Monte Carlo—reptation methods
  • deposition of thin polymeric films
  • protein structure models: protein folding
  • packing of DNA chains within the cell
  • polymer networks
  • rheological properties
  • fractal and fractional dynamics

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Published Papers (5 papers)

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Research

15 pages, 6204 KiB  
Article
Systematic Investigation on the Swelling Response and Oil Resistance of NBR Using the Prediction Models Determined by the Modified Flory–Huggins Interaction Parameter
by Yiran Jing and Guangyong Liu
Polymers 2024, 16(19), 2696; https://doi.org/10.3390/polym16192696 - 24 Sep 2024
Viewed by 531
Abstract
The equilibrium swelling test was employed to determine the swelling response of Nitrile Butadiene Rubber (NBR) with various acrylonitrile (ACN) contents, and the three-dimensional solubility parameter (HSP) and modified Flory–Huggins interaction parameter (χHSP) were used to establish the prediction model of [...] Read more.
The equilibrium swelling test was employed to determine the swelling response of Nitrile Butadiene Rubber (NBR) with various acrylonitrile (ACN) contents, and the three-dimensional solubility parameter (HSP) and modified Flory–Huggins interaction parameter (χHSP) were used to establish the prediction model of the oil-resistant property. The results indicate that the energy difference (Ra) between NBR and solvents calculated by HSP values can be correlated with the swelling response qualitatively with an inversed “S-shape”, and high swelling response occurs at Ra < 8 MPa1/2 for NBR. For the purpose of establishing the prediction model, the new modified χHSP value has been calculated and fitted with the swelling response using exponential and logarithmic fittings, respectively. Two prediction models considering all the possible influencing factors have been obtained to determine the swelling response and oil resistance of NBR-based rubber products in bio-fuels, represented by the bio-diesel and IRM 903 test oil in this work. The swelling response of NBR can be evaluated precisely, and high swelling regions can be predicted and avoided in the new emerging fuels through the prediction models. Thus, the oil resistance of NBR-based rubber products, such as seals, holes and gaskets can be well predicted now. Full article
(This article belongs to the Special Issue Theoretical and Computational Polymers Science: Physics, Chemistry and Biology)
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20 pages, 4042 KiB  
Article
Modeling of the Time-Dependent H2 Emission and Equilibrium Time in H2-Enriched Polymers with Cylindrical, Spherical and Sheet Shapes and Comparisons with Experimental Investigations
by Jae Kap Jung, Ji Hun Lee, Jae Yeong Park and Sang Koo Jeon
Polymers 2024, 16(15), 2158; https://doi.org/10.3390/polym16152158 - 29 Jul 2024
Viewed by 655
Abstract
Time-dependent emitted H2 content modeling via a reliable diffusion analysis program was performed for H2-enriched polymers under high pressure. Here, the emitted hydrogen concentration versus elapsed time was obtained at different diffusivities and volume dimensions for cylinder-, sphere- and sheet-shaped [...] Read more.
Time-dependent emitted H2 content modeling via a reliable diffusion analysis program was performed for H2-enriched polymers under high pressure. Here, the emitted hydrogen concentration versus elapsed time was obtained at different diffusivities and volume dimensions for cylinder-, sphere- and sheet-shaped specimens. The desorption equilibrium time, defined as the time when the H2 emission content is nearly saturated, was an essential factor for determining the periodic cyclic testing and high-pressure H2 exposure effect. The equilibrium time in the desorption process was modeled. The equilibrium time revealed an exponential growth behavior with respect to the squared thickness and the squared diameter of the cylinder--shaped specimen, while it was proportional to the squared diameter for the sphere-shaped specimen and to the squared thickness for the sheet-shaped specimen. Linear relationships between the reciprocal equilibrium time and diffusivity were found for all shaped polymers. The modeling results were confirmed by analysis of the solutions using Fick’s second diffusion law and were consistent with the experimental investigations. Numerical modeling provides a useful tool for predicting the time-dependent emitted H2 behavior and desorption equilibrium time. With a known diffusivity, a complicated time-dependent emitted H2 behavior with a multi-exponential form of an infinite series could also be predicted for the three shaped samples using a diffusion analysis program. Full article
(This article belongs to the Special Issue Theoretical and Computational Polymers Science: Physics, Chemistry and Biology)
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11 pages, 1448 KiB  
Article
An Efficient and Accurate SCF Algorithm for Block Copolymer Films and Brushes Using Adaptive Discretizations
by Le Qiao, Marios Giannakou and Friederike Schmid
Polymers 2024, 16(9), 1228; https://doi.org/10.3390/polym16091228 - 27 Apr 2024
Viewed by 1067
Abstract
Self-consistent field (SCF) theory serves as a robust tool for unraveling the intricate behavior exhibited by soft polymeric materials. However, the accuracy and efficiency of SCF calculations are crucially dependent on the numerical methods employed for system discretization and equation-solving. Here, we introduce [...] Read more.
Self-consistent field (SCF) theory serves as a robust tool for unraveling the intricate behavior exhibited by soft polymeric materials. However, the accuracy and efficiency of SCF calculations are crucially dependent on the numerical methods employed for system discretization and equation-solving. Here, we introduce a simple three dimensional SCF algorithm that uses real-space methods and adaptive discretization, offering improved accuracy and efficiency for simulating polymeric systems at surfaces. Our algorithm’s efficacy is demonstrated through simulations of two distinct polymeric systems, namely, block copolymer (BCP) films and polymer brushes. By enhancing spatial resolution in regions influenced by external forces and employing finer contour discretization at grafting chain ends, we achieve significantly more accurate results at very little additional cost, enabling the study of 3D polymeric systems that were previously computationally challenging. To facilitate the widespread use of the algorithm, we have made our 1D-3D SCF code publicly available. Full article
(This article belongs to the Special Issue Theoretical and Computational Polymers Science: Physics, Chemistry and Biology)
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31 pages, 8544 KiB  
Article
Predicting Mechanical Properties of Polymer Materials Using Rate-Dependent Material Models: Finite Element Analysis of Bespoke Upper Limb Orthoses
by Syed Hammad Mian, Usama Umer, Khaja Moiduddin and Hisham Alkhalefah
Polymers 2024, 16(9), 1220; https://doi.org/10.3390/polym16091220 - 26 Apr 2024
Viewed by 1397
Abstract
Three-dimensional printing—especially with fused deposition modeling (FDM)—is widely used in the medical field as it enables customization. FDM is versatile owing to the availability of various materials, but selecting the appropriate material for a certain application can be challenging. Understanding materials’ mechanical behaviors, [...] Read more.
Three-dimensional printing—especially with fused deposition modeling (FDM)—is widely used in the medical field as it enables customization. FDM is versatile owing to the availability of various materials, but selecting the appropriate material for a certain application can be challenging. Understanding materials’ mechanical behaviors, particularly those of polymeric materials, is vital to determining their suitability for a given application. Physical testing with universal testing machines is the most used method for determining the mechanical behaviors of polymers. This method is resource-intensive and requires cylinders for compression testing and unique dumbbell-shaped specimens for tensile testing. Thus, a specialized fixture must be designed to conduct mechanical testing for the customized orthosis, which is costly and time-consuming. Finite element (FE) analysis using an appropriate material model must be performed to identify the mechanical behaviors of a customized shape (e.g., an orthosis). This study analyzed three material models, namely the Bergström–Boyce (BB), three-network (TN), and three-network viscoplastic (TNV) models, to determine the mechanical behaviors of polymer materials for personalized upper limb orthoses and examined three polymer materials: PLA, ABS, and PETG. The models were first calibrated for each material using experimental data. Once the models were calibrated and found to fit the data appropriately, they were employed to examine the customized orthosis’s mechanical behaviors through FE analysis. This approach is innovative in that it predicts the mechanical characteristics of a personalized orthosis by combining theoretical and experimental investigations. Full article
(This article belongs to the Special Issue Theoretical and Computational Polymers Science: Physics, Chemistry and Biology)
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17 pages, 3850 KiB  
Article
A Tale of Two Chains: Geometries of a Chain Model and Protein Native State Structures
by Tatjana Škrbić, Achille Giacometti, Trinh X. Hoang, Amos Maritan and Jayanth R. Banavar
Polymers 2024, 16(4), 502; https://doi.org/10.3390/polym16040502 - 12 Feb 2024
Viewed by 1444
Abstract
Linear chain molecules play a central role in polymer physics with innumerable industrial applications. They are also ubiquitous constituents of living cells. Here, we highlight the similarities and differences between two distinct ways of viewing a linear chain. We do this, on the [...] Read more.
Linear chain molecules play a central role in polymer physics with innumerable industrial applications. They are also ubiquitous constituents of living cells. Here, we highlight the similarities and differences between two distinct ways of viewing a linear chain. We do this, on the one hand, through the lens of simulations for a standard polymer chain of tethered spheres at low and high temperatures and, on the other hand, through published experimental data on an important class of biopolymers, proteins. We present detailed analyses of their local and non-local structures as well as the maps of their closest contacts. We seek to reconcile the startlingly different behaviors of the two types of chains based on symmetry considerations. Full article
(This article belongs to the Special Issue Theoretical and Computational Polymers Science: Physics, Chemistry and Biology)
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