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 8401

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 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

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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 (7 papers)

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Research

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10 pages, 6232 KiB  
Article
The Network Construction of a New Byproduct-Free XLPE-Based Insulation Using a Click Chemistry-Type Reaction and a Theoretical Study of the Reaction Mechanism
by Yang Du, Hui Zhang, Wei Han, Xia Du, Yan Shang, Hongda Yang, Xuan Wang, Qingguo Chen and Zesheng Li
Polymers 2024, 16(24), 3536; https://doi.org/10.3390/polym16243536 - 19 Dec 2024
Viewed by 167
Abstract
Cross-linked polyethylene (XLPE) is applied in most advanced high-voltage direct-current (HVDC) power cable insulations, which are produced via dicumyl peroxide (DCP) technology. The electrical conductivity of insulation material can be increased by cross-linking byproducts from the DCP process. Hence, currently much attention is [...] Read more.
Cross-linked polyethylene (XLPE) is applied in most advanced high-voltage direct-current (HVDC) power cable insulations, which are produced via dicumyl peroxide (DCP) technology. The electrical conductivity of insulation material can be increased by cross-linking byproducts from the DCP process. Hence, currently much attention is being paid to a new process to produce cross-linking byproduct-free XLPE. The cross-linking in situ between ethylene–glycidyl methacrylate copolymer and 1,5-disubtituted pentane via reactive compounding is a substitute for DCP. The reaction potential energy information of the eighteen reaction channels was obtained at the B3LYP/6-311+G(d,p) level. Results demonstrated that epoxy groups and 1,5-disubtituted reactive groups can react in situ to realize the XLPE-based network structure via covalent linking, and epoxy ring openings yielded ester. 1,5-disubtituted pentane played a cross-linker role. The reactivity of the carboxyl group was stronger than that of the sulfydryl or hydroxyl group. The reaction channel RTS1 was more kinetically favorable due to the lower reaction Gibbs energy barrier height of 1.95 eV. The cross-linking network construction of the new XLPE insulation without byproducts opens up the possibility of DCP substitution, which is beneficial to furthering the design of thermoplastic insulation materials for power cables in the future. Full article
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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
Cited by 1 | Viewed by 672
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
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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
Cited by 2 | Viewed by 715
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
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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
Cited by 1 | Viewed by 1145
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
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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 1604
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
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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 1564
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
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Review

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78 pages, 12129 KiB  
Review
Polymers in Physics, Chemistry and Biology: Behavior of Linear Polymers in Fractal Structures
by Hector Eduardo Roman
Polymers 2024, 16(23), 3400; https://doi.org/10.3390/polym16233400 - 2 Dec 2024
Viewed by 693
Abstract
We start presenting an overview on recent applications of linear polymers and networks in condensed matter physics, chemistry and biology by briefly discussing selected papers (published within 2022–2024) in some detail. They are organized into three main subsections: polymers in physics (further subdivided [...] Read more.
We start presenting an overview on recent applications of linear polymers and networks in condensed matter physics, chemistry and biology by briefly discussing selected papers (published within 2022–2024) in some detail. They are organized into three main subsections: polymers in physics (further subdivided into simulations of coarse-grained models and structural properties of materials), chemistry (quantum mechanical calculations, environmental issues and rheological properties of viscoelastic composites) and biology (macromolecules, proteins and biomedical applications). The core of the work is devoted to a review of theoretical aspects of linear polymers, with emphasis on self-avoiding walk (SAW) chains, in regular lattices and in both deterministic and random fractal structures. Values of critical exponents describing the structure of SAWs in different environments are updated whenever available. The case of random fractal structures is modeled by percolation clusters at criticality, and the issue of multifractality, which is typical of these complex systems, is illustrated. Applications of these models are suggested, and references to known results in the literature are provided. A detailed discussion of the reptation method and its many interesting applications are provided. The problem of protein folding and protein evolution are also considered, and the key issues and open questions are highlighted. We include an experimental section on polymers which introduces the most relevant aspects of linear polymers relevant to this work. The last two sections are dedicated to applications, one in materials science, such as fractal features of plasma-treated polymeric materials surfaces and the growth of polymer thin films, and a second one in biology, by considering among others long linear polymers, such as DNA, confined within a finite domain. Full article
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