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A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Polymeric Materials".

Deadline for manuscript submissions: 20 May 2025 | Viewed by 19220

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Special Issue Editors

Dr. Petra Bačová

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Departamento de Ciencia de los Materiales e Ingeniería Metalúrgica y Química Inorgánica, Facultad de Ciencias, IMEYMAT, Campus Universitario Río San Pedro, Puerto Real, 11510 Cádiz, Spain
Interests: molecular dynamics simulations; multiscale methods; branched polymers; nanocomposites

Dr. Laurence G. D. Hawke

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Institute of Condensed Matter and Nanosciences (IMCN), Bio and Soft Matter Division (BSMA), Université catholique de Louvain, Croix du Sud 1 & Place L. Pasteur 1, B-1348 Louvain-la-Neuve, Belgium
Interests: molecular rheology; theoretical polymer physics; computational fluid mechanics

Dr. Constantinos Simserides

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Guest Editor

Department of Physics, National and Kapodistrian University of Athens, Athens, Greece
Interests: biophysics; spintronics; quantum optics; nanostructures; ab initio calculations

Special Issue Information

Dear Colleagues,

With the boost of computational power, the computational design and engineering of soft matter became a point of interest for a wide community of material scientists both in academia and industry. Due to the macromolecular nature of polymers, the computational methods describing polymer properties span from the quantum to the continuous world, making computational modelling and simulation of polymers a very large field to play on.

In the age of digital transformation, computational approaches represent a sustainable alternative to costly experimental techniques. Concerning polymer simulations, systematic hierarchical approaches are highly valued as they provide a quantitative description across the scales. These approaches also contribute to the progress of polymer informatics and new tools such as machine learning algorithms by unifying data from various simulation techniques while simultaneously verifying and extending them by an iterative loop with up-to-date experimental results. The theoretical study of soft matter is complimented by computational modelling, which is commonly based on mean-field approximations. Among several other topics, the equilibrium molecular self-assembly of block copolymers, the linear and nonlinear rheological properties of entangled polymer chains under shear, and the industrial processing (e.g., 3D printing, fibre spinning) of polymeric matter are often studied by mean-field computations. Although such (coarse-grained) models do not directly account for atomistic details, they can still offer valuable molecular insight about the structure and properties of complex liquids at a reduced computational cost as compared to large-scale simulations.

In this Special Issue, we would like to welcome all contributions from this broad field, including, but not limited to, the following topics:

Molecular dynamics and Monte Carlo simulations;
Polymer informatics;
Atomistic simulations;
Coarse-grained methods;
Molecular rheology.

Dr. Petra Bačová
Dr. Laurence G. D. Hawke
Dr. Constantinos Simserides
Guest Editors

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Published Papers (9 papers)

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Research

14 pages, 19981 KiB

Open AccessArticle

The Influence of Local Constraints on Solvent Motion in Polymer Materials

by Krzysztof Hałagan, Przemysław Duniec, Marcin Kozanecki and Andrzej Sikorski

Materials 2024, 17(19), 4711; https://doi.org/10.3390/ma17194711 - 25 Sep 2024

Viewed by 474

Abstract

The influence of obstacles in the form of polymer chains on the diffusion of a low-molecular-weight solvent was the subject of this research. Studies were performed by computer simulations. A Monte Carlo model—the Dynamic Lattice Liquid algorithm—based on the idea of cooperative movements was used. The tested materials were polymer networks with an ideal structure (with a uniform mesh size) and real, irregular networks (with a non-uniform mesh size) obtained numerically by copolymerization. The diffusion of the solvent was analyzed in systems with a polymer concentration that did not exceed 16%. The influence of the polymer concentration and macromolecular architecture structure on the mobility and character of the motion of the solvent was discussed. The influence of irregular network morphology on solvent dynamics appeared to be significantly stronger than that of regular networks and star-like polymers. Full article

(This article belongs to the Special Issue Computational Modeling and Simulation of Polymers and Biopolymers)

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15 pages, 4318 KiB

Open AccessArticle

Characterization and Simulation of Shear-Induced Damage in Selective-Laser-Sintered Polyamide 12

by Daniela Schob, Lukas Richter, Krzysztof Kotecki, Dariusz Kurpisz, Robert Roszak, Philipp Maasch and Matthias Ziegenhorn

Materials 2024, 17(1), 38; https://doi.org/10.3390/ma17010038 - 21 Dec 2023

Viewed by 973

Abstract

This paper presents the characterisation of selective-laser-sintered (SLS) samples of polyamide 12 (PA12) under shear loading. PA12 is a semi-crystalline thermoplastic and is used in various industries. Its behaviour under shear stress, which is particularly important for product reliability, has not yet been sufficiently investigated. This research focuses on understanding the material and damage behaviour of PA12 under shear-induced stress conditions. The study included quasi-static experiments and numerical simulations. Samples were prepared via SLS and tested according to ASTM standards. Digital image correlation (DIC) was used for precise deformation measurements. The Chaboche material model was used for the viscoplastic behaviour in the numerical simulations. Due to existing material discontinuities in the form of voids, the material model was coupled with the Gurson–Tvergaard–Needleman (GTN) damage model. A modified approach of the GTN model was used to account for low stress triaxiality under shear loading. These models were implemented in MATLAB and integrated into Abaqus via a User Material (UMAT) subroutine. The results of the experiments and simulations showed a high degree of accuracy. An important finding was the significant influence of the shear factor

k_{w}

on the damage behaviour, especially during failure. This factor proved to be essential for the accurate prediction of material behaviour under shear-induced stress conditions. The integration of the modified GTN model with the Chaboche material model in UMAT enables an accurate prediction of the material and damage behaviour and thus makes an important contribution to the understanding of the mechanical material behaviour of SLS PA12 specimens. Full article

(This article belongs to the Special Issue Computational Modeling and Simulation of Polymers and Biopolymers)

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26 pages, 10885 KiB

Open AccessArticle

The Influence of Filament Orientation on Tensile Stiffness in 3D Printed Structures—Numerical and Experimental Studies

by Rafał Bartosiak, Filip Kaźmierczyk and Paweł Czapski

Materials 2023, 16(15), 5391; https://doi.org/10.3390/ma16155391 - 31 Jul 2023

Cited by 2 | Viewed by 1622

Abstract

The present study provides a thorough analysis of the influence of filament orientation on the tensile stiffness of 3D-printed structures. This exploration employs a combination of numerical simulations and experimental trials, providing an extensive understanding of additive manufacturing, particularly 3D printing. This process involves layer-by-layer material deposition to produce three-dimensional objects. The examination specifically targets PLA-based 3D printed structures created using Fused Filament Fabrication (FFF) technology and subjects them to rigorous evaluations using a universal tensile testing machine. Additionally, this approach combines Representative Volume Element (RVE) and Classical Lamination Theory (CLT) techniques to extrapolate the mechanical properties of the test material. Although the initial methodology faces challenges in determining the shear modulus with precision, an in-depth investigation results in enhanced accuracy. Furthermore, this study introduces a parametric RVE numerical method, demonstrating its resilience in handling sensitivity to shear modulus. A comparative study of results derived from both the analytical methods and experimental trials involving five series of samples with varied layups reveals that the newly proposed numerical method shows a stronger correlation with the experimental outcomes, delivering a relative error margin of up to 8%. Full article

(This article belongs to the Special Issue Computational Modeling and Simulation of Polymers and Biopolymers)

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12 pages, 1804 KiB

Open AccessArticle

Interplay between Diffusion and Bond Cleavage Reaction for Determining Release in Polymer–Drug Conjugates

by George Kalosakas

Materials 2023, 16(13), 4595; https://doi.org/10.3390/ma16134595 - 26 Jun 2023

Cited by 4 | Viewed by 1140

Abstract

In conjugated polymeric drug delivery systems, both the covalent bond degradation rate and the diffusion of the freely moving drug particles affect the release profile of the formulation. Using Monte Carlo simulations in spherical matrices, the release kinetics resulting from the competition between the reaction and diffusion processes is discussed. For different values of the relative bond cleavage rate, varied over four orders of magnitude, the evolution of (i) the number of bonded drug molecules, (ii) the fraction of the freely moved detached drug within the polymer matrix, and (iii) the resulting fractional release of the drug is presented. The characteristic release time scale is found to increase by several orders of magnitude as the cleavage reaction rate constant decreases. The two extreme rate-limiting cases where either the diffusion or the reaction dominates the release are clearly distinguishable. The crossover between the diffusion-controlled and reaction-controlled regimes is also examined and a simple analytical formula is presented that can describe the full dependence of the release time on the bond cleavage rate constant. This simple relation is provided simply by the sum of the characteristic time for purely diffusional release and the bond cleavage decay time, which equals the inverse of the reaction rate constant. Full article

(This article belongs to the Special Issue Computational Modeling and Simulation of Polymers and Biopolymers)

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17 pages, 9659 KiB

Open AccessArticle

Viscoelastic Numerical Simulation Study on the Co-Extrusion Process of Tri-Composite Tire Tread

by Guo-Lin Wang, Hua-Jian Zhou, Hai-Chao Zhou and Chen Liang

Materials 2023, 16(9), 3301; https://doi.org/10.3390/ma16093301 - 22 Apr 2023

Cited by 2 | Viewed by 4164

Abstract

The co-extrusion process is widely used to produce composite tire treads with better performance. This study investigated the rubber co-extrusion flow process and quality influencing factors of tri-composite tire tread through numerical simulation and experimental methods. Here, RPA 2000 rubber processing analyzer was used to carry out rheological tests on the three rubber materials, the PTT viscoelastic constitutive model was fitted, and the fitting curves were in good agreement with the test data. Then, a three-dimensional viscoelastic numerical simulation model of the tri-composite tread co-extrusion process was established using Ansys Polyflow software. The parameter evolution technique is adopted in the model establishment to improve the calculation convergence. In addition, a global remeshing function is used to avoid excessive mesh deformation. A co-extrusion experiment is conducted to verify the model’s accuracy using a tri-screw extruder. The extruded tread size error rate between the experiment and simulation is less than 6%. The variation of the velocity field, pressure field and shear rate field during extrusion is analyzed, and the formation mechanism of die swell is explained simultaneously. Finally, the influence of process parameters (inflow rate and traction speed) and die structure (convergence angle and thickness) on the extruded tire tread shape and quality was investigated, which can provide theoretical guidance for improving tread quality and production efficiency. Furthermore, the numerical simulation method can assist the design of the die plate in enhancing the efficiency of the die plate design. Full article

(This article belongs to the Special Issue Computational Modeling and Simulation of Polymers and Biopolymers)

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13 pages, 1363 KiB

Open AccessArticle

Energy Transport along α-Helix Protein Chains: External Drives and Multifractal Analysis

by Narmin Sefidkar, Samira Fathizadeh, Fatemeh Nemati and Constantinos Simserides

Materials 2022, 15(8), 2779; https://doi.org/10.3390/ma15082779 - 10 Apr 2022

Cited by 2 | Viewed by 1704

Abstract

Energy transport within biological systems is critical for biological functions in living cells and for technological applications in molecular motors. Biological systems have very complex dynamics supporting a large number of biochemical and biophysical processes. In the current work, we study the energy transport along protein chains. We examine the influence of different factors such as temperature, salt concentration, and external mechanical drive on the energy flux through protein chains. We obtain that energy fluctuations around the average value for short chains are greater than for longer chains. In addition, the external mechanical load is the most effective agent on bioenergy transport along the studied protein systems. Our results can help design a functional nano-scaled molecular motor based on energy transport along protein chains. Full article

(This article belongs to the Special Issue Computational Modeling and Simulation of Polymers and Biopolymers)

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20 pages, 2677 KiB

Open AccessArticle

LCAO Electronic Structure of Nucleic Acid Bases and Other Heterocycles and Transfer Integrals in B-DNA, Including Structural Variability

by Marilena Mantela, Constantinos Simserides and Rosa Di Felice

Materials 2021, 14(17), 4930; https://doi.org/10.3390/ma14174930 - 30 Aug 2021

Cited by 5 | Viewed by 2879

Abstract

To describe the molecular electronic structure of nucleic acid bases and other heterocycles, we employ the Linear Combination of Atomic Orbitals (LCAO) method, considering the molecular wave function as a linear combination of all valence orbitals, i.e., 2s, 2p

_{x}

, 2p

_{y}

[...] Read more.

_{x}

, 2p

_{y}

, 2p

_{z}

orbitals for C, N, and O atoms and 1s orbital for H atoms. Regarding the diagonal matrix elements (also known as on-site energies), we introduce a novel parameterization. For the non-diagonal matrix elements referring to neighboring atoms, we employ the Slater–Koster two-center interaction transfer integrals. We use Harrison-type expressions with factors slightly modified relative to the original. We compare our LCAO predictions for the ionization and excitation energies of heterocycles with those obtained from Ionization Potential Equation of Motion Coupled Cluster with Singles and Doubles (IP-EOMCCSD)/aug-cc-pVDZ level of theory and Completely Normalized Equation of Motion Coupled Cluster with Singles, Doubles, and non-iterative Triples (CR-EOMCCSD(T))/aug-cc-pVDZ level of theory, respectively, (vertical values), as well as with available experimental data. Similarly, we calculate the transfer integrals between subsequent base pairs, to be used for a Tight-Binding (TB) wire model description of charge transfer and transport along ideal or deformed B-DNA. Taking into account all valence orbitals, we are in the position to treat deflection from the planar geometry, e.g., DNA structural variability, a task impossible for the plane Hückel approach (i.e., using only 2p

_{z}

orbitals). We show the effects of structural deformations utilizing a 20mer evolved by Molecular Dynamics. Full article

(This article belongs to the Special Issue Computational Modeling and Simulation of Polymers and Biopolymers)

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19 pages, 809 KiB

Open AccessArticle

Base-Pairs’ Correlated Oscillation Effects on the Charge Transfer in Double-Helix B-DNA Molecules

by Enrique Maciá

Materials 2020, 13(22), 5119; https://doi.org/10.3390/ma13225119 - 13 Nov 2020

Cited by 1 | Viewed by 2905

Abstract

By introducing a suitable renormalization process, the charge carrier and phonon dynamics of a double-stranded helical DNA molecule are expressed in terms of an effective Hamiltonian describing a linear chain, where the renormalized transfer integrals explicitly depend on the relative orientations of the Watson–Crick base pairs, and the renormalized on-site energies are related to the electronic parameters of consecutive base pairs along the helix axis, as well as to the low-frequency phonons’ dispersion relation. The existence of synchronized collective oscillations enhancing the

π

π

orbital overlapping among different base pairs is disclosed from the study of the obtained analytical dynamical equations. The role of these phonon-correlated, long-range oscillation effects on the charge transfer properties of double-stranded DNA homopolymers is discussed in terms of the resulting band structure. Full article

(This article belongs to the Special Issue Computational Modeling and Simulation of Polymers and Biopolymers)

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24 pages, 3487 KiB

Open AccessArticle

Hole Transfer in Open Carbynes

by Constantinos Simserides, Andreas Morphis and Konstantinos Lambropoulos

Materials 2020, 13(18), 3979; https://doi.org/10.3390/ma13183979 - 8 Sep 2020

Cited by 3 | Viewed by 2314

Abstract

We investigate hole transfer in open carbynes, i.e., carbon atomic nanowires, using Real-Time Time-Dependent Density Functional Theory (RT-TDDFT). The nanowire is made of N carbon atoms. We use the functional B3LYP and the basis sets 3-21G, 6-31G*, cc-pVDZ, cc-pVTZ, cc-pVQZ. We also utilize [...] Read more.

p p π

expression (TBI) as well as a model with modified initial and final sites (TBImod) to take into account the presence of one or two or three hydrogen atoms at the edge sites. To achieve similar site occupations in cumulenes with those obtained by converged RT-TDDFT, TBImod is sufficient. However, to achieve similar frequency content of charge and dipole moment oscillations and similar coherent transfer rates, the TBImod transfer integrals have to be multiplied by a factor of four (TBImodt4times). An explanation for this is given. Full geometry optimization at the B3LYP/6-31G* level of theory shows that in cumulenes bond length alternation (BLA) is not strictly zero and is not constant, although it is symmetrical relative to the molecule center. BLA in cumulenic cases is much smaller than in polyynic cases, so, although not strictly, the separation to cumulenes and polyynes, approximately, holds. Vibrational analysis confirms that for N even all cumulenes with coplanar methylene end groups are stable, for N odd all cumulenes with perpendicular methylene end groups are stable, and the number of hydrogen atoms at the end groups is clearly seen in all cumulenic and polyynic cases. We calculate and discuss the Density Functional Theory (DFT) ground state energy of neutral molecules, the CDFT (Constrained DFT) “ground state energy” of molecules with a hole at one end group, energy spectra, density of states, energy gap, charge and dipole moment oscillations, mean over time probabilities to find the hole at each site, coherent transfer rates, and frequency content, in general. We also compare RT-TDDFT with TB results. Full article

(This article belongs to the Special Issue Computational Modeling and Simulation of Polymers and Biopolymers)

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Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Title: The Potential of Polymers and Glass to Enhance Hydrogen Storage Capacity: A Mathematical Approach
Authors: Andrei Ratoi; Corneliu Munteanu; Dan Eliezer
Affiliation: Ben Gurion Univ Negev, Department of Material Engineering, Beer Sheva, Israel
Abstract: This manuscript contributes to understanding the role of hydrogen in different materials, emphasizing polymers and composite materials, to increase hydrogen storage capacity in those materials. Hydrogen storage is critical in advancing and optimizing sustainable energy solutions essential for improving their performance. Capillary arrays, which offer increased surface area and optimized storage geometries, present a promising avenue for enhancing hydrogen uptake. This work evaluates various polymers and composite materials for their mechanical properties and strength with 700 bar inner pressure loads within capillary tubes. A theoretical mathematical approach was employed to quantify the impact of material properties on storage capacity. Our results demonstrate that certain polymer and composite materials exhibit superior hydrogen storage potential due to their enhanced strength and low density. These findings suggest that integrating the proposed materials into capillary array systems can significantly improve hydrogen storage efficiency, making them viable candidates for next-generation energy storage systems. This study provides valuable insights into material selection and structural design strategies for high-capacity hydrogen storage technologies.

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