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Polymers
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Modeling and Simulation of Polymer Composites
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Modeling and Simulation of Polymer Composites

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

Deadline for manuscript submissions: closed (31 March 2024) | Viewed by 8343

Special Issue Editors

Dr. Valeriy V. Ginzburg

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Guest Editor
Department of Chemical Engineering and Materials Science, Michigan State University, 428 S. Shaw Lane, Room 2100, East Lansing, MI 48824-1226, USA
Interests: polymer modeling; self-consistent field theory; glass transition; polymer composites
Dr. Alexey V. Lyulin

E-Mail Website
Guest Editor
Theory of Polymers and Soft Matter, Department of Applied Physics, Technische Universiteit Eindhoven, Eindhoven, The Netherlands
Interests: multiscale computer simulations; molecular dynamics; glass transition; thin films; polymer nanocomposites

Special Issue Information

Dear Colleagues,

Polymer composites are multicomponent materials in which the major component (“matrix”) is a polymer and one or more additional components (“fillers”) are used to modify the matrix properties (stiffness, strength, electrical and thermal conductivity, gas permeability, and many others). Today, polymer composites (including nanocomposites, which have sub-100 nm particles as fillers) are widely used in many industries (transportation, gas separations, building and construction, packaging, etc.). Modeling, theory, and simulation are critical to the formulation design of polymer composites. For this Special Issue, we would like to invite contributions on various aspects of polymer composite modeling, from atomistic to mesoscale applications to continuum simulations, as well as AI/ML and other data-driven approaches. We are looking for papers describing the prediction of specific properties (modulus, strength, glass-transition temperature and local mobility, thermal and electrical conductivity, gas permeability and selectivity, adhesion, friction, viscosity, filler dispersion, etc.) as well as material designs for specific applications (adhesives, tires, packaging films, gas separation membranes, etc.). Both original articles and review papers are welcome. 

Dr. Valeriy V. Ginzburg
Dr. Alexey V. Lyulin
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

  • polymer composites
  • theory
  • simulation
  • modeling
  • atomistic
  • mesoscale
  • continuum
  • mechanical properties
  • physical properties

Published Papers (9 papers)

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Research

12 pages, 2367 KiB  
Article
Surface-Initiated Polymerization with an Initiator Gradient: A Monte Carlo Simulation
by Zhining Huang, Caixia Gu, Jiahao Li, Peng Xiang, Yanda Liao, Bang-Ping Jiang, Shichen Ji and Xing-Can Shen
Polymers 2024, 16(9), 1203; https://doi.org/10.3390/polym16091203 - 25 Apr 2024
Viewed by 161
Abstract
Due to the difficulty of accurately characterizing properties such as the molecular weight (Mn) and grafting density (σ) of gradient brushes (GBs), these properties are traditionally assumed to be uniform in space to simplify analysis. Applying a stochastic [...] Read more.
Due to the difficulty of accurately characterizing properties such as the molecular weight (Mn) and grafting density (σ) of gradient brushes (GBs), these properties are traditionally assumed to be uniform in space to simplify analysis. Applying a stochastic reaction model (SRM) developed for heterogeneous polymerizations, we explored surface-initiated polymerizations (SIPs) with initiator gradients in lattice Monte Carlo simulations to examine this assumption. An initial exploration of SIPs with ‘homogeneously’ distributed initiators revealed that increasing σ slows down the polymerization process, resulting in polymers with lower molecular weight and larger dispersity (Đ) for a given reaction time. In SIPs with an initiator gradient, we observed that the properties of the polymers are position-dependent, with lower Mn and larger Đ in regions of higher σ, indicating the non-uniform properties of polymers in GBs. The results reveal a significant deviation in the scaling behavior of brush height with σ compared to experimental data and theoretical predictions, and this deviation is attributed to the non-uniform Mn and Đ. Full article
(This article belongs to the Special Issue Modeling and Simulation of Polymer Composites)
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21 pages, 8837 KiB  
Article
Computational Requirements for Modeling Thermal Conduction in Polymeric Phase-Change Materials: Periodic Hard Spheres Case
by Kevin A. Redosado Leon, Alexey Lyulin and Bernard J. Geurts
Polymers 2024, 16(7), 1015; https://doi.org/10.3390/polym16071015 - 08 Apr 2024
Viewed by 360
Abstract
This research focuses on modeling heat transfer in heterogeneous media composed of stacked spheres of paraffin as a perspective polymeric phase-change material. The main goal is to study the requirements of the numerical scheme to correctly predict the thermal conductivity in a periodic [...] Read more.
This research focuses on modeling heat transfer in heterogeneous media composed of stacked spheres of paraffin as a perspective polymeric phase-change material. The main goal is to study the requirements of the numerical scheme to correctly predict the thermal conductivity in a periodic system composed of an indefinitely repeated configuration of spherical particles subjected to a temperature gradient. Based on OpenFOAM, a simulation platform is created with which the resolution requirements for accurate heat transfer predictions were inferred systematically. The approach is illustrated for unit cells containing either a single sphere or a configuration of two spheres. Asymptotic convergence rates confirming the second-order accuracy of the method are established in case the grid is fine enough to have eight or more grid cells covering the distance of the diameter of a sphere. Configurations with two spheres can be created in which small gaps remain between these spheres. It was found that even the under-resolution of these small gaps does not yield inaccurate numerical solutions for the temperature field in the domain, as long as one adheres to using eight or more grid cells per sphere diameter. Overlapping and (barely) touching spheres in a configuration can be simulated with high fidelity and realistic computing costs. This study further extends to examine the effective thermal conductivity of the unit cell, particularly focusing on the volume fraction of paraffin in cases with unit cells containing a single sphere. Finally, we explore the dependence of the effective thermal conductivity for unit cells containing two spheres at different distances between them. Full article
(This article belongs to the Special Issue Modeling and Simulation of Polymer Composites)
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Graphical abstract

14 pages, 5783 KiB  
Article
Influence of Delamination Size and Depth on the Compression Fatigue Behaviour of a Stiffened Aerospace Composite Panel
by Angela Russo, Rossana Castaldo, Concetta Palumbo and Aniello Riccio
Polymers 2023, 15(23), 4559; https://doi.org/10.3390/polym15234559 - 28 Nov 2023
Cited by 1 | Viewed by 607
Abstract
Delamination in reinforced panels is one of the primary challenges facing the safety and reliability of aerospace structures. This article presents a sensitivity analysis of the fatigue behaviour during the compression of a composite aeronautical stiffened panel experiencing delamination. The main objective is [...] Read more.
Delamination in reinforced panels is one of the primary challenges facing the safety and reliability of aerospace structures. This article presents a sensitivity analysis of the fatigue behaviour during the compression of a composite aeronautical stiffened panel experiencing delamination. The main objective is to assess the impact of delamination size and depth on the lifecycle and structural integrity of the panel. Different dimensions and positions of delamination are considered to cover a comprehensive range of damage scenarios. The key feature of this sensitivity analysis is the adoption of a numerical procedure that is mesh- and load-step-independent, ensuring reliable results and providing valuable insight into the criticality of delamination and its impact on the fatigue behaviour during the compression of reinforced aeronautical panels. Sensitivity analyses are essential for enhancing the design process of aerospace structures, thereby contributing to the increased safety and reliability of structural components. In this regard, the use of robust and effective numerical procedures is of crucial significance. This may be seen as the real added value of this paper. Full article
(This article belongs to the Special Issue Modeling and Simulation of Polymer Composites)
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18 pages, 4126 KiB  
Article
Polyurea–Graphene Nanocomposites—The Influence of Hard-Segment Content and Nanoparticle Loading on Mechanical Properties
by Demetrios A. Tzelepis, Arman Khoshnevis, Mohsen Zayernouri and Valeriy V. Ginzburg
Polymers 2023, 15(22), 4434; https://doi.org/10.3390/polym15224434 - 16 Nov 2023
Viewed by 853
Abstract
Polyurethane and polyurea-based adhesives are widely used in various applications, from automotive to electronics and medical applications. The adhesive performance depends strongly on its composition, and developing the formulation–structure–property relationship is crucial to making better products. Here, we investigate the dependence of the [...] Read more.
Polyurethane and polyurea-based adhesives are widely used in various applications, from automotive to electronics and medical applications. The adhesive performance depends strongly on its composition, and developing the formulation–structure–property relationship is crucial to making better products. Here, we investigate the dependence of the linear viscoelastic properties of polyurea nanocomposites, with an IPDI-based polyurea (PUa) matrix and exfoliated graphene nanoplatelet (xGnP) fillers, on the hard-segment weight fraction (HSWF) and the xGnP loading. We characterize the material using scanning electron microscopy (SEM) and dynamic mechanical analysis (DMA). It is found that changing the HSWF leads to a significant variation in the stiffness of the material, from about 10 MPa for 20% HSWF to about 100 MPa for 30% HSWF and about 250 MPa for the 40% HSWF polymer (as measured by the tensile storage modulus at room temperature). The effect of the xGNP loading was significantly more limited and was generally within experimental error, except for the 20% HSWF material, where the xGNP addition led to about an 80% increase in stiffness. To correctly interpret the DMA results, we developed a new physics-based rheological model for the description of the storage and loss moduli. The model is based on the fractional calculus approach and successfully describes the material rheology in a broad range of temperatures (−70 °C–+70 °C) and frequencies (0.1–100 s−1), using only six physically meaningful fitting parameters for each material. The results provide guidance for the development of nanocomposite PUa-based materials. Full article
(This article belongs to the Special Issue Modeling and Simulation of Polymer Composites)
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24 pages, 7503 KiB  
Article
Mechanisms of Shock Dissipation in Semicrystalline Polyethylene
by John P. Mikhail and Gregory C. Rutledge
Polymers 2023, 15(21), 4262; https://doi.org/10.3390/polym15214262 - 30 Oct 2023
Viewed by 878
Abstract
Semicrystalline polymers are lightweight, multiphase materials that exhibit attractive shock dissipation characteristics and have potential applications as protective armor for people and equipment. For shocks of 10 GPa or less, we analyzed various mechanisms for the storage and dissipation of shock wave energy [...] Read more.
Semicrystalline polymers are lightweight, multiphase materials that exhibit attractive shock dissipation characteristics and have potential applications as protective armor for people and equipment. For shocks of 10 GPa or less, we analyzed various mechanisms for the storage and dissipation of shock wave energy in a realistic, united atom (UA) model of semicrystalline polyethylene. Systems characterized by different levels of crystallinity were simulated using equilibrium molecular dynamics with a Hugoniostat to ensure that the resulting states conform to the Rankine–Hugoniot conditions. To determine the role of structural rearrangements, order parameters and configuration time series were collected during the course of the shock simulations. We conclude that the major mechanisms responsible for the storage and dissipation of shock energy in semicrystalline polyethylene are those associated with plastic deformation and melting of the crystalline domain. For this UA model, plastic deformation occurs primarily through fine crystallographic slip and the formation of kink bands, whose long period decreases with increasing shock pressure. Full article
(This article belongs to the Special Issue Modeling and Simulation of Polymer Composites)
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16 pages, 3999 KiB  
Article
Self-Vibration of Liquid Crystal Elastomer Strings under Steady Illumination
by Haiyang Wu, Yuntong Dai and Kai Li
Polymers 2023, 15(16), 3483; https://doi.org/10.3390/polym15163483 - 20 Aug 2023
Cited by 1 | Viewed by 963
Abstract
Self-vibrating systems based on active materials have been widely developed, but most of the existing self-oscillating systems are complex and difficult to control. To fulfill the requirements of different functions and applications, it is necessary to construct more self-vibrating systems that are easy [...] Read more.
Self-vibrating systems based on active materials have been widely developed, but most of the existing self-oscillating systems are complex and difficult to control. To fulfill the requirements of different functions and applications, it is necessary to construct more self-vibrating systems that are easy to control, simple in material preparation and fast in response. This paper proposes a liquid crystal elastomer (LCE) string–mass structure capable of continuous vibration under steady illumination. Based on the linear elastic model and the dynamic LCE model, the dynamic governing equations of the LCE string–mass system are established. Through numerical calculation, two regimes of the LCE string–mass system, namely the static regime and the self-vibration regime, are obtained. In addition, the light intensity, contraction coefficient and elastic coefficient of the LCE can increase the amplitude and frequency of the self-vibration, while the damping coefficient suppresses the self-oscillation. The LCE string–-mass system proposed in this paper has the advantages of simple structure, easy control and customizable size, which has a wide application prospect in the fields of energy harvesting, autonomous robots, bionic instruments and medical equipment. Full article
(This article belongs to the Special Issue Modeling and Simulation of Polymer Composites)
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18 pages, 10791 KiB  
Article
Self-Vibration of a Liquid Crystal Elastomer Fiber-Cantilever System under Steady Illumination
by Kai Li, Yufeng Liu, Yuntong Dai and Yong Yu
Polymers 2023, 15(16), 3397; https://doi.org/10.3390/polym15163397 - 13 Aug 2023
Viewed by 943
Abstract
A new type of self-oscillating system has been developed with the potential to expand its applications in fields such as biomedical engineering, advanced robotics, rescue operations, and military industries. This system is capable of sustaining its own motion by absorbing energy from the [...] Read more.
A new type of self-oscillating system has been developed with the potential to expand its applications in fields such as biomedical engineering, advanced robotics, rescue operations, and military industries. This system is capable of sustaining its own motion by absorbing energy from the stable external environment without the need for an additional controller. The existing self-sustained oscillatory systems are relatively complex in structure and difficult to fabricate and control, thus limited in their implementation in practical and complex scenarios. In this paper, we creatively propose a novel light-powered liquid crystal elastomer (LCE) fiber-cantilever system that can perform self-sustained oscillation under steady illumination. Considering the well-established LCE dynamic model, beam theory, and deflection formula, the control equations for the self-oscillating system are derived to theoretically study the dynamics of self-vibration. The LCE fiber-cantilever system under steady illumination is found to exhibit two motion regimes, namely, the static and self-vibration regimes. The positive work done by the tension of the light-powered LCE fiber provides some compensation against the structural resistance from cantilever and the air damping. In addition, the influences of system parameters on self-vibration amplitude and frequency are also studied. The newly constructed light-powered LCE fiber-cantilever system in this paper has a simple structure, easy assembly/disassembly, easy preparation, and strong expandability as a one-dimensional fiber-based system. It is expected to meet the application requirements of practical complex scenarios and has important application value in fields such as autonomous robots, energy harvesters, autonomous separators, sensors, mechanical logic devices, and biomimetic design. Full article
(This article belongs to the Special Issue Modeling and Simulation of Polymer Composites)
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30 pages, 10858 KiB  
Article
Development of Fatigue Life Model for Rubber Materials Based on Fracture Mechanics
by Xingwen Qiu, Haishan Yin, Qicheng Xing and Qi Jin
Polymers 2023, 15(12), 2746; https://doi.org/10.3390/polym15122746 - 20 Jun 2023
Viewed by 1574
Abstract
In this paper, the research on the fatigue damage mechanism of tire rubber materials is the core, from designing fatigue experimental methods and building a visual fatigue analysis and testing platform with variable temperature to fatigue experimental research and theoretical modeling. Finally, the [...] Read more.
In this paper, the research on the fatigue damage mechanism of tire rubber materials is the core, from designing fatigue experimental methods and building a visual fatigue analysis and testing platform with variable temperature to fatigue experimental research and theoretical modeling. Finally, the fatigue life of tire rubber materials is accurately predicted by using numerical simulation technology, forming a relatively complete set of rubber fatigue evaluation means. The main research is as follows: (1) Mullins effect experiment and tensile speed experiment are carried out to explore the standard of the static tensile test, and the tensile speed of 50 mm/min is determined as the speed standard of plane tensile, and the appearance of 1 mm visible crack is regarded as the standard of fatigue failure. (2) The crack propagation experiments were carried out on rubber specimens, and the crack propagation equations under different conditions were constructed, and the relationship between temperature and tearing energy was found out from the perspective of functional relations and images, and the analytical relationship between fatigue life and temperature and tearing energy was established. Thomas model and thermo-mechanical coupling model were used to predict the life of plane tensile specimens at 50 °C, and the predicted results were 8.315 × 105 and 6.588 × 105, respectively, and the experimental results were 6.42 × 105, with errors of 29.5% and 2.6%, thus verifying the accuracy of thermo-mechanical coupling model. Full article
(This article belongs to the Special Issue Modeling and Simulation of Polymer Composites)
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22 pages, 10610 KiB  
Article
Numerical Simulation of Fatigue Life of Rubber Concrete on the Mesoscale
by Xianfeng Pei, Xiaoyu Huang, Houmin Li, Zhou Cao, Zijiang Yang, Dingyi Hao, Kai Min, Wenchao Li, Cai Liu, Shuai Wang and Keyang Wu
Polymers 2023, 15(9), 2048; https://doi.org/10.3390/polym15092048 - 25 Apr 2023
Cited by 4 | Viewed by 1330
Abstract
Rubber concrete (RC) exhibits high durability due to the rubber admixture. It is widely used in a large number of fatigue-resistant structures. Mesoscale studies are used to study the composition of polymers, but there is no method for fatigue simulation of RC. Therefore, [...] Read more.
Rubber concrete (RC) exhibits high durability due to the rubber admixture. It is widely used in a large number of fatigue-resistant structures. Mesoscale studies are used to study the composition of polymers, but there is no method for fatigue simulation of RC. Therefore, this paper presents a finite element modeling approach to study the fatigue problem of RC on the mesoscale, which includes the random generation of the main components of the RC mesoscale structure. We also model the interfacial transition zone (ITZ) of aggregate mortar and the ITZ of rubber mortar. This paper combines the theory of concrete damage to plastic with the method of zero-thickness cohesive elements in the ITZ, and it is a new numerical approach. The results show that the model can simulate reasonably well the random damage pattern after RC beam load damage. The damage occurred in the middle of the beam span and tended to follow the ITZ. The model can predict the fatigue life of RC under various loads. Full article
(This article belongs to the Special Issue Modeling and Simulation of Polymer Composites)
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