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Polymers
Special Issues
Multiscale Modeling and Simulation of Polymer-Based Composites
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Multiscale Modeling and Simulation of Polymer-Based Composites

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

Deadline for manuscript submissions: 30 April 2024 | Viewed by 3624

Special Issue Editors

Dr. Maoyuan Li

E-Mail Website
Guest Editor
State Key Laboratory of Material Processing and Die & Mold Technology, Huazhong University of Science and Technology, Wuhan 430074, China
Interests: polymer; polymer-based composites; thermodynamic property; polymer processing; molecular dynamics; computational fluid dynamics; finite element method
Prof. Dr. Yun Zhang

E-Mail Website
Guest Editor
State Key Laboratory of Material Processing and Die & Mold Technology, Huazhong University of Science and Technology, Wuhan 430074, China
Interests: polymer processing; intelligent technologies and equipment; modeling; simulation; processing theory and method

Special Issue Information

Dear Colleagues, 

The structure of polymers and their composites is hierarchical and rich, from atoms and polymer chains to the multiphase structure of blends and fillers, and then, to melts. It is a complex multiscale system with characteristic sizes, from nanometers to millimeters, and characteristic times, from femtoseconds to seconds. Thus, multiscale modeling and simulation methods, including density functional theory, molecular dynamics, Brownian dynamics, dissipative particle dynamics, the lattice Boltzmann method, Monte Carlo, computational fluid dynamics, and the finite element method,  are the key to understand the complex behavior and various phy-chemical properties of polymers and their composites.

The aim of this Special Issue is to highlight progress in the multiscale modeling and simulation methods of polymers and their composites. Any reports and reviews covering the aspects of multiscale modeling and simulations are welcome, using methods including, but not limited to, those mentioned above. 

Dr. Maoyuan Li
Prof. Dr. Yun Zhang
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
  • polymer-based composite
  • computational modeling
  • molecular dynamics
  • computational fluid dynamics
  • finite element method

Published Papers (4 papers)

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Research

20 pages, 25840 KiB  
Article
Experimental and Numerical Investigation of Prepreg-RTM Co-Curing Molding Composite Bolted T-Joint under Bending Load
by Tao Zhang, Zhitao Luo, Kenan Li and Xiaoquan Cheng
Polymers 2024, 16(7), 1018; https://doi.org/10.3390/polym16071018 - 08 Apr 2024
Viewed by 282
Abstract
A set of polymer composite bolted T-joints with a novel configuration consisting of an internal skeleton and external skin was fabricated using a prepreg-RTM co-curing molding process. Experiments were conducted to study their mechanical properties under a bending load. A finite element model [...] Read more.
A set of polymer composite bolted T-joints with a novel configuration consisting of an internal skeleton and external skin was fabricated using a prepreg-RTM co-curing molding process. Experiments were conducted to study their mechanical properties under a bending load. A finite element model with a polymer resin area between the skin and skeleton was established and verified by the experimental results. Then, the damage propagation process and failure mechanism of the joint and the influence of three factors related to the layer characteristics of the skin and skeleton were investigated by the validated models. The results show that the bending stiffness and the yield limit load of the novel composite T-joint are 0.81 times and 1.65 times that of the 2A12 aluminum T-joint, respectively, while at only 55.4% of its weight. The damage of the joint is initiated within the resin area and leads to the degradation of the joint’s bending performance. The preferred stacking sequence of the skeleton is [0/+45/90/−45]ns when primarily subjected to bending loads. The decrease in the bending performance is within 5% of the inclining angle of the skeleton, less than 12 degrees. The more 90° layers in the skin, the better the bending performance of the joints, while the more 0° layers, the poorer the bending performance. Full article
(This article belongs to the Special Issue Multiscale Modeling and Simulation of Polymer-Based Composites)
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16 pages, 3768 KiB  
Article
Computational Optimization of Sandwich Silicone Rubber Composite for Improved Thermal Conductivity and Electrical Insulation
by Abdulrahman A. Alghamdi
Polymers 2024, 16(5), 616; https://doi.org/10.3390/polym16050616 - 23 Feb 2024
Viewed by 643
Abstract
The efficient dissipation of heat has emerged as a crucial concern for modern electronic devices, given the continuous increase in their power density and consumption. Thus, the utilization of thermally conductive but electrically insulating silicone rubber composites as a thermal interface material has [...] Read more.
The efficient dissipation of heat has emerged as a crucial concern for modern electronic devices, given the continuous increase in their power density and consumption. Thus, the utilization of thermally conductive but electrically insulating silicone rubber composites as a thermal interface material has garnered significant interest. In this study, the effects of the filler volume fraction, filler orientation, layer volume fractions, layer configuration, and a number of layers on the thermal conductivity and electrical resistivity of silicone rubber composites were examined using a multiscale finite element modeling strategy. The results demonstrated that modification of the filler orientation can change the thermal conductivity by 28 and 21 times in the in-plane and through-thickness directions, respectively. The in-plane thermal conductivities of silicone rubber/boron nitride and silicone rubber/expanded graphite layers exhibit a percolation phenomenon at filler volume fractions of 35% and 30%, respectively. The electrical resistivity of the composite increases exponentially with a decrease in the number of layers. Full article
(This article belongs to the Special Issue Multiscale Modeling and Simulation of Polymer-Based Composites)
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18 pages, 5042 KiB  
Article
Nanocomposites Based on Pyrolyzed Polyacrylonitrile Doped with FeCoCr/C Transition Metal Alloy Nanoparticles: Synthesis, Structure, and Electromagnetic Properties
by Irina Zaporotskova, Dmitriy Muratov, Lev Kozhitov, Alena Popkova, Natalia Boroznina, Sergey Boroznin, Andrey Vasiliev, Vitaly Tarala and Evgeny Korovin
Polymers 2023, 15(17), 3596; https://doi.org/10.3390/polym15173596 - 30 Aug 2023
Cited by 2 | Viewed by 873
Abstract
In the last decade, the development of new materials that absorb electromagnetic radiation (EMR) has received research interest as they can significantly enhance the performance of electronic devices and prevent adverse effects caused by electromagnetic pollution. Electromagnetic radiation absorbers with a low weight [...] Read more.
In the last decade, the development of new materials that absorb electromagnetic radiation (EMR) has received research interest as they can significantly enhance the performance of electronic devices and prevent adverse effects caused by electromagnetic pollution. Electromagnetic radiation absorbers with a low weight and small thickness of the absorber layer, good absorption capacity, and a wide frequency response bandwidth are highly demanded. Here, for the first time, the properties of polymer nanocomposites FeCoCr/C synthesized by doping FeCoCr alloy nanoparticles into a polymer matrix of pyrolyzed polyacrylonitrile are investigated. An analysis of the magnetic properties of FeCoCr/C nanocomposites showed that increasing the synthesis temperature increased the specific magnetization and coercive force values of the FeCoCr/C nanocomposites. The dependence between the ratio of metals in the precursor of pyrolyzed polyacrylonitrile and the electromagnetic and wave-absorbing properties of FeCoCr/C nanocomposites is considered, and the results of complex dielectric and magnetic permeability measurements are analyzed. It is found that the most promising of all the studied materials are those obtained at T = 700 °C with the ratio of metals Fe:Co:Cr = 35:35:30. Full article
(This article belongs to the Special Issue Multiscale Modeling and Simulation of Polymer-Based Composites)
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Graphical abstract

17 pages, 6779 KiB  
Article
A New Uniaxial Tensile Model for Foam Metal/Epoxy Interpenetrated Phase Composites
by Xiaoxing Wang, Lixin Zhang, Yu Zhao and Huijian Li
Polymers 2023, 15(4), 812; https://doi.org/10.3390/polym15040812 - 06 Feb 2023
Viewed by 1189
Abstract
Foam metal/epoxy interpenetrating phase composite is a new type of composite material with interpenetrating continuity in composition, which exhibits different intrinsic relationships under different stress states in tension and compression, and it is necessary to study the intrinsic relationships in the tensile state [...] Read more.
Foam metal/epoxy interpenetrating phase composite is a new type of composite material with interpenetrating continuity in composition, which exhibits different intrinsic relationships under different stress states in tension and compression, and it is necessary to study the intrinsic relationships in the tensile state in depth. A mesoscopic damage-based tensile intrinsic model is developed, and the elasto-plastic tensile intrinsic equations of the representative volume element are derived based on small deformation theory and total strain theory, as well as the assumptions of equal stress and equal strain. The tensile strengths of nickel–iron foam/epoxy interpenetrated phase composites in three different sizes and their constituent phases were measured, and it was shown in the results that the composite of three-dimensional network interpenetration with high-strength foam metal and epoxy resin formed a weak surface inside the material, and did not significantly improve the tensile strength of the composites. The tensile instantonal equations and damage instantonal equations of nickel–iron foam/epoxy interpenetrated phase composites were predicted by the method of inversion, and the applicability and high accuracy of the tensile intrinsic model were verified in comparison with the measured results. Full article
(This article belongs to the Special Issue Multiscale Modeling and Simulation of Polymer-Based Composites)
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