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J. Compos. Sci.
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Multiscale Analysis of Polymer Nanocomposites
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Multiscale Analysis of Polymer Nanocomposites

A special issue of Journal of Composites Science (ISSN 2504-477X). This special issue belongs to the section "Nanocomposites".

Deadline for manuscript submissions: closed (31 October 2021) | Viewed by 13017

Special Issue Editors

Dr. Tien-Thinh Le

E-Mail Website
Guest Editor
1. Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée, France
2. Faculty of Mechanical Engineering and Mechatronics, Phenikaa University, Hanoi, Vietnam
Interests: nano-reinforced materials; mechanical properties; surface effect; probabilistic model; interphase–interface; molecular dynamics; finite element; numerical analysis; stochastic modeling
Dr. Goshtasp Cheraghian

E-Mail Website
Guest Editor
Civil Engineering and Environmental Science, Technische Universität Braunschweig, 38106 Braunschweig, Germany
Interests: nanofluids; nanoparticles-synthesis and applications; nanoclay; enhanced oil recovery methods; polymer nanocomposites; asphalt materials recycling
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Polymer nanocomposites are heterogeneous materials, exhibiting novel multi-physical phenomena that are linked to interactions at the smallest scales. These interactions cause significant alterations of the local physical properties – in particular, of the matrix phase (for instance, transition and/or modification of phase, specific conformation, modification of the degree of crystallinity for an organic polymer matrix, etc.). For such nano-reinforced materials, interactions at small scales (between nanofillers and the matrix, or between different nanofillers) are no longer negligible and must be interpreted and modeled in a multi-scale framework.

This Special Issue is aimed at gathering and presenting the latest researchs and developments in multiscale analysis for polymer nanocomposites, especially from a computational standpoint. Computational modeling approaches to characterizing the physical behavior of polymer nanocomposites, such as Molecular dynamics, and the coupling with continuum approach, are welcome. Based on the various computational analyses, we expect that the effects of interphase property, nano filler size dependency, nano filler distribution, nano filler aggregation, and nano filler morphology, etc, could be further explored on the macroscopic material properties and phenomenological mechanisms.

Dr. Tien-Thinh Le
Dr. Goshtasp Cheraghian
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. Journal of Composites Science is an international peer-reviewed open access monthly 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 1800 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 nanocomposites
  • Multiscale modeling
  • Micromechanics
  • Numerical simulation
  • Computational techniques
  • Finite element
  • Molecular dynamics
  • Interphase – Interface
  • Interphase property
  • Nanofiller distribution
  • Nanofiller size dependency
  • Nanofiller morphology

Published Papers (7 papers)

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Research

10 pages, 2265 KiB  
Article
Structure and Properties of Polystyrene-Co-Acrylonitrile/Graphene Oxide Nanocomposites
by Zaid G. Mohammadsalih, Beverley J. Inkson and Biqiong Chen
J. Compos. Sci. 2023, 7(6), 225; https://0-doi-org.brum.beds.ac.uk/10.3390/jcs7060225 - 31 May 2023
Cited by 4 | Viewed by 1028
Abstract
Polymer/graphene nanocomposites have attracted significant attention from the research community over the past two decades. In this work, nanocomposites of polystyrene-co-acrylonitrile (SAN) and graphene oxide (GO) were prepared using a solution blending method with tetrahydrofuran as the solvent. The GO loadings used were [...] Read more.
Polymer/graphene nanocomposites have attracted significant attention from the research community over the past two decades. In this work, nanocomposites of polystyrene-co-acrylonitrile (SAN) and graphene oxide (GO) were prepared using a solution blending method with tetrahydrofuran as the solvent. The GO loadings used were 0.1, 0.25, 0.5, and 1.0 wt.%. Fourier transform infrared spectroscopy, X-ray diffraction, and scanning electron microscopy were employed to characterize the structure and morphology of SAN/GO nanocomposites. Thermal analysis showed increases in the glass transition (Tg) and peak thermal degradation (Tdpeak) temperatures of SAN by the additions of GO, with Tg increasing by 3.6 °C and Tdpeak by 19 °C for 1.0 wt.% GO loading. Dynamic mechanical analysis revealed that the storage modulus of SAN was also enhanced with the incorporations of GO by up to 62% for 1.0 wt.% loading. These property enhancements may be attributed to a good dispersion of GO in the polymer matrix and their interfacial interactions. Full article
(This article belongs to the Special Issue Multiscale Analysis of Polymer Nanocomposites)
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15 pages, 4724 KiB  
Article
Cationically Polymerized Epoxy and Radiation-Cured Acrylate Blend Nanocomposites Based on WS2 Nanoparticles Part B: Mechanical and Physical Properties
by Gilad Gershoni, Hanna Dodiuk, Reshef Tenne and Samuel Kenig
J. Compos. Sci. 2023, 7(1), 42; https://0-doi-org.brum.beds.ac.uk/10.3390/jcs7010042 - 16 Jan 2023
Cited by 3 | Viewed by 1192
Abstract
The radiation curing paradigm of opaque WS2 nanoparticle (NP)-based epoxy/acrylate nanocomposites was studied and found to exhibit both a reduction in viscosity and an enhanced degree of curing when incorporating WS2 NPs. The objective of this study was to investigate the [...] Read more.
The radiation curing paradigm of opaque WS2 nanoparticle (NP)-based epoxy/acrylate nanocomposites was studied and found to exhibit both a reduction in viscosity and an enhanced degree of curing when incorporating WS2 NPs. The objective of this study was to investigate the mechanical, thermal, and physical properties of a radiation-induced and cured epoxy/acrylate blend containing 0.3 to 1.0 wt.% WS2 NPs. Experimental results indicate that the tensile toughness increased by 22% upon optimizing the NP content compared to that of WS2-free formulations. Tensile fractured surfaces with different WS2 NP contents were analyzed with a scanning electron microscope and an atomic force microscope and showed distinctive morphology depending on the WS2 NP content, supporting the results of the tensile test. The energy required to break shear adhesion specimens demonstrated an increase of up to 60% compared to that of the neat resin. The glass transition temperature determined by dynamic mechanical analysis presented similar or higher values upon WS2 NP incorporation. Furthermore, up to 80% improvement in impact strength was demonstrated when WS2 NPs were dispersed in the epoxy/acrylate blend. It was concluded that the surface chemistry and dispersion level of the WS2 NPs are the major variables affecting the macro properties of cationically radiation-cured resins and their adhesion properties. This study is the first to demonstrate the possibility for radiation-induced curing of opaque NPs based on WS2 that serve as both a reinforcement nanoparticle at low concentrations and an enhancement of the degree of curing. Full article
(This article belongs to the Special Issue Multiscale Analysis of Polymer Nanocomposites)
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16 pages, 6353 KiB  
Article
Cationic Polymerized Epoxy and Radiation Cured Acrylate Blend Nanocomposites Based on WS2 Nanoparticles—Part A: Curing Processes and Kinetics
by Gilad Gershoni, Hanna Dodiuk, Reshef Tenne and Samuel Kenig
J. Compos. Sci. 2023, 7(1), 41; https://0-doi-org.brum.beds.ac.uk/10.3390/jcs7010041 - 16 Jan 2023
Cited by 2 | Viewed by 1445
Abstract
Cationic photo-initiated and polymerized epoxies are characterized by good adhesion, high modulus, zero volatiles, low shrinkage and living polymerization characteristics. Radiation—cured acrylate resins are characterized by rapid initial curing with increased initial strength. The combination of radiation-cured acrylates and epoxies may present advantageous [...] Read more.
Cationic photo-initiated and polymerized epoxies are characterized by good adhesion, high modulus, zero volatiles, low shrinkage and living polymerization characteristics. Radiation—cured acrylate resins are characterized by rapid initial curing with increased initial strength. The combination of radiation-cured acrylates and epoxies may present advantageous attributes. Thus, the system investigated is a hybrid epoxy/methyl acrylate and three different initiators for cationic polymerization of epoxies, the radical reaction of acrylates and the thermal initiator. When incorporating additives like opaque WS2 nanoparticles (NPs), absorption of the photo radiation takes place, which may lead to low photo activity. Curing kinetics measurements revealed that the absorbing/masking effect of WS2 was insignificant, and surprisingly, the level of curing was enhanced when the WS2 NPs were incorporated. FTIR results demonstrated that covalent bonds were formed between the inorganic fullerenes (IF-WS2) and the crosslinked matrix. Viscosity measurements showed a surprising reduction of five to ten times in the low-shear viscosity upon NPs incorporation compared to neat resins. It was concluded that the decrease of viscosity by the inorganic NPs, in addition to the enhanced level of conversion, has profound advantages for structural adhesives and 3D printing resins. To the best of our knowledge, this investigation is the first to report on a radiation-induced curing system containing opaque WS2 NPs that leads to an enhanced degree of curing and reduced shear viscosity. Full article
(This article belongs to the Special Issue Multiscale Analysis of Polymer Nanocomposites)
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15 pages, 6555 KiB  
Article
Electrical and Magnetic Properties of 3D Printed Integrated Conductive Biodegradable Polymer Nanocomposites for Sustainable Electronics Development
by Rajveer Mudhar, Andiol Mucolli, Jim Ford, Cristian Lira and Hamed Yazdani Nezhad
J. Compos. Sci. 2022, 6(11), 345; https://0-doi-org.brum.beds.ac.uk/10.3390/jcs6110345 - 07 Nov 2022
Cited by 7 | Viewed by 2016
Abstract
This article reports research on the development and implementation of new methods for structurally integrated and recyclable polymer based electronic products via multi-head fused deposition modelling (FDM) 3D printing. The focus of this research is to propose an efficient FDM-3D printing process utilising [...] Read more.
This article reports research on the development and implementation of new methods for structurally integrated and recyclable polymer based electronic products via multi-head fused deposition modelling (FDM) 3D printing. The focus of this research is to propose an efficient FDM-3D printing process utilising multiple filaments with no interruption of the process to ensure the multi-material electronic product achieved is structurally integrated. Such research is an attempt towards development of recyclable rigid electronic structures via multi-material 3D printing, i.e., multiple conductive nanomaterial embedded thermoplastic and non-conductive thermoplastic layers (in coil forms, herein). Six radio frequency identification (RFID) tag coil geometries were selected for the study. The thermoplastic polymer used in this research was polylactic acid (PLA), and the conductive filament was carbon black nanoparticle embedded PLA at approx. 21 wt.%. The nozzle and filaments diameters examined were 1.75 mm. A MakerBot Replicator 2X 3D printer was partially disassembled to be equipped with a dual head, for our examinations. The research investigated the major challenges ahead of the proposed development, mainly, on the deteriorating effects on the quality of the integrated product (structural integrity, electric and magnetic properties) induced by the 3D printing process parameters (e.g., temperature). The most efficient nozzle and bed temperatures to prevent visible defects were found to be higher than the supplier’s recommendation, attributed to the uncertainties associated with the multi-material composition, and were found to require 248 and 100 °C for reliable and continued FDM printing, respectively. The measurements on the electric and magnetic properties, using 4-wire resistance and Hall effect method, respectively, were conducted to quantify process induced deteriorating effects, quantitatively. It has been examined whether the multi-material electronic structure can be achieved via uninterrupted (continuous) processing of polymer nanocomposite-based identification systems for recyclability purpose whilst maintaining the electromagnetic properties of it, a promising technology for reducing landfill. Recommendations were identified for best practices behind such development. Full article
(This article belongs to the Special Issue Multiscale Analysis of Polymer Nanocomposites)
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24 pages, 4645 KiB  
Article
New Structural Nanocomposite Based on PLGA and Al2O3 NPs as a Balance between Antibacterial Activity and Biocompatibility with Eukaryotic Cells
by Alexander V. Simakin, Ruslan M. Sarimov, Veronika V. Smirnova, Maxim E. Astashev, Dmitriy A. Serov, Denis V. Yanykin, Denis N. Chausov, Alexey V. Shkirin, Oleg V. Uvarov, Evgeny Rotanov, Andrey Shakhovskoy, Vadim I. Bruskov, Vladimir E. Ivanov, Alexey S. Dorokhov and Andrey Y. Izmailov
J. Compos. Sci. 2022, 6(10), 298; https://0-doi-org.brum.beds.ac.uk/10.3390/jcs6100298 - 09 Oct 2022
Cited by 5 | Viewed by 1503
Abstract
Development of eco-friendly and biodegradable package materials is an important goal of modern science and international industry. Poly(lactic)-co-glycolic acid (PLGA) is suitable for this purpose. However, biocompatible materials may be contaminated with bacteria. This problem may be solved by the addition of metal [...] Read more.
Development of eco-friendly and biodegradable package materials is an important goal of modern science and international industry. Poly(lactic)-co-glycolic acid (PLGA) is suitable for this purpose. However, biocompatible materials may be contaminated with bacteria. This problem may be solved by the addition of metal oxides nanoparticles (NPs) with antibacterial properties. Although metal oxides NPs often show cytotoxicity against plant and mammalian cells, a new nanocomposite based on PLGA and aluminum oxide (Al2O3) NPs has been developed. The PLGA/Al2O3 NP composite has pronounced antibacterial properties. The addition of Al2O3 NPs 0.01% inhibited growth of E. coli for >50%. The antimicrobial effect of Al2O3 NPs is implemented through the generation of reactive oxygen species and damage of bacterial proteins and DNA. The biocompatibility of the nanocomposite with plant and mammalian cells was studied. The PLGA/Al2O3 NP composite did not influence the growth and development of tomatoes and cucumbers. PLGA and its composite with Al2O3 NPs 0.001–0.1% did not influence viability and proliferation of mammalian cells, on their density or substrate colonization rate. The developed nanocomposite has controlled mechanical properties, high antibacterial activity and high biocompatibility, which makes it an attractive candidate for building and food package material manufacture and agriculture. Full article
(This article belongs to the Special Issue Multiscale Analysis of Polymer Nanocomposites)
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15 pages, 4370 KiB  
Article
Thermomechanical Multifunctionality in 3D-Printed Polystyrene-Boron Nitride Nanotubes (BNNT) Composites
by Tawakalt Mayowa Akintola, Phong Tran, Rebekah Downes Sweat and Tarik Dickens
J. Compos. Sci. 2021, 5(2), 61; https://0-doi-org.brum.beds.ac.uk/10.3390/jcs5020061 - 20 Feb 2021
Cited by 12 | Viewed by 3009
Abstract
In this work, polystyrene (PS) and boron nitrides nanotubes (BNNT) composites were fabricated, prepared, and characterized using modified direct mixing and sonication processes. The polymer composites were extruded into filaments (BNNTs at 10 wt. %) for 3D printing, utilizing the fused deposition modeling [...] Read more.
In this work, polystyrene (PS) and boron nitrides nanotubes (BNNT) composites were fabricated, prepared, and characterized using modified direct mixing and sonication processes. The polymer composites were extruded into filaments (BNNTs at 10 wt. %) for 3D printing, utilizing the fused deposition modeling (FDM) technique to fabricate parts for mechanical and thermal applications. Using a direct mixing process, we found that the thermal conductivity and the mechanical strength of the PS-BNNT composite were respectively four times and two times higher compared to the sonication method. The thermal stability and glass transition temperatures were positively affected. A 2D microstructural mechanical entanglement model captured the exact geometry of the nanotubes using the MultiMechanics software, and the performance of the additive manufactured (AM) PS-BNNT composites part for thermomechanical application was simulated in COMSOL. The modified direct mixing process for PS-BNNT, which affects morphology, proved to be effective in achieving better interfacial bonding, indicating that BNNTs are promising fillers for improving thermal and mechanical properties, and are applicable for thermal management and electronic packaging. Full article
(This article belongs to the Special Issue Multiscale Analysis of Polymer Nanocomposites)
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18 pages, 456 KiB  
Article
Multiscale Analysis of Elastic Properties of Nano-Reinforced Materials Exhibiting Surface Effects. Application for Determination of Effective Shear Modulus
by Tien-Thinh Le
J. Compos. Sci. 2020, 4(4), 172; https://0-doi-org.brum.beds.ac.uk/10.3390/jcs4040172 - 21 Nov 2020
Cited by 11 | Viewed by 1909
Abstract
This work concerns a multiscale analysis of nano-reinforced heterogeneous materials. Such materials exhibit surface effects that must be taken into account in the homogenization procedure. In this study, a coherent imperfect interface model was employed to characterize the jumps of mechanical properties through [...] Read more.
This work concerns a multiscale analysis of nano-reinforced heterogeneous materials. Such materials exhibit surface effects that must be taken into account in the homogenization procedure. In this study, a coherent imperfect interface model was employed to characterize the jumps of mechanical properties through the interface region between the matrix and the nanofillers. As the hypothesis of scale separation was adopted, a generalized self-consistent micromechanical scheme was employed for the determination of the homogenized elastic moduli. An explicit calculation for the determination of effective shear modulus is presented, together with a numerical application illustrating the surface effect. It is shown that the coherent imperfect interface model is capable of exploring the surface effect in nano-reinforced materials, as demonstrated experimentally in the literature. Full article
(This article belongs to the Special Issue Multiscale Analysis of Polymer Nanocomposites)
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