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Processes
Special Issues
Synthesis, Characterization and Computational Modeling of Nanostructured Materials
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Synthesis, Characterization and Computational Modeling of Nanostructured Materials

A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Materials Processes".

Deadline for manuscript submissions: 20 May 2025 | Viewed by 4659

Special Issue Editors

Prof. Dr. Abdennaceur Karoui

E-Mail Website
Guest Editor
Computer Science and Engineering Technology, Department of Mathematics, Elizabeth City State University, Elizabeth City, NC 27909, USA
Interests: semiconductors; heterostructures; quantum dots; nanosensors; nanocomposites; high-performance computing; ion implantation
Prof. Dr. Shizhong Yang

E-Mail Website
Guest Editor
Computer Science Department, A&M College, Southern University, E113 Henry Thurman Jr. Hall, Harding Blvd, Baton Rouge, LA 70807, USA
Interests: microstructures; high-entropy alloys; nanoparticles; high-performance computing; superhrard materials; thermocalc; machine learning
Dr. Bijandra Kumar

E-Mail Website
Guest Editor
Department of Mathematics, Computer Science and Engineering Technology, Elizabeth City State University, 1704 Weeksville Road, Elizabeth City, NC 27909, USA
Interests: photocatalysts; nanostructured catalysts; hydrogen production; CO2 conversion
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The realm of nanostructured materials constitutes a cross-disciplinary frontier in material science, bridging quantum mechanics, quantum chemistry, biology, and beyond. These materials exhibit functional, structural, or dual attributes, adopting forms such as layered materials, 2D heterostructures, micro- and nanoparticles, composites, and others. Their most prominent applications include nanoelectronics, optoelectronics, flexible and quantum electronics, nanosensing, nanomedicine, aerospace lightweight high-strength materials, high-efficiency photocatalysts, functional textiles, flexible smart materials, quantum dots, carbon nanotubes, optoelectronics, and high-entropy materials.

Understanding and developing nanostructured materials necessitates a comprehensive approach, integrating predictive computational modeling, atomic- to nano-scale design, fabrication, and multi-scale characterization. Overcoming synthesis challenges, including producing 2D materials like graphene, atomic layered chalcogenides, and M-Xenes, managing bulk and surface defects in layered materials, and achieving consistent upscaling of nanoparticle layers, is pivotal. Their swift, effective, and agile design can be enabled through the strategic fusion of high-performance computing (HPC) and machine learning.

This Special Issue will highlight the exploration and outcomes of nanostructured material synthesis, delving into their multi-scale characterization and computational modeling in order to establish atomic structure–property relationships and obtain high-performance nanostructures. The Special Issue will underscore the diverse applications of structured materials, showcasing their utility in highly sensitive devices and advanced systems that transcend conventional designs.

Topics:

  • Semiconductor heterostructures for electronics and optoelectronics;
  • Quantum dots for selective light emission or nanosensing;
  • Energy band structure engineering;
  • Nanostructured photocatalysts;
  • Nanosensors operating at the quantum frontier;
  • High-entropy materials;
  • Ultra-shallow ion implantation;
  • Nanostructured materials for energy (photovoltaics, batteries, hydrogen production, etc.);
  • Nanocomposites with tuned properties;
  • Nanomaterials for UV protection;
  • Nanoparticles catalysis for high-efficiency combustion;
  • High-strength nanocomposites;
  • New concepts of biosensing and nanosensors;
  • Nanostructured materials for environmental remediation.

Prof. Dr. Abdennaceur Karoui
Prof. Dr. Shizhong Yang
Dr. Bijandra Kumar
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. Processes 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 2400 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

  • semiconductors
  • heterostructures
  • quantum dots
  • nanosensors
  • high-entropy materials
  • photocatalysts
  • nanocomposites
  • nanoparticles
  • ion implantation
  • high-performance computing
  • machine learning

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Published Papers (5 papers)

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Research

12 pages, 9187 KiB  
Article
Nondestructive Detection of Submillimeter Air Cavities in Alumina-Doped Epoxy Resin Composites Using the Infrared Thermography
by Bo Li, Lei Fan, Jie Bai, Ruifeng Zheng, Liangliang Wei, Wenhao Yang, Yantao Yang, Zhengwei Guo and Xuetong Zhao
Processes 2025, 13(5), 1304; https://doi.org/10.3390/pr13051304 - 24 Apr 2025
Viewed by 198
Abstract
The alumina doped epoxy resin composites have been widely used to prepare the basin-type insulators in gas-insulated switchgear (GIS). In recent years, the air cavity defects in the basin-type insulators became one of the most common factors to induce GIS faults. Therefore, the [...] Read more.
The alumina doped epoxy resin composites have been widely used to prepare the basin-type insulators in gas-insulated switchgear (GIS). In recent years, the air cavity defects in the basin-type insulators became one of the most common factors to induce GIS faults. Therefore, the development of novel detection techniques for air cavities in epoxy resin composites is of great importance. In this study, multiple epoxy resin samples containing various submillimeter air cavities were prepared. Long pulse thermography (LPT) was employed to detect defects in the epoxy resin composite, and multiple data processing methods were applied to extract the characteristics of the air cavity defects. Quantitative analysis was also used to characterize the detection effectiveness in different thermograms. Experimental results show that derivative thermograms are capable of detecting air cavity defects with a diameter of 0.2 mm at a depth of 1.2 mm. The derivative thermograms can reduce noise and sharpen the defect recognition, exhibiting a high signal-to-noise ratio (SNR). This study also analyzes the impact of the aspect ratio on the detection result, which indicates that the defect with a small aspect ratio is difficult to detect. Based on the infrared thermography technology, this work provides a promising route for defects detection in basin-type insulators. Full article
(This article belongs to the Special Issue Synthesis, Characterization and Computational Modeling of Nanostructured Materials)
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19 pages, 4330 KiB  
Article
Green Synthesis of ZnO Nanoparticles Using Licania tomentosa Benth (Oiti) Leaf Extract: Characterization and Applications for the Photocatalytic Degradation of Crystal Violet Dye
by Moudo Thiam, Aparecido de Jesus Bernardo, Vanessa de Oliveira Arnoldi Pellegrini, João Fernando Possatto, Zolile Wiseman Dlamini, Tebogo Sfiso Mahule, Balla Diop Ngom, Belda Q. Mosepele, Force Tefo Thema, Bhekie B. Mamba, Sreedevi Vallabhapurapu, Vijaya Srinivasu Vallabhapurapu and Igor Polikarpov
Processes 2025, 13(3), 880; https://doi.org/10.3390/pr13030880 - 17 Mar 2025
Viewed by 1347
Abstract
Efficient plant biomass utilization is a key component in advancing a sustainable and circular bioeconomy. ZnO nanoparticle synthesis using plant extracts is actively studied as a part of this effort. Here, green ZnO nanoparticles were prepared using Licania tomentosa Benth (also known as [...] Read more.
Efficient plant biomass utilization is a key component in advancing a sustainable and circular bioeconomy. ZnO nanoparticle synthesis using plant extracts is actively studied as a part of this effort. Here, green ZnO nanoparticles were prepared using Licania tomentosa Benth (also known as Oiti) leaf extract. Characterization of the produced green ZnO nanoparticles (NPs) involved X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), Fourier transform infrared spectroscopy (FTIR) and UV–Visible spectroscopy (UV-Vis) techniques. Furthermore, we investigated photocatalytic degradation of the crystal violet (CV) dye catalyzed by the obtained ZnO NPs and evaluated the efficiency of the photodegradation process. The synthesized nanoparticles have an average crystallite size of 12.4 nm, as measured by XRD and have a spherical shape as revealed by SEM. UV–Vis studies show that ZnO nanoparticles have a relatively small band gap of 2.75 eV, as estimated by Tauc plot. The photodegradation activity tests using synthesized green ZnO NPs showed that approximately 79% of CV dye is decomposed in 2 h after being exposed to UV irradiation under experimentally studied conditions. The photodecomposition of CV is impacted by different factors, such as the catalyst bandgap and loading, the pH and the intensity of light. Moreover, an optimum photocatalyst loading was determined. Our studies reveal that Oiti leaf extract can be efficiently used for ZnO NPs synthesis, which has significant potential for photodegradation applications. Full article
(This article belongs to the Special Issue Synthesis, Characterization and Computational Modeling of Nanostructured Materials)
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21 pages, 5221 KiB  
Article
Biocomposites of Starch Industry Residues from Cassava and Poly(3-hydroxybutyrate-co-3-hydroxyvalerate) for Food Packaging
by Flávia Rocha Drummond, Paulo Henrique Machado Cardoso, Javier Mauricio Anaya-Mancipe and Rossana Mara da Silva Moreira Thiré
Processes 2025, 13(3), 719; https://doi.org/10.3390/pr13030719 - 2 Mar 2025
Cited by 1 | Viewed by 668
Abstract
Poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBV) is thermoplastic, biodegradable, and derived from renewable-source polymers; thus, it can be used as an alternative to traditional synthetic polymers to reduce damage to the environment. The production of cassava starch generates a high amount of cassava bagasse (about 93% of [...] Read more.
Poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBV) is thermoplastic, biodegradable, and derived from renewable-source polymers; thus, it can be used as an alternative to traditional synthetic polymers to reduce damage to the environment. The production of cassava starch generates a high amount of cassava bagasse (about 93% of processed roots) in the separation step of starch. The utilization of this waste is essential due to the difficulty of transportation and storage, besides the detriment caused to the environment by its incorrect disposal. This work aimed to evaluate the possibility of using cassava bagasse as a reinforcement in the production of biocomposites with PHBV matrices by compression molding. The physical–chemical and thermal properties of these biocomposites were characterized. The residue can be used as a filler in compression-molded PHBV biocomposites. The most suitable formulation was 10 wt. %, despite the presence of some cassava bagasse (CB) agglomerations. This film could be used as rigid packaging for chilled or shelf-aqueous food. Full article
(This article belongs to the Special Issue Synthesis, Characterization and Computational Modeling of Nanostructured Materials)
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22 pages, 9704 KiB  
Article
Spinnability and Morphological Stability of Carboxymethyl Cellulose and Poly(Vinyl Alcohol) Blends by Electrospinning
by Javier M. Anaya-Mancipe, Vanessa F. da Silva, Angela Y. Becerra-Lovera, Marcos L. Dias and Rossana M. S. M. Thiré
Processes 2024, 12(12), 2759; https://doi.org/10.3390/pr12122759 - 4 Dec 2024
Cited by 1 | Viewed by 920
Abstract
Carboxymethyl cellulose (CMC) is a plant-derived polymer known for its excellent anti-adhesive properties, making it suitable for dressings for highly exudative lesions. However, CMC alone is considered an un-spinnable biopolymer due to its complex intermolecular interactions. This study explored the spinnability of CMC [...] Read more.
Carboxymethyl cellulose (CMC) is a plant-derived polymer known for its excellent anti-adhesive properties, making it suitable for dressings for highly exudative lesions. However, CMC alone is considered an un-spinnable biopolymer due to its complex intermolecular interactions. This study explored the spinnability of CMC through electrospinning by blending it with poly(vinyl alcohol) (PVA) at an 8:2 (PVA/CMC) ratio. Two types of PVA with varying molecular weights and degrees of hydrolysis were used at different concentrations. Solutions were prepared with Milli-Q water at 90 °C for about 2 h, followed by electrospinning under different voltages and flow rates. Scanning electron microscopy (SEM) was used to assess spinning ability, while Fourier-transform infrared spectroscopy (FTIR-ATR) characterized the mats’ chemical composition. Thermal behavior was analyzed using thermogravimetry analysis (TGA) and differential scanning calorimetry (DSC). Results showed that the neat PVA.1 solution produced smaller nanofibers (~217.9 nm), while the PVA.1/CMC blend resulted in a smaller fiber diameter (129.9 nm) but with more defects due to higher surface tension. In contrast, PVA.2 and PVA.2/CMC exhibited larger diameters (448.6 nm and 270.1 nm, respectively) and better thermal and morphological stability, indicating their potential for anti-adhesive chronic wound dressings. Full article
(This article belongs to the Special Issue Synthesis, Characterization and Computational Modeling of Nanostructured Materials)
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6 pages, 1906 KiB  
Article
Modeling a Strain and Piezo Potentials in an InAs/GaAs Quantum Dot
by Igor Filikhin, Branislav Vlahovic, Tanja Zatezalo, Abdennaceur Karoui and Jimmie Oxley
Processes 2024, 12(11), 2524; https://doi.org/10.3390/pr12112524 - 13 Nov 2024
Viewed by 643
Abstract
We investigated the single-electron spectrum of an InAs/GaAs quantum dot (QD) using an effective potential model developed in previous studies. Our objective was to explore the limits of applicability of this model. We conducted numerical simulations, introducing a piezoelectric potential as a perturbation [...] Read more.
We investigated the single-electron spectrum of an InAs/GaAs quantum dot (QD) using an effective potential model developed in previous studies. Our objective was to explore the limits of applicability of this model. We conducted numerical simulations, introducing a piezoelectric potential as a perturbation to the effective potential. The profile of this additional potential was derived from theoretical numerical studies presented in the literature. We analyzed the impact of variations in this profile within the framework of the perturbation theory. Our findings indicate that within a variation range of 25%, the effective potential model remains applicable. Full article
(This article belongs to the Special Issue Synthesis, Characterization and Computational Modeling of Nanostructured Materials)
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