Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
7.4
5.3
Journals
Nanomaterials
Special Issues
Editorial Board Members’ Collection Series: Theory and Simulation of Nanostructures
share announcement

Editorial Board Members’ Collection Series: Theory and Simulation of Nanostructures

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".

Deadline for manuscript submissions: 20 May 2024 | Viewed by 4605

Special Issue Editors

Prof. Dr. Sotirios Baskoutas

E-Mail Website
Guest Editor
Department of Materials Science, University of Patras, 265 04 Patras, Greece
Interests: semiconductor nanostructures; optical properties; energy transfer; sensors; carbon dots from biowaste
Special Issues, Collections and Topics in MDPI journals
Dr. Francesco Tornabene

grade E-Mail Website
Guest Editor
Department of Innovation Engineering, University of Salento, 73100 Lecce, Italy
Interests: theory of shells, plates, arches, and beams; generalized differential quadrature; FEM; SFEM; WFEM; IGA; SFIGA; WFIGA; advanced composite materials; functionally graded materials; nanomaterials and nanotechnology
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Nanomaterials, characterized by their unique size-dependent properties and functionalities, have captivated the scientific community over the past few decades. The ability to manipulate matter at the nanoscale has opened up unprecedented opportunities to design and engineer materials with tailor-made properties, leading to groundbreaking applications in various fields, including electronics, medicine, energy, and environmental science. As we delve deeper into the realm of nanotechnology, the importance of understanding the fundamental principles governing the behavior of nanostructures becomes increasingly evident.

The driving force behind the remarkable progress in nanomaterials research lies in the synergy between theoretical insights and advanced computational tools. Theoretical models and simulations provide us with an invaluable platform with which to comprehend the intricate behavior of nanostructures, complementing experimental efforts and guiding the synthesis of novel materials with enhanced performance.

This Special Issue aims to shed light on the remarkable advancements in the field of nanostructure theory and simulation, offering a comprehensive and insightful exploration of this rapidly evolving domain. The topics of this Special Issue include, but are not limited to, the following:

  1. Quantum mechanical simulations of nanomaterials and nanostructures;
  2. Computational methods for predicting the electronic, optical, magnetic, and mechanical properties of nanostructures;
  3. Molecular dynamics simulations of nanoscale systems and interfacial phenomena;
  4. Theoretical models of nanostructure growth, self-assembly, and nanomanipulation;
  5. Simulation-driven design and optimization of nanomaterials for specific applications;
  6. Theoretical investigations into the properties of low-dimensional nanostructures, such as nanotubes, nanowires, and 2D materials;
  7. Multiscale modeling approaches for bridging the gap between atomic-scale simulations and macroscopic behavior;
  8. Studies on the interactions of nanostructures with biological systems and the implications for nanomedicine;
  9. Theoretical understanding of novel nanomaterials and their potential impact on environmental sustainability;
  10. Challenges and opportunities in the computational exploration of nanostructures.

We hope that you, the readers, find this Special Issue both informative and inspiring as we collectively strive to unlock the full potential of nanostructures and shape a brighter future.

Prof. Dr. Sotirios Baskoutas
Dr. Francesco Tornabene
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. Nanomaterials 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 2900 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

  • simulations of nanomaterials and nanostructures
  • computational methods for predicting nanostructures
  • molecular dynamics simulations of nanoscale systems
  • theoretical models of nanostructures
  • theoretical investigations

Published Papers (5 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

19 pages, 9240 KiB  
Article
Molecular Dynamics Study of Nanoribbon Formation by Encapsulating Cyclic Hydrocarbon Molecules inside Single-Walled Carbon Nanotube
by Somayeh Eskandari, János Koltai, István László and Jenő Kürti
Nanomaterials 2024, 14(7), 627; https://0-doi-org.brum.beds.ac.uk/10.3390/nano14070627 - 02 Apr 2024
Viewed by 699
Abstract
Carbon nanotubes filled with organic molecules can serve as chemical nanoreactors. Recent experimental results show that, by introducing cyclic hydrocarbon molecules inside carbon nanotubes, they can be transformed into nanoribbons or inner tubes, depending on the experimental conditions. In this paper, we present [...] Read more.
Carbon nanotubes filled with organic molecules can serve as chemical nanoreactors. Recent experimental results show that, by introducing cyclic hydrocarbon molecules inside carbon nanotubes, they can be transformed into nanoribbons or inner tubes, depending on the experimental conditions. In this paper, we present our results obtained as a continuation of our previous molecular dynamics simulation work. In our previous work, the initial geometry consisted of independent carbon atoms. Now, as an initial condition, we have placed different molecules inside a carbon nanotube (18,0): C5H5 (fragment of ferrocene), C5, C5+H2; C6H6 (benzene), C6, C6+H2; C20H12 (perylene); and C24H12 (coronene). The simulations were performed using the REBO-II potential of the LAMMPS software package, supplemented with a Lennard-Jones potential between the nanotube wall atoms and the inner atoms. The simulation proved difficult due to the slow dynamics of the H abstraction. However, with a slight modification of the parameterization, it was possible to model the formation of carbon nanoribbons inside the carbon nanotube. Full article
(This article belongs to the Special Issue Editorial Board Members’ Collection Series: Theory and Simulation of Nanostructures)
►▼ Show Figures

Figure 1

17 pages, 5423 KiB  
Article
Vitamin C Affinity to TiO2 Nanotubes: A Computational Study by Hybrid Density Functional Theory Calculations
by Aldo Ugolotti, Mirko Dolce and Cristiana Di Valentin
Nanomaterials 2024, 14(3), 261; https://0-doi-org.brum.beds.ac.uk/10.3390/nano14030261 - 25 Jan 2024
Viewed by 698
Abstract
Titanium dioxide nanotubes (TNT) have been extensively studied because of their unique properties, which make such systems ideal candidates for biomedical application, especially for the targeted release of drugs. However, knowledge about the properties of TiO2 nanotubes with typical dimensions of the [...] Read more.
Titanium dioxide nanotubes (TNT) have been extensively studied because of their unique properties, which make such systems ideal candidates for biomedical application, especially for the targeted release of drugs. However, knowledge about the properties of TiO2 nanotubes with typical dimensions of the order of the nanometer is limited, especially concerning the adsorption of molecules that can be potentially loaded in actual devices. In this work, we investigate, by means of simulations based on hybrid density functional theory, the adsorption of Vitamin C molecules on different nanotubes through a comparative analysis of the properties of different structures. We consider two different anatase TiO2 surfaces, the most stable (101) and the more reactive (001)A; we evaluate the role of the curvature, the thickness and of the diameter as well as of the rolling direction of the nanotube. Different orientations of the molecule with respect to the surface are studied in order to identify any trends in the adsorption mechanism. Our results show that there is no preferential functional group of the molecule interacting with the substrate, nor any definite spatial dependency, like a rolling orientation or the concavity of the nanotube. Instead, the adsorption is driven by geometrical factors only, i.e., the favorable matching of the position and the alignment of any functional groups with undercoordinated Ti atoms of the surface, through the interplay between chemical and hydrogen bonds. Differently from flat slabs, thicker nanotubes do not improve the stability of the adsorption, but rather develop weaker interactions, due to the enhanced curvature of the substrate layers. Full article
(This article belongs to the Special Issue Editorial Board Members’ Collection Series: Theory and Simulation of Nanostructures)
►▼ Show Figures

Figure 1

15 pages, 3592 KiB  
Article
Mechanistic Insights into Electronic Current Flow through Quinone Devices
by Lawrence Conrad, Isaac Alcón, Jean Christophe Tremblay and Beate Paulus
Nanomaterials 2023, 13(24), 3085; https://0-doi-org.brum.beds.ac.uk/10.3390/nano13243085 - 05 Dec 2023
Viewed by 843
Abstract
Molecular switches based on functionalized graphene nanoribbons (GNRs) are of great interest in the development of nanoelectronics. In experiment, it was found that a significant difference in the conductance of an anthraquinone derivative can be achieved by altering the pH value of the [...] Read more.
Molecular switches based on functionalized graphene nanoribbons (GNRs) are of great interest in the development of nanoelectronics. In experiment, it was found that a significant difference in the conductance of an anthraquinone derivative can be achieved by altering the pH value of the environment. Building on this, in this work we investigate the underlying mechanism behind this effect and propose a general design principle for a pH based GNR-based switch. The electronic structure of the investigated systems is calculated using density functional theory and the transport properties at the quasi-stationary limit are described using nonequilibrium Green’s function and the Landauer formalism. This approach enables the examination of the local and the global transport through the system. The electrons are shown to flow along the edges of the GNRs. The central carbonyl groups allow for tunable transport through control of the oxidation state via the pH environment. Finally, we also test different types of GNRs (zigzag vs. armchair) to determine which platform provides the best transport switchability. Full article
(This article belongs to the Special Issue Editorial Board Members’ Collection Series: Theory and Simulation of Nanostructures)
►▼ Show Figures

Figure 1

16 pages, 2617 KiB  
Article
Strong Coupling Dynamics of a Quantum Emitter near a Topological Insulator Nanoparticle
by Ioannis Thanopulos, Vassilios Yannopapas and Emmanuel Paspalakis
Nanomaterials 2023, 13(20), 2787; https://0-doi-org.brum.beds.ac.uk/10.3390/nano13202787 - 18 Oct 2023
Viewed by 857
Abstract
We study the spontaneous emission dynamics of a quantum emitter near a topological insulator Bi2Se3 spherical nanoparticle. Using the electromagnetic Green’s tensor method, we find exceptional Purcell factors of the quantum emitter up to 1010 at distances between the [...] Read more.
We study the spontaneous emission dynamics of a quantum emitter near a topological insulator Bi2Se3 spherical nanoparticle. Using the electromagnetic Green’s tensor method, we find exceptional Purcell factors of the quantum emitter up to 1010 at distances between the emitter and the nanoparticle as large as half the nanoparticle’s radius in the terahertz regime. We study the spontaneous emission evolution of a quantum emitter for various transition frequencies in the terahertz and various vacuum decay rates. For short vacuum decay times, we observe non-Markovian spontaneous emission dynamics, which correspond perfectly to values of well-established measures of non-Markovianity and possibly indicate considerable dynamical quantum speedup. The dynamics turn progressively Markovian as the vacuum decay times increase, while in this regime, the non-Markovianity measures are nullified, and the quantum speedup vanishes. For the shortest vacuum decay times, we find that the population remains trapped in the emitter, which indicates that a hybrid bound state between the quantum emitter and the continuum of electromagnetic modes as affected by the nanoparticle has been formed. This work demonstrates that a Bi2Se3 spherical nanoparticle can be a nanoscale platform for strong light–matter coupling. Full article
(This article belongs to the Special Issue Editorial Board Members’ Collection Series: Theory and Simulation of Nanostructures)
►▼ Show Figures

Figure 1

10 pages, 1586 KiB  
Article
Delocalized Electric Field Enhancement through Near-Infrared Quasi-BIC Modes in a Hollow Cuboid Metasurface
by José Francisco Algorri, Victor Dmitriev, José Miguel López-Higuera and Dimitrios C. Zografopoulos
Nanomaterials 2023, 13(20), 2771; https://0-doi-org.brum.beds.ac.uk/10.3390/nano13202771 - 16 Oct 2023
Viewed by 1054
Abstract
The two main problems of dielectric metasurfaces for sensing and spectroscopy based on electromagnetic field enhancement are that resonances are mainly localized inside the resonator volume and that experimental Q-factors are very limited. To address these issues, a novel dielectric metasurface supporting delocalized [...] Read more.
The two main problems of dielectric metasurfaces for sensing and spectroscopy based on electromagnetic field enhancement are that resonances are mainly localized inside the resonator volume and that experimental Q-factors are very limited. To address these issues, a novel dielectric metasurface supporting delocalized modes based on quasi-bound states in the continuum (quasi-BICs) is proposed and theoretically demonstrated. The metasurface comprises a periodic array of silicon hollow nanocuboids patterned on a glass substrate. The resonances stem from the excitation of symmetry-protected quasi-BIC modes, which are accessed by perturbing the arrangement of the nanocuboid holes. Thanks to the variation of the unit cell with a cluster of four hollow nanocuboids, polarization-insensitive, delocalized modes with ultra-high Q-factor are produced. In addition, the demonstrated electric field enhancements are very high (103–104). This work opens new research avenues in optical sensing and advanced spectroscopy, e.g., surface-enhanced Raman spectroscopy. Full article
(This article belongs to the Special Issue Editorial Board Members’ Collection Series: Theory and Simulation of Nanostructures)
►▼ Show Figures

Figure 1

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-5
Back to TopTop