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Nanomaterials
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Editorial Board Members’ Collection Series: Theory and Simulation of Nanostructures
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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: closed (20 November 2024) | Viewed by 11785

Special Issue Editors

Prof. Dr. Sotirios Baskoutas

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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; 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

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Published Papers (10 papers)

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Research

13 pages, 5136 KiB  
Article
Thermal Decomposition of Core–Shell-Structured RDX@AlH3, HMX@AlH3, and CL-20@AlH3 Nanoparticles: Reactive Molecular Dynamics Simulations
by Zijian Sun, Lei Yang, Hui Li, Mengyun Mei, Lixin Ye, Jiake Fan and Weihua Zhu
Nanomaterials 2024, 14(22), 1859; https://doi.org/10.3390/nano14221859 - 20 Nov 2024
Viewed by 405
Abstract
The reactive molecular dynamics method was employed to examine the thermal decomposition process of aluminized hydride (AlH3) containing explosive nanoparticles with a core–shell structure under high temperature. The core was composed of the explosives RDX, HMX, and CL-20, while the shell [...] Read more.
The reactive molecular dynamics method was employed to examine the thermal decomposition process of aluminized hydride (AlH3) containing explosive nanoparticles with a core–shell structure under high temperature. The core was composed of the explosives RDX, HMX, and CL-20, while the shell was composed of AlH3. It was demonstrated that the CL-20@AlH3 NPs decomposed at a faster rate than the other NPs, and elevated temperatures could accelerate the initial decomposition of the explosive molecules. The incorporation of aluminized hydride shells did not change the initial decomposition mechanism of the three explosives. The yields of the main products (NO, NO2, N2, H2O, H2, and CO2) were investigated. There was a large number of solid aluminized clusters produced during the decomposition, mainly AlmOn and AlmCn clusters, together with AlmNn clusters dispersed in the AlmOn clusters. Full article
(This article belongs to the Special Issue Editorial Board Members’ Collection Series: Theory and Simulation of Nanostructures)
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12 pages, 1914 KiB  
Article
Computational Design of the Electronic Response for Volatile Organic Compounds Interacting with Doped Graphene Substrates
by Li Chen, David Bodesheim, Ahmad Ranjbar, Arezoo Dianat, Robert Biele, Rafael Gutierrez, Mohammad Khazaei and Gianaurelio Cuniberti
Nanomaterials 2024, 14(22), 1778; https://doi.org/10.3390/nano14221778 - 5 Nov 2024
Viewed by 646
Abstract
Changes in the work function provide a fingerprint to characterize analyte binding in charge transfer-based sensor devices. Hence, a rational sensor design requires a fundamental understanding of the microscopic factors controlling the modification of the work function. In the current investigation, we address [...] Read more.
Changes in the work function provide a fingerprint to characterize analyte binding in charge transfer-based sensor devices. Hence, a rational sensor design requires a fundamental understanding of the microscopic factors controlling the modification of the work function. In the current investigation, we address the mechanisms behind the work function change (WFC) for the adsorption of four common volatile organic compounds (toluene, ethanol, 2-Furfurylthiol, and guaiacol) on different nitrogen-doped graphene-based 2D materials using density functional theory. We show that competition between the surface dipole moment change induced by spatial charge redistribution, the one induced by the pure adsorbate, and the one caused by the surface deformation can quantitatively predict the work function change. Furthermore, we also show this competition can explain the non-growing work function change behavior in the increasing concentrations of nitrogen-doped graphenes. Finally, we propose possible design principles for WFC of VOCs interacting with N-doped graphene materials. Full article
(This article belongs to the Special Issue Editorial Board Members’ Collection Series: Theory and Simulation of Nanostructures)
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13 pages, 5524 KiB  
Article
Simulation Analysis of Thermoacoustic Effect of CNT Film with Metasurface-Enhanced Acoustic Autofocusing
by Dalun Rong, Zhe Li, Qianshou Qi, Zhengnan Liu, Zhenhuan Zhou and Xinsheng Xu
Nanomaterials 2024, 14(18), 1481; https://doi.org/10.3390/nano14181481 - 11 Sep 2024
Viewed by 649
Abstract
This study introduces a novel thermoacoustic (TA) focusing system enhanced by Airy beam-based acoustic metasurfaces, significantly improving acoustic focusing and efficiency. The system integrates a TA emitter, fabricated from carbon nanotube (CNT) films, with a binary acoustic metasurface capable of generating quasi-Airy beams. [...] Read more.
This study introduces a novel thermoacoustic (TA) focusing system enhanced by Airy beam-based acoustic metasurfaces, significantly improving acoustic focusing and efficiency. The system integrates a TA emitter, fabricated from carbon nanotube (CNT) films, with a binary acoustic metasurface capable of generating quasi-Airy beams. Through finite element simulations, the system’s heat conduction, acoustic focusing, and self-healing properties were thoroughly analyzed. The results demonstrate that the system achieves superior sub-wavelength focusing, tunable focal length via frequency control, and robust self-healing, even in the presence of obstacles. These findings address current limitations in TA emitters and suggest broader applications in medical ultrasound and advanced technology. Full article
(This article belongs to the Special Issue Editorial Board Members’ Collection Series: Theory and Simulation of Nanostructures)
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19 pages, 4877 KiB  
Article
Analysis of Transient Thermoacoustic Characteristics and Performance in Carbon Nanotube Sponge Underwater Transducers
by Qianshou Qi, Zhe Li, Huilin Yin, Yanxia Feng, Zhenhuan Zhou and Dalun Rong
Nanomaterials 2024, 14(10), 817; https://doi.org/10.3390/nano14100817 - 7 May 2024
Viewed by 1103
Abstract
Recent advancements in marine technology have highlighted the urgent need for enhanced underwater acoustic applications, from sonar detection to communication and noise cancellation, driving the pursuit of innovative transducer technologies. In this paper, a new underwater thermoacoustic (TA) transducer made from carbon nanotube [...] Read more.
Recent advancements in marine technology have highlighted the urgent need for enhanced underwater acoustic applications, from sonar detection to communication and noise cancellation, driving the pursuit of innovative transducer technologies. In this paper, a new underwater thermoacoustic (TA) transducer made from carbon nanotube (CNT) sponge is designed to achieve wide bandwidth, high energy conversion efficiency, simple structure, good transient response, and stable sound response, utilizing the TA effect through electro-thermal modulation. The transducer has potential application in underwater acoustic communication. An electro-thermal-acoustic coupled simulation for the open model, sandwich model, and encapsulated model is presented to analyze the transient behaviors of CNT sponge TA transducers in liquid environments. The effects of key design parameters on the acoustic performances of both systems are revealed. The results demonstrate that a short pulse excitation with a low duty cycle could greatly improve the heat dissipation of the encapsulated transducer, especially when the thermoacoustic response time becomes comparable to thermal relaxation time. Full article
(This article belongs to the Special Issue Editorial Board Members’ Collection Series: Theory and Simulation of Nanostructures)
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14 pages, 2608 KiB  
Article
Long-Range Effects in Topologically Defective Arm-Chair Graphene Nanoribbons
by Enrique Louis, Guillermo Chiappe, José A. Vergés and Emilio San-Fabián
Nanomaterials 2024, 14(9), 778; https://doi.org/10.3390/nano14090778 - 30 Apr 2024
Viewed by 1221
Abstract
The electronic structure of 7/9-AGNR superlattices with up to eight unit cells has been studied by means of state-of-the-art Density Functional Theory (DFT) and also by two model Hamiltonians, the first one including only local interactions (Hubbard model, Hu) while the second one [...] Read more.
The electronic structure of 7/9-AGNR superlattices with up to eight unit cells has been studied by means of state-of-the-art Density Functional Theory (DFT) and also by two model Hamiltonians, the first one including only local interactions (Hubbard model, Hu) while the second one is extended to allow long-range Coulomb interactions (Pariser, Parr and Pople model, PPP). Both are solved within mean field approximation. At this approximation level, our calculations show that 7/9 interfaces are better described by spin non-polarized solutions than by spin-polarized wavefunctions. Consequently, both Hu and PPP Hamiltonians lead to electronic structures characterized by a gap at the Fermi level that diminishes as the size of the system increases. DFT results show similar trends although a detailed analysis of the density of states around the Fermi level shows quantitative differences with both Hu and PPP models. Before improving model Hamiltonians, we interpret the electronic structure obtained by DFT in terms of bands of topological states: topological states localized at the system edges and extended bulk topological states that interact between them due to the long-range Coulomb terms of Hamiltonian. After careful analysis of the interaction among topological states, we find that the discrepancy between ab initio and model Hamiltonians can be resolved considering a screened long-range interaction that is implemented by adding an exponential cutoff to the interaction term of the PPP model. In this way, an adjusted cutoff distance λ=2 allows a good recovery of DFT results. In view of this, we conclude that the correct description of the density of states around the Fermi level (Dirac point) needs the inclusion of long-range interactions well beyond the Hubbard model but not completely unscreened as is the case for the PPP model. Full article
(This article belongs to the Special Issue Editorial Board Members’ Collection Series: Theory and Simulation of Nanostructures)
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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://doi.org/10.3390/nano14070627 - 2 Apr 2024
Viewed by 1498
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)
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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://doi.org/10.3390/nano14030261 - 25 Jan 2024
Cited by 1 | Viewed by 1195
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)
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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://doi.org/10.3390/nano13243085 - 5 Dec 2023
Cited by 1 | Viewed by 1286
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)
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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://doi.org/10.3390/nano13202787 - 18 Oct 2023
Cited by 1 | Viewed by 1227
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)
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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://doi.org/10.3390/nano13202771 - 16 Oct 2023
Viewed by 1494
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)
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