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Nanomaterials
Special Issues
Modeling, Simulation and Optimization of Nanomaterials
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Modeling, Simulation and Optimization of Nanomaterials

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

Deadline for manuscript submissions: 10 September 2024 | Viewed by 2407

Special Issue Editors

Dr. Luis Alberto Ruiz Pestana

E-Mail Website
Guest Editor
Civil and Architectural Engineering, University of Miami, Coral Gables, FL 33124, USA
Interests: multiscale modeling and simulation of materials
Dr. Wenjie Xia

E-Mail Website
Guest Editor
Department of Aerospace Engineering, Iowa State University, Ames, IA 50011, USA
Interests: multiscale modeling and simulation of materials
Dr. Zhaoxu Meng

E-Mail Website
Guest Editor
School of Mechanical and Automotive Engineering, Clemson University, Clemson, SC 29631, USA
Interests: multiscale modeling and simulation of materials
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Due to remarkable advancements in computational capabilities, algorithms, and force field design, it is now possible to accurately simulate and predict the behavior of a diverse spectrum of nanostructured materials. This has propelled computational modeling to a pivotal role in the multifaceted field of nanomaterials characterization, optimization, and discovery. Atomistic and molecular simulation methodologies in particular, provide unparalleled resolution and insights into a variety of properties and phenomena that are often beyond the reach of experimental and continuum approaches.

This Special Issue aims to compile cutting-edge research in the broad arena of simulation of nanomaterials, covering a wide array of state-of-the-art techniques, from density functional theory to coarse-grained molecular dynamics, and beyond. This Special Issue will not only explore mechanical behaviors but also electronic, thermal, optical, and chemical properties of nanostructured materials. We invite submissions of original research articles, reviews, and short communications that delve into any aspect of modeling, simulation, and property optimization in the context of nanomaterials. Papers employing interdisciplinary approaches, integrating insights from material science, physics, chemistry, and engineering, and those that aim to optimize material properties through either fundamental or data-driven techniques are especially welcome.

Dr. Luis Alberto Ruiz Pestana
Dr. Wenjie Xia
Dr. Zhaoxu Meng
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

  • nanostructured materials
  • atomistic modeling
  • molecular simulation
  • density functional theory
  • coarse-grained molecular dynamics
  • mechanical properties
  • electronic properties
  • thermal properties
  • optical properties
  • chemical properties
  • property optimization
  • multi-scale modeling
  • data-driven approaches
  • computational methods
  • nanomaterials

Published Papers (3 papers)

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Research

14 pages, 20088 KiB  
Article
Light Absorption Analysis and Optimization of Ag@TiO2 Core-Shell Nanospheroid and Nanorod
by Dilishati Wumaier, Paerhatijiang Tuersun, Shuyuan Li, Yixuan Li, Meng Wang and Dibo Xu
Nanomaterials 2024, 14(4), 325; https://doi.org/10.3390/nano14040325 - 7 Feb 2024
Viewed by 806
Abstract
For photothermal therapy of cancer, it is necessary to find Ag @TiO2 core-shell nanoparticles that can freely tune the resonance wavelength within the near-infrared biological window. In this paper, the finite element method and the size-dependent refractive index of metal nanoparticles were [...] Read more.
For photothermal therapy of cancer, it is necessary to find Ag @TiO2 core-shell nanoparticles that can freely tune the resonance wavelength within the near-infrared biological window. In this paper, the finite element method and the size-dependent refractive index of metal nanoparticles were used to theoretically investigate the effects of the core material, core length, core aspect ratio, shell thickness, refractive index of the surrounding medium, and the particle orientation on the light absorption properties of Ag@TiO2 core-shell nanospheroid and nanorod. The calculations show that the position and intensity of the light absorption resonance peaks can be freely tuned within the first and second biological windows by changing the above-mentioned parameters. Two laser wavelengths commonly used in photothermal therapy, 808 nm (first biological window) and 1064 nm (second biological window), were selected to optimize the core length and aspect ratio of Ag@TiO2 core-shell nanospheroid and nanorod. It was found that the optimized Ag@TiO2 core-shell nanospheroid has a stronger light absorption capacity at the laser wavelengths of 808 nm and 1064 nm. The optimized Ag@TiO2 core-shell nanoparticles can be used as ideal therapeutic agents in photothermal therapy. Full article
(This article belongs to the Special Issue Modeling, Simulation and Optimization of Nanomaterials)
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12 pages, 1721 KiB  
Article
Spontaneous Vibrations and Stochastic Resonance of Short Oligomeric Springs
by Alexey M. Astakhov, Vladislav S. Petrovskii, Maria A. Frolkina, Anastasia A. Markina, Alexander D. Muratov, Alexander F. Valov and Vladik A. Avetisov
Nanomaterials 2024, 14(1), 41; https://doi.org/10.3390/nano14010041 - 22 Dec 2023
Viewed by 508
Abstract
There is growing interest in molecular structures that exhibit dynamics similar to bistable mechanical systems. These structures have the potential to be used as two-state operating units for various functional purposes. Particularly intriguing are the bistable systems that display spontaneous vibrations and stochastic [...] Read more.
There is growing interest in molecular structures that exhibit dynamics similar to bistable mechanical systems. These structures have the potential to be used as two-state operating units for various functional purposes. Particularly intriguing are the bistable systems that display spontaneous vibrations and stochastic resonance. Previously, via molecular dynamics simulations, it was discovered that short pyridine–furan springs in water, when subjected to stretching with power loads, exhibit the bistable dynamics of a Duffing oscillator. In this study, we extend these simulations to include short pyridine–pyrrole and pyridine–furan springs in a hydrophobic solvent. Our findings demonstrate that these systems also display the bistable dynamics, accompanied by spontaneous vibrations and stochastic resonance activated by thermal noise. Full article
(This article belongs to the Special Issue Modeling, Simulation and Optimization of Nanomaterials)
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16 pages, 4844 KiB  
Article
Dimerization Effects and Negative Strain Energy in Silicon Monosulfide Nanotubes
by Tomás Alonso-Lanza, Faustino Aguilera-Granja and Andrés Ayuela
Nanomaterials 2023, 13(23), 3033; https://doi.org/10.3390/nano13233033 - 27 Nov 2023
Viewed by 764
Abstract
We report on the construction and characterization of silicon monosulfide nanotubes that were obtained by rolling up two-dimensional materials isoelectronic to phosphorene in the recently discovered layered Pmma and β phases. We relaxed and studied the nanotube structures using computational methods within density [...] Read more.
We report on the construction and characterization of silicon monosulfide nanotubes that were obtained by rolling up two-dimensional materials isoelectronic to phosphorene in the recently discovered layered Pmma and β phases. We relaxed and studied the nanotube structures using computational methods within density functional theory (DFT). We found that the nanotubes with a thick Pmma layer remain stable at room temperature, and their electronic properties depend on their diameters. Small-diameter nanotubes display metallic character, while nanotubes with increasing diameter show semiconducting ground states due to the dimerization in the silicon–silicon distances that opens a gap, leading to interesting optical properties in the near-infrared region. Furthermore, we discovered β SiS monolayer nanotubes having negative strain energies, similar to the well-known imogolite inorganic nanotubes. The combined thermal stability, compelling optical properties, and diverse applications of these silicon monosulfide nanotubes underscore the demand for novel synthesis methods to fully explore their potential in various fields. Full article
(This article belongs to the Special Issue Modeling, Simulation and Optimization of Nanomaterials)
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