Special Issue "Computational Modeling and Simulation for Nanomaterials, Nanotechnology, and Nanoscience"

A special issue of Nanomaterials (ISSN 2079-4991).

Deadline for manuscript submissions: 10 January 2020.

Special Issue Editors

Prof. Walter Lacarbonara
E-Mail Website
Guest Editor
Department of Structural Engineering, Sapienza University of Rome, Rome, Italy
Interests: nonlinear dynamics and stability; nonlinear dynamics for design; experimental nonlinear dynamics; carbon nanotube composites; smart materials and devices; nonlinear vibration absorbers; nonlinear system identification
Prof. Giovanni Formica
E-Mail Website
Guest Editor
Department of Architecture, University of “Roma Tre”, Rome, Italy
Interests: nonlinear dynamics and stability; carbon nanotube composites; multi-scale, computational mechanics and multiphysics; non-standard Finite Element formulation and implementation; advanced numerical solvers for nonlinear problems; meta-heuristic algorithms for optimization

Special Issue Information

Dear Colleagues,

Nanoscience and nanotechnology emerged in the last decades at the forefront of a wide array of research fields, due to the highly challenging and surprising properties of nanomaterials and nanosystems. These properties allow nanomaterials in different forms (0D, 1D, 2D, 3D) and phases or nanosystems to be utilised in a wealth of applications, ranging from biomedical to industrial engineering. Moreover, these materials often become themselves an interdisciplinary bridge between different scientific and technological domains.

When accounting for the effects of various phenomena occurring at the nanoscale, models and simulations together tend to reveal unsolved issues while enabling formidable advances that push forward the rich spectrum of technologies based on nanostructured materials. Moreover, it is clear that, for such materials, theoretical formulations and numerical solvers, dealing with mesoscopic or macroscopic descriptions, are necessary tools to enhance experiments and practical investigations.

This Special Issue aims to gather the rich variety of recent research breakthroughs in the perspective described above, and it aims to cover recent advances in the study of phenomena, the manipulation of materials at different scales, the design and characterization of nanoapplications, all enabled by computational modeling and simulation of nanomaterials.

Prof. Walter Lacarbonara
Prof. Giovanni Formica
Guest Editors

Manuscript Submission Information

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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 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 1600 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

  • physical nanomaterial models for experimental design and characterization
  • mesoscopic/macroscopic formulations
  • multi-scale computational approaches
  • coupled, multi-physics problems
  • carbon nanotube nanocomposites

Published Papers (4 papers)

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Research

Open AccessArticle
Endohedral Fullerene [email protected]28 Adsorbed on Au(111) Surface as a High-Efficiency Spin Filter: A Theoretical Study
Nanomaterials 2019, 9(8), 1068; https://doi.org/10.3390/nano9081068 - 25 Jul 2019
Abstract
We present a theoretical study on the adsorption and spin transport properties of magnetic [email protected]28 using Ab initio calculations based on spin density functional theory and non-equilibrium Green’s function techniques. [email protected]28 tends to adsorb on the bridge sites in the manner [...] Read more.
We present a theoretical study on the adsorption and spin transport properties of magnetic [email protected]28 using Ab initio calculations based on spin density functional theory and non-equilibrium Green’s function techniques. [email protected]28 tends to adsorb on the bridge sites in the manner of C–C bonds, and the spin-resolved transmission spectra of [email protected]28 molecular junctions exhibit robust transport spin polarization (TSP). Under small bias voltage, the transport properties of [email protected]28 are mainly determined by the spin-down channel and exhibit a large spin polarization. When compressing the right electrode, the TSP is decreased, but high spin filter efficiency (SFE) is still maintained. These theoretical results indicate that [email protected]28 with a large magnetic moment has potential applications in molecular spintronics. Full article
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Open AccessArticle
A New Model to Predict Optimum Conditions for Growth of 2D Materials on a Substrate
Nanomaterials 2019, 9(7), 978; https://doi.org/10.3390/nano9070978 - 05 Jul 2019
Abstract
Deposition of atoms or molecules on a solid surface is a flexible way to prepare various novel two-dimensional materials if the growth conditions, such as suitable surface and optimum temperature, could be predicted theoretically. However, prediction challenges modern theory of material design because [...] Read more.
Deposition of atoms or molecules on a solid surface is a flexible way to prepare various novel two-dimensional materials if the growth conditions, such as suitable surface and optimum temperature, could be predicted theoretically. However, prediction challenges modern theory of material design because the free energy criteria can hardly be applied to this issue due to the long-standing problem in statistical physics of the calculations of the free energy. Herein, we present an approach to the problem by the demonstrations of graphene and γ-graphyne on the surface of copper crystal, as well as silicene on a silver substrate. Compared with previous state-of-the-art algorithms for calculations of the free energy, our approach is capable of achieving computational precisions at least 10-times higher, which was confirmed by molecular dynamics simulations, and working at least four orders of magnitude faster, which enables us to obtain free energy based on ab initio calculations of the interaction potential instead of the empirical one. The approach was applied to predict the optimum conditions for silicene growth on different surfaces of solid silver based on density functional theory, and the results are in good agreement with previous experimental observations. Full article
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Open AccessArticle
Small-Angle Scattering from Weakly Correlated Nanoscale Mass Fractal Aggregates
Nanomaterials 2019, 9(4), 648; https://doi.org/10.3390/nano9040648 - 22 Apr 2019
Abstract
Formation of fractal aggregates is generally an undesired effect which may lead to end products with worse properties as compared to those of the individual components, especially in nanocomposite materials. Although several methods exist to overcome this issue, such as inclusion of additives, [...] Read more.
Formation of fractal aggregates is generally an undesired effect which may lead to end products with worse properties as compared to those of the individual components, especially in nanocomposite materials. Although several methods exist to overcome this issue, such as inclusion of additives, irradiation grafting or sonication, their effectiveness relies on a detailed knowledge of the structural properties of the aggregates. Here, small-angle scattering (SAS) technique is used and a theoretical model based on a unified Guinier–Porod approach with weak correlations is developed for investigating the structural properties of nanoscale fractal aggregates. It is shown how one can extract information concerning the correlation length/degree between aggregates, their fractal dimension and the overall size. These parameters can be used for development of various types of novel nanomaterials with pre-determined properties and functions. Full article
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Open AccessArticle
Opto-thermally Excited Fabry-Perot Resonance Frequency Behaviors of Clamped Circular Graphene Membrane
Nanomaterials 2019, 9(4), 563; https://doi.org/10.3390/nano9040563 - 07 Apr 2019
Abstract
An opto-thermally excited optical fiber Fabry-Perot (F-P) resonant probe with suspended clamped circular graphene diaphragm is presented in this paper. Then, the dependence of resonance frequency behaviors of graphene diaphragm upon opto-mechanical factors including membrane properties, laser excitation parameters and film boundary conditions [...] Read more.
An opto-thermally excited optical fiber Fabry-Perot (F-P) resonant probe with suspended clamped circular graphene diaphragm is presented in this paper. Then, the dependence of resonance frequency behaviors of graphene diaphragm upon opto-mechanical factors including membrane properties, laser excitation parameters and film boundary conditions are investigated via COMSOL Multiphysics simulation. The results show that the radius and thickness of membrane will linearly affect the optical fiber light-induced temperature distribution, thus resulting in rapidly decreasing resonance frequency changes with the radius-to-thickness ratio. Moreover, the prestress can be regulated in the range of 108 Pa to 109 Pa by altering the environmental temperature with a scale factor of 14.2 MPa/K. It is important to note that the availability of F-P resonant probe with a defective clamped circular graphene membrane can be improved notably by fabricating the defected circular membrane to a double-end clamped beam, which gives a broader perspective to characterize the resonance performance of opto-thermally excited F-P resonators. Full article
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