Special Issue "Simulation and Modeling 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: 15 September 2021.

Special Issue Editor

Dr. Vladimir S. Bystrov
E-Mail Website
Guest Editor
Institute of Mathematical Problems of Biology RAS—The Branch of Keldysh Institute of Applied Mathematics of Russian Academy of Sciences (IMPB RAS—Branch of KIAM RAS), 142290 Pushchino, Moscow Region, Russia
Interests: computational molecular modeling; molecular dynamics (MD) simulations; molecular mechanics, quantum-chemical calculations (ab initio, semi-empirical methods, density functional theory (DFT) methods, including, DFT with combined hybrid functionals); computational materials science and bionanomaterials; nanomaterials; surface; interface; self-assembly; amino acids and peptides; nanotubes; nanoparticles; polymers; piezoelectrics; pyroelectrics; ferroelectrics and bioferroelectrics; two-dimensional materials; carbons, graphene and graphene oxide; composite nanomaterials
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Special Issue Information

Dear Colleagues,

Fast progress in nanoscience is closely related to the development and application of computer methods in this field. The development of modern computer modeling and contemporary computational methods of simulation and structure and property calculations of nanomaterials leads to the inevitable development and rise of the works on computer simulation and modeling in investigations of many various types of new nanomaterials, which allows reducing the cost for their design and significantly increasing the efficiency of the creation of such new and very necessary nanomaterials, which is extremely important. At present, computational modeling and simulation have become the main leading approach when creating new materials with predefined properties. This approach allows us to select the optimal parameters for the nanomaterials themselves (and predict their physical properties, characteristics, and behavior under the different conditions) and determine the parameters for the technologies for their practical manufacture.

This new Special Issue focuses on computational detailed studies (simulation, modeling, and calculations) of the structures, main properties, and peculiarities of the various nanomaterials (nanocrystals, nanoparticles, nanolayers, nanofibers, nanotubes, etc.) based on various elements, including organic and biological components, such as amino acids and peptides, etc. For many practical applications in nanoelectronics, etc., such materials as ferroelectrics and ferromagnetics, having switching parameters (polarization, magnetization), are highly requested, and simulation of dynamics and kinetics of their switching are a very important task. Another important task for these studies is also computer modeling, as well as research on the composites of these nanostructures with polymeric ferroelectrics and various graphene-like 2-dimensional structures and their properties.

For this Special Issue, we seek computer modeling, molecular modeling, and numerical studies of nanomaterials carried out through various contemporary methods using molecular mechanics (MM), quantum chemical calculations (QM), including semi-empirical approaches, density functional theory (DFT), and molecular dynamics (MD), using multiprocessor clusters (with high-level software, such as VASP).

Dr. Vladimir S. Bystrov
Guest Editor

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 papers will be 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 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 2200 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

  • nanomaterials
  • nanotubes
  • nanoparticles
  • domains
  • polymers
  • piezoelectrics
  • pyroelectrics
  • ferromagnetics
  • ferroelectrics and bioferroelectrics
  • two-dimensional materials
  • carbons and graphene and graphene oxide
  • composite nanomaterials
  • surface
  • self-assembly
  • amino acids and peptides
  • modeling
  • molecular dynamics (MD)
  • molecular mechanics (MM)
  • quantum-chemical (QM) calculations (ab initio, semi-empirical methods, density functional theory (DFT))
  • machine learning and artificial networks
  • computational materials science

Published Papers (5 papers)

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Research

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Open AccessArticle
The Adsorption and Sensing Performances of Ir-modified MoS2 Monolayer toward SF6 Decomposition Products: A DFT Study
Nanomaterials 2021, 11(1), 100; https://doi.org/10.3390/nano11010100 - 04 Jan 2021
Viewed by 622
Abstract
In this paper, the Ir-modified MoS2 monolayer is suggested as a novel gas sensor alternative for detecting the characteristic decomposition products of SF6, including H2S, SO2, and SOF2. The corresponding adsorption properties and sensing [...] Read more.
In this paper, the Ir-modified MoS2 monolayer is suggested as a novel gas sensor alternative for detecting the characteristic decomposition products of SF6, including H2S, SO2, and SOF2. The corresponding adsorption properties and sensing behaviors were systematically studied using the density functional theory (DFT) method. The theoretical calculation indicates that Ir modification can enhance the surface activity and improve the conductivity of the intrinsic MoS2. The physical structure formation, the density of states (DOS), deformation charge density (DCD), molecular orbital theory analysis, and work function (WF) were used to reveal the gas adsorption and sensing mechanism. These analyses demonstrated that the Ir-modified MoS2 monolayer used as sensing material displays high sensitivity to the target gases, especially for H2S gas. The gas sensitivity order and the recovery time of the sensing material to decomposition products were reasonably predicted. This contribution indicates the theoretical possibility of developing Ir-modified MoS2 as a gas sensor to detect characteristic decomposition gases of SF6. Full article
(This article belongs to the Special Issue Simulation and Modeling of Nanomaterials)
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Open AccessArticle
Structures and Properties of the Self-Assembling Diphenylalanine Peptide Nanotubes Containing Water Molecules: Modeling and Data Analysis
Nanomaterials 2020, 10(10), 1999; https://doi.org/10.3390/nano10101999 - 10 Oct 2020
Cited by 1 | Viewed by 511
Abstract
The structures and properties of the diphenylalanine (FF) peptide nanotubes (PNTs), both L-chiral and D-chiral (L-FF and D-FF) and empty and filled with water/ice clusters, are presented and analyzed. DFT (VASP) and semi-empirical calculations (HyperChem) to study these structural and physical properties of [...] Read more.
The structures and properties of the diphenylalanine (FF) peptide nanotubes (PNTs), both L-chiral and D-chiral (L-FF and D-FF) and empty and filled with water/ice clusters, are presented and analyzed. DFT (VASP) and semi-empirical calculations (HyperChem) to study these structural and physical properties of PNTs (including ferroelectric) were used. The results obtained show that after optimization the dipole moment and polarization of both chiral type L-FF and D-FF PNT and embedded water/ice cluster are enhanced; the water/ice cluster acquire the helix-like structure similar as L-FF and D-FF PNT. Ferroelectric properties of tubular water/ice helix-like cluster, obtained after optimization inside L-FF and D-FF PNT, as well of the total L-FF and D-FF PNT with embedded water/ice cluster, are discussed. Full article
(This article belongs to the Special Issue Simulation and Modeling of Nanomaterials)
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Open AccessArticle
Tuning the Magnetic Moment of Small Late 3d-Transition-Metal Oxide Clusters by Selectively Mixing the Transition-Metal Constituents
Nanomaterials 2020, 10(9), 1814; https://doi.org/10.3390/nano10091814 - 11 Sep 2020
Viewed by 529
Abstract
Transition-metal oxide nanoparticles are relevant for many applications in different areas where their superparamagnetic behavior and low blocking temperature are required. However, they have low magnetic moments, which does not favor their being turned into active actuators. Here, we report a systematical study, [...] Read more.
Transition-metal oxide nanoparticles are relevant for many applications in different areas where their superparamagnetic behavior and low blocking temperature are required. However, they have low magnetic moments, which does not favor their being turned into active actuators. Here, we report a systematical study, within the framework of the density functional theory, of the possibility of promoting a high-spin state in small late-transition-metal oxide nanoparticles through alloying. We investigated all possible nanoalloys AnxBxOm (A, B = Fe, Co, Ni; n = 2, 3, 4; 0xn) with different oxidation rates, m, up to saturation. We found that the higher the concentration of Fe, the higher the absolute stability of the oxidized nanoalloy, while the higher the Ni content, the less prone to oxidation. We demonstrate that combining the stronger tendency of Co and Ni toward parallel couplings with the larger spin polarization of Fe is particularly beneficial for certain nanoalloys in order to achieve a high total magnetic moment, and its robustness against oxidation. In particular, at high oxidation rates we found that certain FeCo oxidized nanoalloys outperform both their pure counterparts, and that alloying even promotes the reentrance of magnetism in certain cases at a critical oxygen rate, close to saturation, at which the pure oxidized counterparts exhibit quenched magnetic moments. Full article
(This article belongs to the Special Issue Simulation and Modeling of Nanomaterials)
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Open AccessArticle
Off-Resonant Absorption Enhancement in Single Nanowires via Graded Dual-Shell Design
Nanomaterials 2020, 10(9), 1740; https://doi.org/10.3390/nano10091740 - 02 Sep 2020
Cited by 1 | Viewed by 678
Abstract
Single nanowires (NWs) are of great importance for optoelectronic applications, especially solar cells serving as powering nanoscale devices. However, weak off-resonant absorption can limit its light-harvesting capability. Here, we propose a single NW coated with the graded-index dual shells (DSNW). We demonstrate that, [...] Read more.
Single nanowires (NWs) are of great importance for optoelectronic applications, especially solar cells serving as powering nanoscale devices. However, weak off-resonant absorption can limit its light-harvesting capability. Here, we propose a single NW coated with the graded-index dual shells (DSNW). We demonstrate that, with appropriate thickness and refractive index of the inner shell, the DSNW exhibits significantly enhanced light trapping compared with the bare NW (BNW) and the NW only coated with the outer shell (OSNW) and the inner shell (ISNW), which can be attributed to the optimal off-resonant absorption mode profiles due to the improved coupling between the reemitted light of the transition modes of the leak mode resonances of the Si core and the nanofocusing light from the dual shells with the graded refractive index. We found that the light absorption can be engineered via tuning the thickness and the refractive index of the inner shell, the photocurrent density is significantly enhanced by 134% (56%, 12%) in comparison with that of the BNW (OSNW, ISNW). This work advances our understanding of how to improve off-resonant absorption by applying graded dual-shell design and provides a new choice for designing high-efficiency single NW photovoltaic devices. Full article
(This article belongs to the Special Issue Simulation and Modeling of Nanomaterials)
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Review

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Open AccessReview
Polarization Switching in 2D Nanoscale Ferroelectrics: Computer Simulation and Experimental Data Analysis
Nanomaterials 2020, 10(9), 1841; https://doi.org/10.3390/nano10091841 - 15 Sep 2020
Viewed by 607
Abstract
The polarization switching kinetics of nanosized ferroelectric crystals and the transition between homogeneous and domain switching in nanoscale ferroelectric films are considered. Homogeneous switching according to the Ginzburg-Landau-Devonshire (LGD) theory is possible only in two-dimensional (2D) ferroelectrics. The main condition for the applicability [...] Read more.
The polarization switching kinetics of nanosized ferroelectric crystals and the transition between homogeneous and domain switching in nanoscale ferroelectric films are considered. Homogeneous switching according to the Ginzburg-Landau-Devonshire (LGD) theory is possible only in two-dimensional (2D) ferroelectrics. The main condition for the applicability of the LGD theory in such systems is its homogeneity along the polarization switching direction. A review is given of the experimental results for two-dimensional (2D) films of a ferroelectric polymer, nanosized barium titanate nanofilms, and hafnium oxide-based films. For ultrathin 2D ferroelectric polymer films, the results are confirmed by first-principle calculations. Fitting of the transition region from homogeneous to domain switching by sigmoidal Boltzmann functions was carried out. Boltzmann function fitting data enabled us to correctly estimate the region sizes of the homogeneous switching in which the LGD theory is valid. These sizes contain several lattice constants or monolayers of a nanosized ferroelectrics. Full article
(This article belongs to the Special Issue Simulation and Modeling of Nanomaterials)
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