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

Deadline for manuscript submissions: 31 March 2025 | Viewed by 11182

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Special Issue Editors

Dr. Luis Alberto Ruiz Pestana

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Guest Editor

Civil and Architectural Engineering, University of Miami, Coral Gables, FL 33124, USA
Interests: multiscale modeling and simulation of materials

Dr. Wenjie Xia

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Guest Editor

Department of Aerospace Engineering, Iowa State University, Ames, IA 50011, USA
Interests: multiscale modeling and simulation of materials

Dr. Zhaoxu Meng

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Guest Editor

School of Mechanical and Automotive Engineering, Clemson University, Clemson, SC 29631, USA
Interests: multiscale modeling and simulation of materials
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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.

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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

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Published Papers (10 papers)

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Research

18 pages, 2697 KiB

Open AccessArticle

Non-Adiabatic Excited-State Time-Dependent GW (TDGW) Molecular Dynamics Simulation of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule

by Aaditya Manjanath, Ryoji Sahara, Yoshiyuki Kawazoe and Kaoru Ohno

Nanomaterials 2024, 14(22), 1775; https://doi.org/10.3390/nano14221775 - 5 Nov 2024

Viewed by 601

Abstract

Methane photolysis is a very important initiation reaction from the perspective of hydrogen production for alternative energy applications. In our recent work, we demonstrated using our recently developed novel method, non-adiabatic excited-state time-dependent

G W

(TD

G W

) molecular dynamics (MD), how [...] Read more.

G W

(TD

G W

) molecular dynamics (MD), how the decomposition reaction of methane into a methyl radical and a hydrogen atom was captured accurately via the time-tracing of all quasiparticle levels. However, this process requires a large amount of photoabsorption energy (PAE ∼

10.2

eV). Moreover, only one hydrogen atom is produced via a single photon absorption. Transition metal atoms can be used as agents for photochemical reactions, to reduce this optical gap and facilitate an easier pathway for hydrogen production. Here, we explore the photolysis of methane in the presence of a Ni atom by employing TD

G W

-MD. We show two possibilities for hydrogen-atom ejection with respect to the location of the Ni atom, towards the Ni side or away from it. We demonstrate that only the H ejection away from the Ni side facilitates the formation of a hydrogen molecule with the quasiparticle level corresponding to it having an energy close to the negative ionization potential of an isolated H₂ molecule. This is achieved at a PAE of 8.4 eV which is lower compared to that of pristine methane. The results obtained in this work are an encouraging step towards transition metal-mediated hydrogen production via photolysis of hydrocarbons. Full article

(This article belongs to the Special Issue Modeling, Simulation and Optimization of Nanomaterials)

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13 pages, 1770 KiB

Open AccessArticle

Optimization of Crystal Structures in Polylithionite Concentrate: A Molecular Dynamics Approach to Lithium Extraction Efficiency

by María Guadalupe Quezada-Aldaco, Efren Delgado, David Enrique Zazueta-Álvarez, Víctor Jesús Martínez-Gómez, Hiram Medrano-Roldán, Perla Guadalupe Vázquez-Ortega, Felipe Samuel Hernández-Rodarte and Damián Reyes-Jáquez

Nanomaterials 2024, 14(21), 1713; https://doi.org/10.3390/nano14211713 - 27 Oct 2024

Viewed by 910

Abstract

Molecular dynamics (MD) techniques offer significant potential for optimizing mineral extraction processes by simulating economically or physically restrictive conditions at the laboratory level. Lithium, a crucial metal in the electromobility era, exemplifies the need for ongoing re-evaluation of extraction techniques. This research aims to simulate the crystal structures of mineral species present in a polylithionite mineral concentrate [KLi₂Al(Si₄O₁₀)(F,OH)₂] using crystallographic data obtained from X-ray diffraction analysis. This study focuses on optimizing these structures, validating them through density comparisons, and determining the interaction parameter between the identified phases and lithium oxide (Li₂O). The X-ray diffraction analysis revealed five predominant mineral phases: quartz (SiO₂), calcite [Ca(CO₃)], pyrite (FeS₂), cassiterite (SiO₂), and a compound Pb₆O₂(BO₃)₂SO₄. Structural data, including lattice parameters, space groups, and atomic coordinates, were used to construct the crystal structures with Materials Studio 8.0, employing the Crystal Builder module. Optimization was performed using the Forcite module with the Smart optimization algorithm and the Universal force field. The interaction parameter (χ) indicated an affinity between lithium oxide and pyrite, as well as between calcite and quartz. Full article

(This article belongs to the Special Issue Modeling, Simulation and Optimization of Nanomaterials)

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13 pages, 8642 KiB

Open AccessArticle

Analysis and Optimization of Light Absorption and Scattering Properties of Metal Nanocages

by Enhao Shao, Paerhatijiang Tuersun, Dilishati Wumaier, Shuyuan Li and Aibibula Abudula

Nanomaterials 2024, 14(19), 1603; https://doi.org/10.3390/nano14191603 - 4 Oct 2024

Viewed by 952

Abstract

Metal nanocages exhibit localized surface plasmon resonance that strongly absorbs and scatters light at specific wavelengths, making them potentially valuable for photothermal therapy and biological imaging applications. However, investigations on metal nanocages are still confined to high-cost and small-scale synthesis. The comprehensive analysis of optical properties and optimal size parameters of metal nanocages is rarely reported. This paper simulates the effects of materials (Ag, Au, and Cu), size parameters, refractive index of the surrounding medium, and orientation on the light absorption and scattering characteristics of the nanocages using the finite-element method and the size-dependent refractive-index model for metal nanoparticles. The results show that the Ag nanocages have excellent light absorption and scattering characteristics and respond significantly to the size parameters, while the refractive index and orientation of the surrounding medium have less effect on them. The Au nanocages also possess superior light absorption properties at specific incident wavelengths. This study also identified the optimized sizes of three metal nanocages at incident light wavelengths commonly used in biomedicine; it was also found that, under deep therapy conditions, Ag nanocages in particular exhibit the highest volume absorption and scattering coefficients of 0.708 nm⁻¹ and 0.583 nm⁻¹, respectively. These findings offer theoretical insights into preparing target nanocage particles for applications in photothermal therapy and biological imaging. Full article

(This article belongs to the Special Issue Modeling, Simulation and Optimization of Nanomaterials)

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12 pages, 12674 KiB

Open AccessArticle

A First Principles Study of Lithium Adsorption in Nanoporous Graphene

by Liudmyla Barabanova and Alper Buldum

Nanomaterials 2024, 14(18), 1528; https://doi.org/10.3390/nano14181528 - 20 Sep 2024

Viewed by 718

Abstract

Recently, nanoporous graphene has attracted great interest in the scientific community. It possesses nano-sized holes; thus, it has a highly accessible surface area for lithium adsorption for energy storage applications. Defective graphene has been extensively studied. However, the lithium adsorption mechanism of nanoporous graphene is not clearly understood yet. Here, we present theoretical investigations on the lithium-ion adsorption mechanism in nanoporous graphene. We perform ab initio electronic structure calculations based on density functional theory. Lithium adsorption in a graphene nanopore is studied and adsorption sites are determined. We also study different lithium-ion distributions in graphene nanopores to determine the best lithium–nanoporous graphene structures for lithium-ion batteries. We show that lithium ions can be adsorbed in a graphene nanopore, even in a single layer of graphene. It is also shown that adding more nanopores to multilayer nanoporous graphene can result in higher Li storage capacity for new-generation lithium-ion batteries. Full article

(This article belongs to the Special Issue Modeling, Simulation and Optimization of Nanomaterials)

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16 pages, 5730 KiB

Open AccessArticle

Stability and Spin Waves of Skyrmion Tubes in Curved FeGe Nanowires

by Miguel-Angel Garrido-Tamayo, Eduardo Saavedra, Carlos Saji, Ulises Guevara, Laura M. Pérez, Liliana Pedraja-Rejas, Pablo Díaz and David Laroze

Nanomaterials 2024, 14(18), 1468; https://doi.org/10.3390/nano14181468 - 10 Sep 2024

Viewed by 705

Abstract

In this work, we investigate the influence of curvature on the dynamic susceptibility in FeGe nanowires, both curved and straight, hosting a skyrmionic tube texture under the action of an external bias field, using micromagnetic simulations. Our results demonstrate that both the resonance frequencies and the number of resonant peaks are highly dependent on the curvature of the system. To further understand the nature of the spin wave modes, we analyze the spatial distributions of the resonant mode amplitudes and phases, describing the differences among resonance modes observed. The ability to control the dynamic properties and frequencies of these nanostructures underscores their potential application in frequency-selective magnetic devices. Full article

(This article belongs to the Special Issue Modeling, Simulation and Optimization of Nanomaterials)

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13 pages, 2517 KiB

Open AccessArticle

Optimizing P3HT/PCBM-Based Organic Photodetector Performance: Insights from SCAPS 1D Simulation Studies

by Ahmet Sait Alali, Murat Oduncuoglu and Farid Touati

Nanomaterials 2024, 14(13), 1146; https://doi.org/10.3390/nano14131146 - 4 Jul 2024

Viewed by 1791

Abstract

Organic electronics have great potential due to their flexible structure, high performance, and their ability to build effective and low-cost photodetectors. We investigated the parameters of the P3HT and PCBM layers for device performance and optimization. SCAPS-1D simulations were employed to optimize the thicknesses of the P3HT and PCBM layers, investigate the effects of shallow doping in the P3HT layer, and assess the influence of the back contact electrode’s work function on device performance. Furthermore, this study explored the impact of interface defect layer density on the characteristics of the device. Through systematic analyses, the optimal parameters for enhancing device responsivity were identified. The findings indicate that a P3HT layer thickness of 1200 nm, a PCBM layer thickness of 20 nm, and a back contact electrode with a work function of 4.9 eV achieve the highest responsivity. Notably, at a bias of −0.5 V, the responsivity exceeds 0.4 A/W within the wavelength range of 450 nm to 630 nm. These optimized parameters underscore the significant potential of the developed device as an organic photodetector, particularly for visible light detection. Full article

(This article belongs to the Special Issue Modeling, Simulation and Optimization of Nanomaterials)

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13 pages, 3817 KiB

Open AccessArticle

The Effect of Surface Oxygen Coverage on the Oxygen Evolution Reaction over a CoFeNiCr High-Entropy Alloy

by Geng Yuan and Luis Ruiz Pestana

Nanomaterials 2024, 14(12), 1058; https://doi.org/10.3390/nano14121058 - 19 Jun 2024

Viewed by 1228

Abstract

Developing cost-effective and highly active electrocatalysts for the oxygen evolution reaction (OER) is crucial for advancing sustainable energy applications. High-entropy alloys (HEAs) made from earth-abundant transition metals, thanks to their remarkable stability and electrocatalytic performance, provide a promising alternative to expensive electrocatalysts typically derived from noble metals. While pristine HEA surfaces have been theoretically investigated, and the effect of oxygen coverage on conventional metal electrocatalysts has been examined, the impact of surface oxygen coverage on the electrocatalytic performance of HEAs remains poorly understood. To bridge this gap, we employ density functional theory (DFT) calculations to reconstruct the free energy diagram of OER intermediates on CoFeNiCr HEA surfaces with varying oxygen coverages, evaluating their impact on the rate-limiting step and theoretical overpotential. Our findings reveal that increased oxygen coverage weakens the adsorption of HO* and O*, but not HOO*. As a result, the theoretical overpotential for the OER decreases with higher oxygen coverage, and the rate-limiting step shifts from the third oxidation step (HOO* formation) at low coverage to the first oxidation step (HO* formation) at higher coverage. Full article

(This article belongs to the Special Issue Modeling, Simulation and Optimization of Nanomaterials)

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14 pages, 20088 KiB

Open AccessArticle

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

Cited by 1 | Viewed by 1464

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 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

Open AccessArticle

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

Cited by 1 | Viewed by 859

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 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

Open AccessArticle

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 1117

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.

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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