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Nanomaterials
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Theoretical Calculation Study of Nanomaterials: 2nd Edition
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Theoretical Calculation Study of Nanomaterials: 2nd Edition

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

Deadline for manuscript submissions: 13 June 2025 | Viewed by 4919

Special Issue Editor

Dr. Yuhua Duan

E-Mail Website
Guest Editor
National Energy Technology Laboratory, United States Department of Energy, 626 Cochrans Mill Road, Pittsburgh, PA 15236, USA
Interests: theoretical modeling of solid materials for gas separation technologies; studying energetic materials for novel batteries, fuel cells, and harsh environmental sensors; multiscale simulations of energy systems; quantum information science for energy applications
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue of Nanomaterials focuses on the theoretical calculations of nanomaterials’ properties and applications.

With the innovation of high-performance computers, it has now become possible for theoretical calculations to handle large systems with hundreds of atoms, which has paved the way in exploring the properties of nanomaterials for many applications. Generally, nanomaterials can be defined as materials possessing, at minimum, one external dimension measuring 1–100 nm, which means that the particle size of at least half of the particles in the number size distribution must measure 100 nm or below. Such a size range of nanoparticles could contain atoms from less than 100 to several thousands. However, without further approximation (e.g., tight binding), the current first-principles approach still cannot calculate the 100 nm size of nanoparticles, partly due to N3 scaling and the end of Moore’s law. Therefore, developing new first-principles-based theoretical methods is needed to fully simulate nanomaterials. Recently, ab initio molecular dynamics and machine learning (ML)- and artificial intelligence (AI)-related techniques have been widely employed to bridge the gap between accessible DFT scales and the nanoscale. On the other hand, the use of nanomaterials already spans across various industries, from healthcare and cosmetics to environmental preservation and air purification. Hence, theoretical calculations can be a useful tool to find new applications for nanomaterials.

We are pleased to invite you to submit your recent work to this Special Issue of Nanomaterials.

This Special Issue aims to offer a timely and authoritative opportunity to present recent progress in theoretical calculations of nanomaterials and their applications. In this Special Issue, theoretical original research articles and reviews are welcome. Research areas may include (but are not limited to) the following:

  • Calculating properties of nanomaterials, such as nanoparticles, coatings, and thin films, inorganic/organic hybrids and composites (i.e., MOFs), membranes, nano-alloys, quantum dots, self-assemblies, graphene, nanotubes, etc.;
  • Theoretical design/optimization of new organic, inorganic, and hybrid nanomaterials;
  • New theoretical methods for/approaches to nanomaterials;
  • Use of ML/AI to bridge the gap between accessible DFT scales and the nanoscale;
  • Characterization of mesoscopic properties;
  • Modeling of mesoscopic properties and effects;
  • Theoretical simulations of any applications of new nanomaterials or new applications of nanomaterials;
  • Carbon nanotubes.

We look forward to receiving your contributions.

Dr. Yuhua Duan
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 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

  • theoretical calculations
  • first-principles calculations
  • tight binding
  • ab initio molecular dynamics
  • nanomaterials and nanotechnology
  • mesoscopic effects
  • nanowires
  • nanoparticles and nanoclusters
  • nanomaterial applications
  • machine learning and artificial intelligence

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Related Special Issue

Published Papers (6 papers)

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Research

10 pages, 3337 KiB  
Article
First-Principles Study on Strain-Induced Modulation of Electronic Properties in Indium Phosphide
by Libin Yan, Zhongcun Chen, Yurong Bai, Wenbo Liu, Huan He and Chaohui He
Nanomaterials 2024, 14(21), 1756; https://doi.org/10.3390/nano14211756 - 31 Oct 2024
Viewed by 638
Abstract
Indium phosphide (InP) is widely utilized in the fields of electronics and photovoltaics due to its high electron mobility and high photoelectric conversion efficiency. Strain engineering has been extensively employed in semiconductor devices to adjust physical properties and enhance material performance. In the [...] Read more.
Indium phosphide (InP) is widely utilized in the fields of electronics and photovoltaics due to its high electron mobility and high photoelectric conversion efficiency. Strain engineering has been extensively employed in semiconductor devices to adjust physical properties and enhance material performance. In the present work, the band structure and electronic effective mass of InP under different strains are investigated by ab initio calculations. The results show that InP consistently exhibits a direct bandgap under different strains. Both uniaxial strain and biaxial tensile strain exhibit linear effects on the change in bandgap values. However, the bandgap of InP is significantly influenced by uniaxial compressive strain and biaxial tensile strain, respectively. The study of the InP bandgap under different hydrostatic pressures reveals that InP becomes metallic when the pressure is less than −7 GPa. Furthermore, strain also leads to changes in effective mass and the anisotropy of electron mobility. The studies of electronic properties under different strain types are of great significance for broadening the application of InP devices. Full article
(This article belongs to the Special Issue Theoretical Calculation Study of Nanomaterials: 2nd Edition)
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13 pages, 4595 KiB  
Article
Molecular Dynamic Simulation of Primary Damage with Electronic Stopping in Indium Phosphide
by Yurong Bai, Wenlong Liao, Zhongcun Chen, Wei Li, Wenbo Liu, Huan He and Chaohui He
Nanomaterials 2024, 14(21), 1738; https://doi.org/10.3390/nano14211738 - 30 Oct 2024
Viewed by 475
Abstract
Indium phosphide (InP) is an excellent material used in space electronic devices due to its direct band gap, high electron mobility, and high radiation resistance. Displacement damage in InP, such as vacancies, interstitials, and clusters, induced by cosmic particles can lead to the [...] Read more.
Indium phosphide (InP) is an excellent material used in space electronic devices due to its direct band gap, high electron mobility, and high radiation resistance. Displacement damage in InP, such as vacancies, interstitials, and clusters, induced by cosmic particles can lead to the serious degradation of InP devices. In this work, the analytical bond order potential of InP is modified with the short-range repulsive potential, and the hybrid potential is verified for its reliability to simulate the atomic cascade collisions. By using molecular dynamics simulations with the modified potential, the primary damage defects evolution of InP caused by 1–10 keV primary knock-on atoms (PKAs) are studied. The effects of electronic energy loss are also considered in our research. The results show that the addition of electronic stopping loss reduces the number of point defects and weakens the damage regions. The reduction rates of point defects caused by electronic energy loss at the stable state are 32.2% and 27.4% for 10 keV In-PKA and P-PKA, respectively. In addition, the effects of electronic energy loss can lead to an extreme decline in the number of medium clusters, cause large clusters to vanish, and make the small clusters dominant damage products in InP. These findings are helpful to explain the radiation-induced damage mechanism of InP and expand the application of InP devices. Full article
(This article belongs to the Special Issue Theoretical Calculation Study of Nanomaterials: 2nd Edition)
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12 pages, 11316 KiB  
Article
Toughening Mechanism in Nanotwinned Boron Carbide: A Molecular Dynamics Study
by Hongchi Zhang, Yesheng Zhong, Xiaoliang Ma, Lin Yang, Xiaodong He and Liping Shi
Nanomaterials 2024, 14(18), 1493; https://doi.org/10.3390/nano14181493 - 14 Sep 2024
Viewed by 729
Abstract
Boron carbide ceramics are potentially ideal candidates for lightweight bulletproof armor, but their use is currently limited by their low fracture toughness. Recent experimental results have shown that sintered samples with high twin densities exhibit high fracture toughness, but the toughening mechanism and [...] Read more.
Boron carbide ceramics are potentially ideal candidates for lightweight bulletproof armor, but their use is currently limited by their low fracture toughness. Recent experimental results have shown that sintered samples with high twin densities exhibit high fracture toughness, but the toughening mechanism and associated crack propagation process of nanotwinned boron carbide at the atomic scale remain a mystery. Reported here are molecular dynamics simulations with a reactive force field potential to investigate how nanoscale twins affect the fracture toughness of boron carbide ceramics. The results show that the strength disparity on either side of a twin boundary is the fundamental reason for the toughening effect; the twin boundary impedes crack propagation only when the crack moves to a region of higher fracture strength. The fracture toughness of nanotwinned boron carbide is greatly affected by the angle between the twin boundary and the prefabricated crack. At an angle of 120°, the twin boundary provides the maximum toughening effect, enhancing the toughness by 32.72%. Moreover, phase boundaries—another common structure in boron carbide ceramics—have no toughening effect. This study provides new insights into the design of boron carbide ceramics with high fracture toughness. Full article
(This article belongs to the Special Issue Theoretical Calculation Study of Nanomaterials: 2nd Edition)
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15 pages, 3868 KiB  
Article
Enhanced Carrier Transport Performance of Monolayer Hafnium Disulphide by Strain Engineering
by Yun-Fang Chung and Shu-Tong Chang
Nanomaterials 2024, 14(17), 1420; https://doi.org/10.3390/nano14171420 - 30 Aug 2024
Cited by 1 | Viewed by 549
Abstract
For semiconducting two-dimensional transition metal dichalcogenides (TMDs), the carrier transport properties of the material are affected by strain engineering. In this study, we investigate the carrier mobility of monolayer hafnium disulphide (HfS2) under different biaxial strains by first-principles calculations combined with [...] Read more.
For semiconducting two-dimensional transition metal dichalcogenides (TMDs), the carrier transport properties of the material are affected by strain engineering. In this study, we investigate the carrier mobility of monolayer hafnium disulphide (HfS2) under different biaxial strains by first-principles calculations combined with the Kubo–Greenwood mobility approach and the compact band model. The decrease/increase in the effective mass of the conduction band (CB) of monolayer HfS2 caused by biaxial tensile/compressive strain is the major reason for the enhancement/degradation of its electron mobility. The lower hole effective mass of the valence bands (VB) in monolayer HfS2 under biaxial compressive strain improves its hole transport performance compared to that under biaxial tensile strain. In summary, biaxial compressive strain causes a decrease in both the effective mass and phonon scattering rate of monolayer HfS2, resulting in an increase in its carrier mobility. Under the biaxial compressive strain reaches 4%, the electron mobility enhancement ratio of the CB of monolayer HfS2 is ~90%. For the VB of monolayer HfS2, the maximum hole mobility enhancement ratio appears to be ~13% at a biaxial compressive strain of 4%. Our results indicate that the carrier transport performance of monolayer HfS2 can be greatly improved by strain engineering. Full article
(This article belongs to the Special Issue Theoretical Calculation Study of Nanomaterials: 2nd Edition)
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11 pages, 1818 KiB  
Article
How Well Can Quantum Embedding Method Predict the Reaction Profiles for Hydrogenation of Small Li Clusters?
by Dominic Alfonso, Benjamin Avramidis, Hari P. Paudel and Yuhua Duan
Nanomaterials 2024, 14(15), 1267; https://doi.org/10.3390/nano14151267 - 29 Jul 2024
Viewed by 1127
Abstract
Quantum computing leverages the principles of quantum mechanics in novel ways to tackle complex chemistry problems that cannot be accurately addressed using traditional quantum chemistry methods. However, the high computational cost and available number of physical qubits with high fidelity limit its application [...] Read more.
Quantum computing leverages the principles of quantum mechanics in novel ways to tackle complex chemistry problems that cannot be accurately addressed using traditional quantum chemistry methods. However, the high computational cost and available number of physical qubits with high fidelity limit its application to small chemical systems. This work employed a quantum-classical framework which features a quantum active space-embedding approach to perform simulations of chemical reactions that require up to 14 qubits. This framework was applied to prototypical example metal hydrogenation reactions: the coupling between hydrogen and Li2, Li3, and Li4 clusters. Particular attention was paid to the computation of barriers and reaction energies. The predicted reaction profiles compare well with advanced classical quantum chemistry methods, demonstrating the potential of the quantum embedding algorithm to map out reaction profiles of realistic gas-phase chemical reactions to ascertain qualitative energetic trends. Additionally, the predicted potential energy curves provide a benchmark to compare against both current and future quantum embedding approaches. Full article
(This article belongs to the Special Issue Theoretical Calculation Study of Nanomaterials: 2nd Edition)
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23 pages, 11300 KiB  
Article
Vibration Analysis of Porous Cu-Si Microcantilever Beams in Fluids Based on Modified Couple Stress Theory
by Jize Jiang, Feixiang Tang, Siyu He, Fang Dong and Sheng Liu
Nanomaterials 2024, 14(13), 1144; https://doi.org/10.3390/nano14131144 - 3 Jul 2024
Viewed by 908
Abstract
The vibrations in functionally graded porous Cu-Si microcantilever beams are investigated based on physical neutral plane theory, modified coupled stress theory, and scale distribution theory (MCST&SDT). Porous microcantilever beams define four pore distributions. Considering the physical neutral plane theory, the material properties of [...] Read more.
The vibrations in functionally graded porous Cu-Si microcantilever beams are investigated based on physical neutral plane theory, modified coupled stress theory, and scale distribution theory (MCST&SDT). Porous microcantilever beams define four pore distributions. Considering the physical neutral plane theory, the material properties of the beams are computed through four different power-law distributions. The material properties of microcantilever beams are corrected by scale effects based on modified coupled stress theory. Considering the fluid driving force, the amplitude-frequency response spectra and resonant frequencies of the porous microcantilever beam in three different fluids are obtained based on the Euler–Bernoulli beam theory. The quality factors of porous microcantilever beams in three different fluids are derived by estimating the equation. The computational analysis shows that the presence of pores in microcantilever beams leads to a decrease in Young’s modulus. Different pore distributions affect the material properties to different degrees. The gain effect of the scale effect is weakened, but the one-dimensional temperature field and amplitude-frequency response spectra show an increasing trend. The quality factor is decreased by porosity, and the degree of influence of porosity increases as the beam thickness increases. The gradient factor n has a greater effect on the resonant frequency. The effect of porosity on the resonant frequency is negatively correlated when the gradient factor is small (n<1) but positively correlated when the gradient factor is large (n>1). Full article
(This article belongs to the Special Issue Theoretical Calculation Study of Nanomaterials: 2nd Edition)
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