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Nanomaterials
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Theoretical and Computational Studies of Nanocrystals
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Theoretical and Computational Studies of Nanocrystals

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

Deadline for manuscript submissions: 12 September 2025 | Viewed by 1380

Special Issue Editor

Dr. Xiaohua Yu

E-Mail Website
Guest Editor
Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China
Interests: nanothermodynamics; molecular dynamics; density functional theory; machine learning; electrocatalytic materials
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The size effect holds prominent significance for comprehending and dissecting various attributes of nanomaterials and possesses immense value for the research and design of high-performance novel materials. As early as 2001, the thermodynamicist Hill advocated that thermodynamics at the nanoscale should be actively and extensively explored as it can offer novel development opportunities for the traditional thermodynamic theory. Against this backdrop, scientists have conducted many experiments and theoretical studies using diverse methods and attained numerous affirmative outcomes. This Special Issue of "Nanomaterials" is intrigued by the following areas:

  1. Research related to theoretical models. Owing to the computing capacity of the current computer systems, the number of atoms in first-principles and molecular dynamics simulation calculations is relatively limited, while the continuum theory provides possibilities for studying materials at this scale.
  2. New algorithms at the nanoscale. There are scarce accurate computing tools at the nanoscale, which poses challenges to the analysis of the laws and the design of materials at the micro-nano scale. The vigorous development of large-scale computing tools is highly beneficial.
  3. Theory-algorithm-verification studies. Combining theory-experiment, algorithm-experiment, and theory-algorithm-experiment can better expound the intrinsic laws of materials and support material design.
  4. Reviews on the theory and calculation of nanomaterials, including the current situation and research progress, are also of positive significance for the research in the theory and calculation of nanomaterials. This Special Issue invites contributions from experts to provide a comprehensive perspective on the theory, calculation, and application of nanomaterials.

Dr. Xiaohua Yu
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 2400 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

  • size effect
  • nanothermodynamic
  • theories computational
  • computing method
  • research progress

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Published Papers (2 papers)

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Research

16 pages, 697 KiB  
Article
Convex Regular Polychora Nanocrystals with Dipole–Dipole Interactions
by Orion Ciftja, Josep Batle and Mohamed Ahmed Hafez
Nanomaterials 2025, 15(10), 771; https://doi.org/10.3390/nano15100771 - 21 May 2025
Abstract
Structures composed of classical dipoles in higher-dimensional space present a unique opportunity to venture beyond the conventional paradigm of few-body or cluster physics. In this work, we consider the six convex regular polychora that exist in an Euclidean four-dimensional space as a theoretical [...] Read more.
Structures composed of classical dipoles in higher-dimensional space present a unique opportunity to venture beyond the conventional paradigm of few-body or cluster physics. In this work, we consider the six convex regular polychora that exist in an Euclidean four-dimensional space as a theoretical benchmark for hte investigation of dipolar systems in higher dimensions. The structures under consideration represent the four-dimensional counterparts of the well-known Platonic solids in three-dimensions. A dipole is placed in each vertex of the structure and is allowed to interact with the rest of the system via the usual dipole–dipole interaction generalized to the higher dimension. We use numerical tools to minimize the total interaction energy of the systems and observe that all six structures represent dipole clusters with a zero net dipole moment. The minimum energy is achieved for dipoles arranging themselves with orientations whose angles are commensurate or irrational fractions of the number π. Full article
(This article belongs to the Special Issue Theoretical and Computational Studies of Nanocrystals)
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17 pages, 4982 KiB  
Article
Deciphering Surface-Localized Structure of Nanodiamonds
by Li Ma, Zhijie He, Keyuan Chen, Hanqing Li, Yongzhi Wu, Jueyi Ye, Hongying Hou, Ju Rong and Xiaohua Yu
Nanomaterials 2024, 14(24), 2024; https://doi.org/10.3390/nano14242024 - 16 Dec 2024
Viewed by 952
Abstract
Nanomaterials, heralded as the “new materials of the 21st century” for their remarkable physical and chemical properties and broad application potential, have attracted substantial attention in recent years. Among these materials, which challenge traditional physical boundaries, nanodiamonds (NDs) are widely applied across diverse [...] Read more.
Nanomaterials, heralded as the “new materials of the 21st century” for their remarkable physical and chemical properties and broad application potential, have attracted substantial attention in recent years. Among these materials, which challenge traditional physical boundaries, nanodiamonds (NDs) are widely applied across diverse industries due to their exceptional surface multifunctionality and chemical stability. Nevertheless, atomic-level manipulation of NDs presents considerable challenges, which require detailed structural analysis to thoroughly elucidate their properties. This study utilizes density functional theory (DFT), lattice dynamics, and molecular dynamics (MD) simulations to analyze the structural and property characteristics of NDs. Fine structural analysis reveals that, despite variations in particle size, surface layer thickness remains relatively constant at approximately 3 Å. DFT methods enable computation of the surface layer to capture subtle electronic characteristics, while the internal core is analyzed via MD. Further investigation into amorphous structure control indicates that ND surface amorphous structures with a packing coefficient above 0.38 are thermodynamically stable. This study offers a novel approach to nanomaterial control in practical applications by elucidating the core–shell interactions and surface structures of NDs. Full article
(This article belongs to the Special Issue Theoretical and Computational Studies of Nanocrystals)
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