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Applied Sciences
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Molecular Dynamics in Materials Science, Heat Conduction and Nanofluids
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Molecular Dynamics in Materials Science, Heat Conduction and Nanofluids

A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Nanotechnology and Applied Nanosciences".

Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 6738

Special Issue Editors

Dr. Ştefan Ţǎlu

E-Mail Website
Guest Editor
The Directorate of Research, Development and Innovation Management (DMCDI), The Technical University of Cluj-Napoca, Constantin Daicoviciu Street, no. 15, 400020 Cluj-Napoca, Cluj County, Romania
Interests: mechanical and tribological characterization of macro–micro–nanostructures; topographical and morphological characterization of three-dimensional surfaces at micro/nanoscale; experimental techniques for micro/nanomechanical and micro/nanotribological characterization; development of new mathematical tools in the investigation of 3D surface quality; theoretic and applied research in advanced materials science in engineering; fractal and multifractal geometry analysis and applications
Special Issues, Collections and Topics in MDPI journals
Dr. Mihai Ţălu

E-Mail Website
Guest Editor
Faculty of Mechanics, University of Craiova, Calea București Street, no. 107, 200512 Craiova, Dolj county, Romania
Interests: nanofluids; mechanical and tribological characterization of macro–micro–nanostructures; topographical and morphological characterization of three-dimensional surfaces at micro/nanoscale
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue is devoted to the application of the molecular dynamics (MD) method in materials science, heat conduction, and nanofluids. Molecular dynamics offers a modern and powerful computational method applied to the product design of optimized materials, heat conduction, and flow characteristic of nanofluids.  Material systems of industrial interest are highly heterogeneous and are characterized by a variety of defects, interfaces, and other microstructural features (due to the complexity of structural hierarchies on different scales), controlled by phenomena at the nanoscale that can be elucidated by molecular dynamics simulations. Additionally, MD simulations can be applied to explain the nature, heat conduction, mechanism, surface interaction phenomena, and characteristics of nanoparticle motions in lubrication and friction processes. MD can be developed or combined with various simulations (such as direct simulation Monte Carlo, kinetic Monte Carlo, meshless methods, etc.) for a range of applications.

In this Special Issue, we invite submissions exploring cutting-edge research and recent advances in the fields of materials science, heat conduction, and nanofluids. Both theoretical and experimental studies are welcome, as well as comprehensive reviews and survey papers.

Dr. Ştefan Ţǎlu
Dr. Mihai Ţălu
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. Applied Sciences 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

  • atomistic modeling
  • nanomaterials
  • nanofluids
  • nanocomposites

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Published Papers (2 papers)

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Research

10 pages, 327 KiB  
Article
Vibrational Model of Heat Conduction in a Fluid of Hard Spheres
by Sergey Khrapak
Appl. Sci. 2022, 12(15), 7939; https://doi.org/10.3390/app12157939 - 8 Aug 2022
Cited by 5 | Viewed by 1729
Abstract
Application of a vibrational model of heat transfer to a fluid made of hard spheres is discussed. The model was originally proposed to describe heat conduction in fluids with soft pairwise interactionsHere, it is shown that only minor modifications are required to apply [...] Read more.
Application of a vibrational model of heat transfer to a fluid made of hard spheres is discussed. The model was originally proposed to describe heat conduction in fluids with soft pairwise interactionsHere, it is shown that only minor modifications are required to apply the model in the opposite limit of hard sphere interactions. Good agreement with recent results from molecular dynamics simulation is documented in the moderately dense regime. Near the freezing point, however, the model overestimates the thermal conductivity coefficient (by ≃50%). The new approach is compared with other simple models for the thermal conductivity coefficients such as Bridgman’s expression and the Enskog formula. The value of the coefficient in the Bridgman’s expression, appropriate for the hard sphere fluid, is determined. A new expression for the dependence of the reduced thermal conductivity coefficient on the reduced excess entropy is proposed. The obtained results can be useful for rough estimates of the thermal conductivity coefficient of simple fluids with steep interactions when more accurate experimental results are not available. Full article
(This article belongs to the Special Issue Molecular Dynamics in Materials Science, Heat Conduction and Nanofluids)
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15 pages, 3769 KiB  
Article
Molecular Dynamics Study on the Crystallization Process of Cubic Cu–Au Alloy
by Tuan Tran Quoc, Van Cao Long, Ştefan Ţălu and Dung Nguyen Trong
Appl. Sci. 2022, 12(3), 946; https://doi.org/10.3390/app12030946 - 18 Jan 2022
Cited by 14 | Viewed by 3371
Abstract
In this study, molecular dynamics simulations have been used to study the influencing factors, such as the time of each heating step, temperature, and annealing time, on the structure and crystallization process of Cu–Au alloy. The results show that when the temperature increased, [...] Read more.
In this study, molecular dynamics simulations have been used to study the influencing factors, such as the time of each heating step, temperature, and annealing time, on the structure and crystallization process of Cu–Au alloy. The results show that when the temperature increased, the crystallization process decreased, and the structure gradually turns to the liquid state, and vice versa. When increasing the time of each heating step and the annealing time, the crystallization process increased, then increased the most at the glass temperature, Tg = 550 K. During the phase transition, link length (r), total energy (Etot), size (l), number of FCC, HCP, and Amor structural units have a significant change. The obtained results of Cu-Au alloy can serve as a basis for future experimental studies. Full article
(This article belongs to the Special Issue Molecular Dynamics in Materials Science, Heat Conduction and Nanofluids)
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