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Nanomaterials
Special Issues
Mathematical and Computational Modeling for Nanohybrids
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Special Issue "Mathematical and Computational Modeling for Nanohybrids"

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

Deadline for manuscript submissions: closed (31 May 2023) | Viewed by 2731

Special Issue Editor

Dr. Qing Peng

grade E-Mail Website
Guest Editor
Physics Department, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia
Interests: multiscale modeling (algorithm and applications); nonlinear mechanics of nanomaterials and low-dimensional (2D) materials; radiation damage, mechanics of nuclear materials; mechanics of energetic materials; ferroelectrics
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The Special Issue, entitled “Mathematical and Computational Modeling for Nanohybrids ”, welcomes the numerical research of nanohybrids by means of computation, numerical analyses, modeling, and the interplay of modeling and computational mathematics. Nanohybrids are materials with organic and inorganic components that are linked together at the nanometer scale. All numerical investigations are encouraged, including first-principles calculations, molecular dynamics simulations, Monte Carlo simulations, tight-banding, phase fields, finite element methods, multiscale modeling, and other mathematical and computational models. This Special Issue will especially focus on the studies of various properties (structural, mechanical, electrical, thermal, optical, acoustic, chemical, etc.) of nanohybrids for diverse applications in energy, catalysis, electronics, optoelectronics, advanced functionals, and so on. Advanced algorithms and methods for nanohybrids from all disciplines are also desirable.

Dr. Qing Peng
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 2600 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

  • computational modeling
  • nanohybrids
  • molecular dynamics
  • structure and properties
  • nanocomposites

Published Papers (4 papers)

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Article
Atomistic Insights on Surface Quality Control via Annealing Process in AlGaN Thin Film Growth
by
Qing Peng
,
Zhiwei Ma
,
Shixian Cai
,
Shuai Zhao
,
Xiaojia Chen
and
Qiang Cao
Nanomaterials 2023, 13(8), 1382; https://doi.org/10.3390/nano13081382 - 16 Apr 2023
Viewed by 529
Abstract
Aluminum gallium nitride (AlGaN) is a nanohybrid semiconductor material with a wide bandgap, high electron mobility, and high thermal stability for various applications including high-power electronics and deep ultraviolet light-emitting diodes. The quality of thin films greatly affects their performance in applications in [...] Read more.
Aluminum gallium nitride (AlGaN) is a nanohybrid semiconductor material with a wide bandgap, high electron mobility, and high thermal stability for various applications including high-power electronics and deep ultraviolet light-emitting diodes. The quality of thin films greatly affects their performance in applications in electronics and optoelectronics, whereas optimizing the growth conditions for high quality is a great challenge. Herein, we have investigated the process parameters for the growth of AlGaN thin films via molecular dynamics simulations. The effects of annealing temperature, the heating and cooling rate, the number of annealing rounds, and high temperature relaxation on the quality of AlGaN thin films have been examined for two annealing modes: constant temperature annealing and laser thermal annealing. Our results reveal that for the mode of constant temperature annealing, the optimum annealing temperature is much higher than the growth temperature in annealing at the picosecond time scale. The lower heating and cooling rates and multiple-round annealing contribute to the increase in the crystallization of the films. For the mode of laser thermal annealing, similar effects have been observed, except that the bonding process is earlier than the potential energy reduction. The optimum AlGaN thin film is achieved at a thermal annealing temperature of 4600 K and six rounds of annealing. Our atomistic investigation provides atomistic insights and fundamental understanding of the annealing process, which could be beneficial for the growth of AlGaN thin films and their broad applications. Full article
(This article belongs to the Special Issue Mathematical and Computational Modeling for Nanohybrids)
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Article
An Analytical Model for Hysteretic Pressure-Sensitive Permeability of Nanoporous Media
by
Gang Lei
,
Qinzhuo Liao
,
Weiqing Chen
,
Chunhua Lu
and
Xianmin Zhou
Nanomaterials 2022, 12(23), 4234; https://doi.org/10.3390/nano12234234 - 28 Nov 2022
Viewed by 478
Abstract
Hysteretic pressure-sensitive permeability of nanohybrids composed of substantial nanopores is critical to characterizing fluid flow through nanoporous media. Due to the nanoscale effect (gas slippage), complex and heterogeneous pore structures of nanoporous media, the essential controls on permeability hysteresis of nanohybrids are not [...] Read more.
Hysteretic pressure-sensitive permeability of nanohybrids composed of substantial nanopores is critical to characterizing fluid flow through nanoporous media. Due to the nanoscale effect (gas slippage), complex and heterogeneous pore structures of nanoporous media, the essential controls on permeability hysteresis of nanohybrids are not determined. In this study, a hysteretic pressure sensitive permeability model for nitrogen flow through dry nanoporous media is proposed. The derived model takes into account the nanoscale effect and pore deformation due to effective stress. The model is validated by comparing it with the experimental data. The results show that the calculated permeability and porosity are consistent with the measured results with the maximum relative error of 6.08% and 0.5%, respectively. Moreover, the hysteretic pressure-sensitive permeability of nanohybrids is related to effective stress, gas slippage, pore microstructure parameters, grain quadrilateral angle, and the loss rate of grain quadrilateral angle. The nanoscale effect is crucial to the permeability of nanoporous media. In addition, as impacted by the comprehensive impact of multiple relevant influential parameters, permeability during the pressure unloading process is not a monotonous function but presents complicated shapes. The proposed model can explain, quantify, and predict the permeability hysteresis effect of nanoporous media reasonably well. Full article
(This article belongs to the Special Issue Mathematical and Computational Modeling for Nanohybrids)
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Article
Friction and Wear in Nanoscratching of Single Crystals: Effect of Adhesion and Plasticity
by
Jianqiao Hu
and
Qinglei Zeng
Nanomaterials 2022, 12(23), 4191; https://doi.org/10.3390/nano12234191 - 25 Nov 2022
Viewed by 669
Abstract
Friction and wear are two main tribological behaviors that are quite different for contact surfaces of distinct properties. Conventional studies generally focus on a specific material (e.g., copper or iron) such that the tribological result is not applicable to the other contact systems. [...] Read more.
Friction and wear are two main tribological behaviors that are quite different for contact surfaces of distinct properties. Conventional studies generally focus on a specific material (e.g., copper or iron) such that the tribological result is not applicable to the other contact systems. In this paper, using a group of virtual materials characterized by coarse-grained potentials, we studied the effect of interfacial adhesion and material plasticity on friction and wear by scratching a rigid tip over an atomic smooth surface. Due to the combined effects of adhesion and plasticity on the nanoscratch process, the following findings are revealed: (1) For shallow contact where interfacial adhesion dominates friction, both friction coefficient and wear rate increase as the adhesion increases to a critical value. For deep contact where plasticity prevails, the variation of friction coefficient and wear rate is limited as the adhesion varies. (2) For weak and strong interfacial adhesions, the friction coefficient exhibits different dependence on the scratch depth, whereas the wear rate becomes higher as the scratch depth increases. (3) As the material hardness increases, both the friction coefficient and wear rate decrease in shallow and deep contacts. Full article
(This article belongs to the Special Issue Mathematical and Computational Modeling for Nanohybrids)
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Article
Phase-Field Simulation on the Effect of Second-Phase Particles on Abnormal Growth of Goss Grains in Fe-3%Si Steels
by
Mingtao Wang
,
Yongkai Xu
,
Jinlong Hu
,
Feng Fang
,
Jianfeng Jin
,
Tao Jia
and
Qing Peng
Nanomaterials 2022, 12(23), 4148; https://doi.org/10.3390/nano12234148 - 23 Nov 2022
Cited by 1 | Viewed by 560
Abstract
A phase-field model was revised to study the abnormal growth of Goss grains during the annealing process in Fe-3%Si steels, in which the interaction between the second-phase particles and Goss grain boundaries (GBs) was considered. The results indicate that the abnormal growth of [...] Read more.
A phase-field model was revised to study the abnormal growth of Goss grains during the annealing process in Fe-3%Si steels, in which the interaction between the second-phase particles and Goss grain boundaries (GBs) was considered. The results indicate that the abnormal growth of Goss grains occurs due to the different dissolvability of the particles at Goss GBs compared with the other GBs. Moreover, the degree of abnormal growth increases first and then decreases with an increasing particle content. Meanwhile, the size advantage of Goss grain can further promote the degree of abnormal growth. Two types of island grains were found according to the simulated results, which is consistent with the experimental observations. A proper GB dissolvability of particles is the key factor for the formation of isolated island grains, and a higher local particle density at GBs is the main reason for the appearance of serial island grains. These findings can provide guidance for the desired texture control in silicon steels. Full article
(This article belongs to the Special Issue Mathematical and Computational Modeling for Nanohybrids)
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