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 (10 January 2024) | Viewed by 8524

Special Issue 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
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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

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Keywords

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

Published Papers (7 papers)

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Research

17 pages, 12313 KiB  
Article
Thermoelectric Properties of Mg3(Bi,Sb)2 under Finite Temperatures and Pressures: A First-Principles Study
by Qing Peng, Xinjie Ma, Xiaoyu Yang, Xiaoze Yuan and Xiao-Jia Chen
Nanomaterials 2024, 14(1), 84; https://doi.org/10.3390/nano14010084 - 28 Dec 2023
Viewed by 800
Abstract
Mg3Bi2−vSbv (0 ≤ v ≤ 2) is a class of promising thermoelectric materials that have a high thermoelectric performance around room temperatures, whereas their thermoelectric properties under pressures and temperatures are still illusive. In this study, we examined [...] Read more.
Mg3Bi2−vSbv (0 ≤ v ≤ 2) is a class of promising thermoelectric materials that have a high thermoelectric performance around room temperatures, whereas their thermoelectric properties under pressures and temperatures are still illusive. In this study, we examined the influence of pressure, temperature, and carrier concentration on the thermoelectric properties of Mg3Bi2−vSbv using first-principle calculations accompanied with Boltzmann transport equations method. There is a decrease in the lattice thermal conductivity of Mg3Sb2 (i.e., v = 2) with increasing pressure. For a general Mg3Bi2−vSbv system, power factors are more effectively improved by n-type doping where electrons are the primary carriers over holes in n-type doping, and can be further enhanced by applied pressure. The figure of merit (zT) exhibits a positive correlation with temperature. A high zT value of 1.53 can be achieved by synergistically tuning the temperature, pressure, and carrier concentration in Mg3Sb2. This study offers valuable insights into the tailoring and optimization of the thermoelectric properties of Mg3Bi2−vSbv. Full article
(This article belongs to the Special Issue Mathematical and Computational Modeling for Nanohybrids)
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15 pages, 4131 KiB  
Article
Deformation Mechanism of Aluminum, Copper, and Gold in Nanoimprint Lithography Using Molecular Dynamics Simulation
by Abhaysinh Gaikwad, Michael Olowe and Salil Desai
Nanomaterials 2023, 13(24), 3104; https://doi.org/10.3390/nano13243104 - 08 Dec 2023
Cited by 1 | Viewed by 927
Abstract
Material deformation during nanoimprinting of aluminum (Al), copper (Cu), and gold (Au) was explored through molecular dynamics simulations. A comparative understanding of the deformation behavior of three substrate materials important for design and high-resolution pattern transfer was highlighted. In this study, we analyzed [...] Read more.
Material deformation during nanoimprinting of aluminum (Al), copper (Cu), and gold (Au) was explored through molecular dynamics simulations. A comparative understanding of the deformation behavior of three substrate materials important for design and high-resolution pattern transfer was highlighted. In this study, we analyzed three metrics, including von Mises stresses, lattice deformation, and spring-back for the chosen materials. Of the three materials, the highest average von Mises stress of 7.80 MPa was recorded for copper, while the lowest value of 4.68 MPa was computed for the gold substrate. Relatively higher von Mises stress was observed for all three materials during the mold penetration stages; however, there was a significant reduction during the mold relaxation and retrieval stages. The Polyhedral Template Matching (PTM) method was adopted for studying the lattice dislocation of the materials. Predominantly Body-Centered Cubic (BCC) structures were observed during the deformation process and the materials regained more than 50% of their original Face-Centered Cubic (FCC) structures after mold retrieval. Gold had the lowest vertical spring-back at 6.54%, whereas aluminum had the highest average spring-back at 24.5%. Of the three materials, aluminum had the lowest imprint quality due to its irregular imprint geometry and low indentation depth after the NIL process. The findings of this research lay a foundation for the design and manufacture of Nanoimprint Lithography (NIL) molds for different applications while ensuring that the replicated structures meet the desired specifications and quality standards. Full article
(This article belongs to the Special Issue Mathematical and Computational Modeling for Nanohybrids)
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13 pages, 9854 KiB  
Article
Enhancing the Mechanical Stability of 2D Fullerene with a Graphene Substrate and Encapsulation
by Taotao Yu, Jianyu Li, Mingjun Han, Yinghe Zhang, Haipeng Li, Qing Peng and Ho-Kin Tang
Nanomaterials 2023, 13(13), 1936; https://doi.org/10.3390/nano13131936 - 25 Jun 2023
Cited by 1 | Viewed by 1353
Abstract
Recent advancements have led to the synthesis of novel monolayer 2D carbon structures, namely quasi-hexagonal-phase fullerene (qHPC60) and quasi-tetragonal-phase fullerene (qTPC60). Particularly, qHPC60 exhibits a promising medium band gap of approximately 1.6 eV, making it an attractive candidate [...] Read more.
Recent advancements have led to the synthesis of novel monolayer 2D carbon structures, namely quasi-hexagonal-phase fullerene (qHPC60) and quasi-tetragonal-phase fullerene (qTPC60). Particularly, qHPC60 exhibits a promising medium band gap of approximately 1.6 eV, making it an attractive candidate for semiconductor devices. In this study, we conducted comprehensive molecular dynamics simulations to investigate the mechanical stability of 2D fullerene when placed on a graphene substrate and encapsulated within it. Graphene, renowned for its exceptional tensile strength, was chosen as the substrate and encapsulation material. We compared the mechanical behaviors of qHPC60 and qTPC60, examined the influence of cracks on their mechanical properties, and analyzed the internal stress experienced during and after fracture. Our findings reveal that the mechanical reliability of 2D fullerene can be significantly improved by encapsulating it with graphene, particularly strengthening the cracked regions. The estimated elastic modulus increased from 191.6 (qHPC60) and 134.7 GPa (qTPC60) to 531.4 and 504.1 GPa, respectively. Moreover, we observed that defects on the C60 layer had a negligible impact on the deterioration of the mechanical properties. This research provides valuable insights into enhancing the mechanical properties of 2D fullerene through graphene substrates or encapsulation, thereby holding promising implications for future applications. Full article
(This article belongs to the Special Issue Mathematical and Computational Modeling for Nanohybrids)
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13 pages, 2491 KiB  
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
Cited by 1 | Viewed by 1291
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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24 pages, 10129 KiB  
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 968
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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13 pages, 2996 KiB  
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
Cited by 3 | Viewed by 1306
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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20 pages, 10061 KiB  
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 3 | Viewed by 997
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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