Special Issue "Molecular Dynamics in Nanomaterials and Nanofluids"

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Physics".

Deadline for manuscript submissions: closed (15 October 2019).

Special Issue Editor

Dr. Vasilis N. Burganos
E-Mail Website
Guest Editor
Institute of Chemical Engineering Sciences, Foundation for Research and Technology-Hellas (FORTH/ICE-HT), Stadiou Str., Platani P.O.Box 1414 GR-26504 Patras, Hellas, Greece
Interests: nanomaterials; porous materials; nanofluids; low-dimensional materials; composite/mixed matrix membranes; flow, mass and thermal transport processes; sorption; atomistic simulations; DSMC simulations; lattice-Boltzmann

Special Issue Information

Dear Colleagues,

In recent years, atomistic computational approaches have emerged as vital tools to enable advances in materials by designing a priori new or improved materials, as well as finding novel or optimized properties in different classes of materials. New candidate structures can be designed and screened through simulations, ahead or even instead of costly and time-consuming experimental synthesis and characterization techniques. The performance of several modern types of materials, like nanofluids, nanopore structures, nanofillers, and low-dimensional nanomaterials, is controlled by phenomena at the nanoscale that can be elucidated by molecular dynamics simulations. Depending on the application or on the peculiarities of the internal structure geometry and topology, molecular dynamics can be further developed or combined, within a more general framework of simulations, with temperature-programming or simulated annealing, Lattice-Bolzmann, Direct Simulation Monte Carlo, kinetic Monte Carlo, meshless methods, or studies of the dynamics of nanoparticles from the view of Lagrangian description. These techniques are notable examples of computational tools for the effective simulation of several transport or surface interaction phenomena, including mass and heat transport, sorption, flow associated with a range of applications, including separation and purification processes, energy storage, energy conversion, improved cooling performance, etc.

It is my pleasure to invite colleagues to submit original research papers or short communications on recent developments in molecular dynamics and numerical techniques within the general field of nanoscale simulations that can help elucidate important properties of nanomaterials or nanoparticle suspensions and predict their behavior in modern application environments.

Dr. Vasilis N. Burganos
Guest Editor

Manuscript Submission Information

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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 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
  • 2D layered nanomaterials
  • 1D nanomaterials
  • Nanopores
  • Nanofluids
  • Nanocomposites
  • Membranes

Published Papers (6 papers)

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Research

Open AccessArticle
Effect of Water on the Dynamic Tensile Mechanical Properties of Calcium Silicate Hydrate: Based on Molecular Dynamics Simulation
Materials 2019, 12(17), 2837; https://doi.org/10.3390/ma12172837 - 03 Sep 2019
Abstract
To study the effect of water on the dynamic mechanical properties of calcium silicate hydrate (C–S–H) at the atomic scale, the molecular dynamics simulations were performed in uniaxial tension with different strain rates for C–S–H with a degree of saturation from 0% to [...] Read more.
To study the effect of water on the dynamic mechanical properties of calcium silicate hydrate (C–S–H) at the atomic scale, the molecular dynamics simulations were performed in uniaxial tension with different strain rates for C–S–H with a degree of saturation from 0% to 100%. Our calculations demonstrate that the dynamic tensile mechanical properties of C–S–H decrease with increasing water content and increase with increasing strain rates. With an increase in the degree of saturation, the strain rate sensitivity of C–S–H tends to increase. According to Morse potential function, the tensile stress-strain relationship curves of C–S–H are decomposed and fitted, and the dynamic tensile constitutive relationship of C–S–H considering the effect of water content is proposed. This reveals the strain rate effect of the cementitious materials with different water content from molecular insights, and the dynamic constitutive relationship obtained in this paper is necessary to the modelling of cementitious materials at the meso-scale. Full article
(This article belongs to the Special Issue Molecular Dynamics in Nanomaterials and Nanofluids)
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Open AccessArticle
Molecular Dynamics Simulations of Atomic Diffusion during the Al–Cu Ultrasonic Welding Process
Materials 2019, 12(14), 2306; https://doi.org/10.3390/ma12142306 - 19 Jul 2019
Abstract
Ultrasonic welding (UW) is an important joining technique in the electrical industry. Molecular dynamic simulation has been shown to possess several advantages for revealing the evolution of the atomic-scale structure and the interpretation of diffusion mechanisms at the microscopic level. However, voids associated [...] Read more.
Ultrasonic welding (UW) is an important joining technique in the electrical industry. Molecular dynamic simulation has been shown to possess several advantages for revealing the evolution of the atomic-scale structure and the interpretation of diffusion mechanisms at the microscopic level. However, voids associated with the understanding of microstructure evolution in the weld zone and dynamic processes that occur during ultrasonically welded materials still exist, and no UW studies at the atomic scale have so far been reported. In this study, molecular dynamic simulations of UW between Al and Cu were performed to investigate the diffusion behaviors of Al and Cu atoms. The results confirmed the occurrence of asymmetrical diffusion at the Al/Cu interface during UW. Meanwhile, recovery was noticed in the disordered Al blocks at low temperature. The thickness of the diffusion layer increased with the welding time. For relatively long welding times (1 ns), the concentrations of Al and Cu revealed the appearance of phase transitions. In addition, the diffusion during UW was identified as a dynamic and unsteady process. The diffusion coefficient was much larger than that underwent during the steady diffusion process despite the low interfacial temperature (below 375 K), which was mainly attributed to shear plastic deformation at the interface. Full article
(This article belongs to the Special Issue Molecular Dynamics in Nanomaterials and Nanofluids)
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Open AccessArticle
The Effect and Associate Mechanism of Nano SiO2 Particles on the Diffusion Behavior of Water in Insulating Oil
Materials 2018, 11(12), 2373; https://doi.org/10.3390/ma11122373 - 26 Nov 2018
Cited by 3
Abstract
Moisture has a significant effect on the internal insulation performance of transformers, and is closely related to the breakdown voltage of transformer insulating oil. In the present work, we studied the effect of nano-SiO2 particles on the diffusion of water in insulating [...] Read more.
Moisture has a significant effect on the internal insulation performance of transformers, and is closely related to the breakdown voltage of transformer insulating oil. In the present work, we studied the effect of nano-SiO2 particles on the diffusion of water in insulating naphthenic mineral oil using molecular dynamics simulation. Six models were established, three of which contained nano-SiO2 particles together with water concentration of 1 wt.%, 2 wt.%, or 3 wt.%. For each model variations in free volume, mean square displacement, and interaction energy were assessed. The addition of nano SiO2 particles was found to reduce the free volume fraction of the model and as well as the free motion of water molecules in the oil. These particles also increased the interaction between the oil and water molecules, indicating that insulating oil containing nano-particles has a greater binding effect on water. The diffusion coefficient of water in oil containing nano-SiO2 particles was reduced, such that water molecules were less likely to diffuse. The results also show that these particles adsorb water molecules in the oil and to reduce diffusion. Consequently, the addition nano-scale SiO2 particles could potentially improve the breakdown voltage of the insulating oil. Full article
(This article belongs to the Special Issue Molecular Dynamics in Nanomaterials and Nanofluids)
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Open AccessArticle
Phase Transformation, Twinning, and Detwinning of NiTi Shape-Memory Alloy Subject to a Shock Wave Based on Molecular-Dynamics Simulation
Materials 2018, 11(11), 2334; https://doi.org/10.3390/ma11112334 - 21 Nov 2018
Cited by 4
Abstract
Martensitic transformation, reverse martensitic transformation, twinning, and detwinning of equiatomic nickel–titanium shape-memory alloy (NiTi SMA) under the action of a shock wave are studied using a molecular-dynamics simulation. In the loading process of a shock wave, B2 austenite is transformed into B19′ martensite, [...] Read more.
Martensitic transformation, reverse martensitic transformation, twinning, and detwinning of equiatomic nickel–titanium shape-memory alloy (NiTi SMA) under the action of a shock wave are studied using a molecular-dynamics simulation. In the loading process of a shock wave, B2 austenite is transformed into B19′ martensite, whereas in the unloading process of the shock wave, B19′ martensite is transformed into B2 austenite. With repeated loading and unloading of the shock wave, martensitic transformation occurs along with twinning, but reverse martensitic transformation appears along with detwinning. The mechanisms for the twinning and detwinning of NiTi SMA subjected to a shock wave are revealed in order to lay the theoretical foundation to investigate the shape-memory effect and superelasticity. Full article
(This article belongs to the Special Issue Molecular Dynamics in Nanomaterials and Nanofluids)
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Open AccessArticle
Influence of Polymethylsilsesquioxane Content to the Thermal Stability of Meta-Aramid Fiber Insulation Paper
Materials 2018, 11(11), 2317; https://doi.org/10.3390/ma11112317 - 19 Nov 2018
Cited by 2
Abstract
Polymethylsilsesquioxane (PMSQ) nanoparticles with mass percentages of 0, 2.5, 5.0, 7.2, 9.4 wt %, respectively, were constructed by molecular dynamics methods in this paper. Composite molecular models were established using PMSQ and MPIA (poly-metaphenylene isophthalamide) fiber. The influence of different PMSQ contents on [...] Read more.
Polymethylsilsesquioxane (PMSQ) nanoparticles with mass percentages of 0, 2.5, 5.0, 7.2, 9.4 wt %, respectively, were constructed by molecular dynamics methods in this paper. Composite molecular models were established using PMSQ and MPIA (poly-metaphenylene isophthalamide) fiber. The influence of different PMSQ contents on the thermal stability of meta-aramid insulation paper was analyzed from the parameters of mechanical property, interaction energy, and mean square displacement. The results showed that the trend of mechanical properties decreased with the increase of PMSQ content. When the PMSQ content was 2.5 wt %, the mechanical properties of the composited model were the best, which was about 24% higher than that of the unmodified model. From an intermolecular bonding and nonbonding point of view, the energy parameters of composite model with the 2.5 wt % content was better than those of the composite model with other contents. Therefore, it is considered that MPIA can interact better with the 2.5 wt % content PMSQ composite model. When the PMSQ content is 2.5 wt %, the overall chain movement in the composite model is slower than that of the unmodified model, which can effectively inhibit the diffusion movement of the MPIA chain. In general, the thermal stability of composite molecular models MPIA and PMSQ (2.5 wt %) was better improved. Full article
(This article belongs to the Special Issue Molecular Dynamics in Nanomaterials and Nanofluids)
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Open AccessArticle
Atomistic Investigation on Diffusion Welding between Stainless Steel and Pure Ni Based on Molecular Dynamics Simulation
Materials 2018, 11(10), 1957; https://doi.org/10.3390/ma11101957 - 12 Oct 2018
Cited by 2
Abstract
Based on molecular dynamics (MD) simulation, the behaviors and mechanisms of diffusion welding between 304 stainless steel (304 SS) and pure Ni were investigated in the present study. The results show that surface roughness has a significant influence on the diffusion behaviors of [...] Read more.
Based on molecular dynamics (MD) simulation, the behaviors and mechanisms of diffusion welding between 304 stainless steel (304 SS) and pure Ni were investigated in the present study. The results show that surface roughness has a significant influence on the diffusion behaviors of atoms during diffusion welding between two different materials, and it is suggested that the rough surface should be set on the pure Ni rather than the 304 SS during the diffusion welding between them. Temperature plays an important role in the interface diffusion. With the increase of temperature, the number of atoms diffusing into the opposite side increases and the diffusion distances increase as well. As a consequence, the diffusion welding should be performed at a suitably elevated temperature. The influence of vertical pressure on the diffusion bonding between the two materials includes two aspects. One is to increase the contact area via deforming the asperities or grooves at the interface, which provides more opportunities for the diffusion between the two materials. The other is to reduce the mobility of atoms within a lattice. As a consequence, the pressure effect is smaller than temperature effect during diffusion welding between 304 SS and pure Ni. Full article
(This article belongs to the Special Issue Molecular Dynamics in Nanomaterials and Nanofluids)
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