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Molecular Dynamics Simulations in Nanocomposites
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Molecular Dynamics Simulations in Nanocomposites

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

Deadline for manuscript submissions: closed (10 August 2022) | Viewed by 8265

Special Issue Editor

Dr. Sasan Nouranian

E-Mail Website
Guest Editor
Department of Chemical Engineering, University of Mississippi, University, MS, USA
Interests: nanocomposites; polymers; mechanical properties; interfacial science and engineering; molecular dynamics simulation; materials in extreme environments; confinement phenomena; graphene
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Polymer–, metal–, and ceramic–matrix nanocomposites have shaped the landscape of novel advanced engineering materials today. With the advent of nanomaterials, new task-specific composites have emerged that exhibit multifunctionality at new levels with tunability of properties surpassing what was possible before. Nanocomposites have found applications in biological, aerospace, automotive, defense, drug delivery, and other wide-ranging systems. It is now possible to create functionally graded, stimuli-responsive, and other smart materials using traditional or recently developed nanocomposite fabrication methods, such as direct mixing, solution mixing, melt-mixing, in situ polymerization, layer-by-layer assembly, etc. The promise of nanocomposites hinges upon the possibility of manipulating matter at nanoscale. Significant research has been focused on unraveling the mechanisms associated with material behavior at this scale. It is a known fact in the engineering of advanced materials that the key to a successful design and deployment of task-specific materials is to decode their processing–structure–property–performance relationships. There are phenomena at the nanoscale that directly drive material response to external stimuli. In nanocomposites, interfacial, interphase, and confinement phenomena often arise due to molecular-level interactions between the material constituents. Molecular dynamics (MD) simulation, a computational technique that uses statistical mechanics to track molecular motion in trajectories, is a powerful tool that can aid researchers in decoding nanoscale phenomena in nanocomposites. Moreover, this tool enables material characterization in terms of its physical, chemical, and mechanical properties. In this Special Issue, we bring the focus to MD simulation in nanocomposites, an exciting topic that we believe has the potential to galvanize the way we design new materials or answer fundamental questions in materials science and engineering. We hope that you share our excitement and are willing to contribute to this rapidly growing field.

Dr. Sasan Nouranian
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. Materials 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

  • Nanocomposite
  • Interface
  • Interphase
  • Confinement
  • Molecular dynamics simulation
  • Nanomaterial
  • Multifunctional
  • Functionally graded

Published Papers (3 papers)

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Research

10 pages, 2985 KiB  
Article
Atomistic Study on the Sintering Process and the Strengthening Mechanism of Al-Graphene System
by Yongchao Zhu, Na Li, Wei Li, Liwei Niu and Zhenghui Li
Materials 2022, 15(7), 2644; https://doi.org/10.3390/ma15072644 - 4 Apr 2022
Cited by 6 | Viewed by 1516
Abstract
The powder metallurgy process of the Al–graphene system is conducted by molecular dynamics (MD) simulations to investigate the role of graphene. During the sintering process, graphene is considered to reduce the pore size and metal grain size based on the volume change and [...] Read more.
The powder metallurgy process of the Al–graphene system is conducted by molecular dynamics (MD) simulations to investigate the role of graphene. During the sintering process, graphene is considered to reduce the pore size and metal grain size based on the volume change and atomic configuration of the Al parts in the composite. Compared with the pure Al system, the space occupied by the same number of Al atoms in the sintered composite is 15–20 nm3 smaller, and the sintered composite has about 5000 fewer arranged atoms. Because these models are carefully designed to avoid a serious deformation of graphene in the tension of sandwich-like composite models, the strengthening mechanism close to the experimental theory where graphene just serves to transfer a load can be studied dynamically. The boundary comprising of two phases is confirmed to hinder the motion of dislocations, while the crack grows along the interface beside graphene, forming a fracture surface of orderly arranged Al atoms. The results indicate that single-layer graphene (SLG) gives rise to an increase of 1.2 or 0.4 GPa in tensile strength when stretched in in-plane or normal direction, while bilayer graphene (BLG) brings a clear rise of 1.2–1.3 GPa in both directions. In both in-plane and normal stretching directions, the mechanical properties of the composite can be improved clearly by graphene giving rise to a strong boundary, new crack path, and more dense structure. Full article
(This article belongs to the Special Issue Molecular Dynamics Simulations in Nanocomposites)
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14 pages, 3552 KiB  
Article
Survey of Grain Boundary Energies in Tungsten and Beta-Titanium at High Temperature
by Hong He, Shangyi Ma and Shaoqing Wang
Materials 2022, 15(1), 156; https://doi.org/10.3390/ma15010156 - 26 Dec 2021
Cited by 4 | Viewed by 2203
Abstract
Heat treatment is a necessary means to obtain desired properties for most of the materials. Thus, the grain boundary (GB) phenomena observed in experiments actually reflect the GB behaviors at relatively high temperature to some extent. In this work, 405 different GBs were [...] Read more.
Heat treatment is a necessary means to obtain desired properties for most of the materials. Thus, the grain boundary (GB) phenomena observed in experiments actually reflect the GB behaviors at relatively high temperature to some extent. In this work, 405 different GBs were systematically constructed for body-centered cubic (BCC) metals and the grain boundary energies (GBEs) of these GBs were calculated with molecular dynamics for W at 2400 K and β-Ti at 1300 K and by means of molecular statics for Mo and W at 0 K. It was found that high temperature may result in the GB complexion transitions for some GBs, such as the Σ11{332}{332} of W. Moreover, the relationships between GBEs and sin(θ) can be described by the functions of the same type for different GB sets having the same misorientation axis, where θ is the angle between the misorientation axis and the GB plane. Generally, the GBs tend to have lower GBE when sin(θ) is equal to 0. However, the GB sets with the <110> misorientation axis have the lowest GBE when sin(θ) is close to 1. Another discovery is that the local hexagonal-close packed α phase is more likely to form at the GBs with the lattice misorientations of 38.9°/<110>, 50.5°/<110>, 59.0°/<110> and 60.0°/<111> for β-Ti at 1300 K. Full article
(This article belongs to the Special Issue Molecular Dynamics Simulations in Nanocomposites)
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14 pages, 19475 KiB  
Article
Steered Pull Simulation to Determine Nanomechanical Properties of Cellulose Nanofiber
by Ruth M. Muthoka, Hyun Chan Kim, Jung Woong Kim, Lindong Zhai, Pooja S. Panicker and Jaehwan Kim
Materials 2020, 13(3), 710; https://doi.org/10.3390/ma13030710 - 5 Feb 2020
Cited by 20 | Viewed by 3429
Abstract
Cellulose nanofiber (CNF) exhibits excellent mechanical properties, which has been extensively proven through experimental techniques. However, understanding the mechanisms and the inherent structural behavior of cellulose is important in its vastly growing research areas of applications. This study focuses on taking a look [...] Read more.
Cellulose nanofiber (CNF) exhibits excellent mechanical properties, which has been extensively proven through experimental techniques. However, understanding the mechanisms and the inherent structural behavior of cellulose is important in its vastly growing research areas of applications. This study focuses on taking a look into what happens to the atomic molecular interactions of CNF, mainly hydrogen bond, in the presence of external force. This paper investigates the hydrogen bond disparity within CNF structure. To achieve this, molecular dynamics simulations of cellulose I β nanofibers are carried out in equilibrated conditions in water using GROMACS software in conjunction with OPLS-AA force field. It is noted that the hydrogen bonds within the CNF are disrupted when a pulling force is applied. The simulated Young’s modulus of CNF is found to be 161 GPa. A simulated shear within the cellulose chains presents a trend with more hydrogen bond disruptions at higher forces. Full article
(This article belongs to the Special Issue Molecular Dynamics Simulations in Nanocomposites)
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