Special Issue "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: 15 June 2020.

Special Issue Editor

Dr. Sasan Nouranian
Website
Guest Editor
Department of Chemical Engineering, University of Mississippi, United States
Interests: nanocomposites; polymers; mechanical properties; interfacial science and engineering; molecular dynamics simulation; materials in extreme environments; confinement phenomena; graphene

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 papers will be 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 2000 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 (1 paper)

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Research

Open AccessArticle
Steered Pull Simulation to Determine Nanomechanical Properties of Cellulose Nanofiber
Materials 2020, 13(3), 710; https://doi.org/10.3390/ma13030710 - 05 Feb 2020
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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