Special Issue "Computational Discrete Methods in Nanomaterials"

A special issue of Nanomaterials (ISSN 2079-4991).

Deadline for manuscript submissions: 30 September 2020.

Special Issue Editor

Prof. Dr. Ahmad Jabbarzadeh
Website
Guest Editor
School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, NSW 2006, Australia
Interests: molecular and mesoscale simulations; microfluidics; nanofluidics; nanoparticles; polymer crystallization; tribology; rheology; computational nanotechnology
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Special Issue Information

Dear Colleagues,

This Special Issue covers research in using discrete methods such as molecular dynamics (MD), dissipative particle dynamics (DPD), and lattice–Boltzmann (LB) and hybrid finite element methods and other multiscale methods in the simulation of materials at the nanoscale. In a continuum-based approach in traditional finite element and finite volume methods, the simulations are conducted by discretization of appropriate constitutive equations that describe the behavior of materials using partial differential equations, and their solutions lead to obtaining material response, stress–strain, pressure, temperature, and other field information. In discrete methods using, for example, atoms, particles or discrete elements, the properties of the materials and their behavior are obtained directly from the interaction of discrete elements and particles. While traditional computational methods such as finite elements and finite volume methods have served the research community immensely, they have limitations and may not be applicable in some situations. This may be due to lack of appropriate constitutive models, or breakdown of the continuity, or when dealing with fast processes where transient spatiotemporal properties of the nanomaterials need to be determined at the nanoscale. In such situations, particle-based methods offer an alternative approach. Examples of research in the application of these methods may include nanomaterials crystallization and phase transition, nanoparticles formation, impact mechanics at the nanoscale, nanocomposite materials, nanomaterial deformation, nanomechanics, and nanotribology. In this Special Issue, we would like to bring together some of the latest progress in the field and provide a stepping stone for future developments. Contributions in the form of original new research or reviews of the most recent developments in this area are welcome.

Prof. Dr. Ahmad Jabbarzadeh
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. Nanomaterials is an international peer-reviewed open access monthly 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.

Published Papers (1 paper)

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Research

Open AccessArticle
The Origins of Enhanced and Retarded Crystallization in Nanocomposite Polymers
Nanomaterials 2019, 9(10), 1472; https://doi.org/10.3390/nano9101472 - 16 Oct 2019
Cited by 2
Abstract
Controlling the crystallinity of hybrid polymeric systems has an important impact on their properties and is essential for developing novel functional materials. The crystallization of nanocomposite polymers with gold nanoparticles is shown to be determined by free space between nanoparticles. Results of large-scale [...] Read more.
Controlling the crystallinity of hybrid polymeric systems has an important impact on their properties and is essential for developing novel functional materials. The crystallization of nanocomposite polymers with gold nanoparticles is shown to be determined by free space between nanoparticles. Results of large-scale molecular dynamics simulations reveal while crystallinity is affected by the nanoparticle size and its volume fraction, their combined effects can only be measured by interparticle free space and characteristic size of the crystals. When interparticle free space becomes smaller than the characteristic extended length of the polymer molecule, nanoparticles impede the crystallization because of the confinement effects. Based on the findings from this work, equations for critical particle size or volume fraction that lead to this confinement-induced retardation of crystallization are proposed. The findings based on these equations are demonstrated to agree with the results reported in experiments for nanocomposite systems. The results of simulations also explain the origin of a two-tier crystallization regime observed in some of the hybrid polymeric systems with planar surfaces where the crystallization is initially enhanced and then retarded by the presence of nanoparticles. Full article
(This article belongs to the Special Issue Computational Discrete Methods in Nanomaterials)
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