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Computational Modeling and Simulations of Carbon Nanomaterials

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

Deadline for manuscript submissions: closed (10 December 2016) | Viewed by 23911

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Special Issue Editors

Dr. Xianqiao Wang

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Guest Editor

College of Engineering, University of Georgia, Athens, GA 30602, USA
Interests: computational nanomechanics, computational nanomaterials. bio/inorganic interfaces, modeling and simulations.
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. Tienchong Chang

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Guest Editor

1. Shanghai Institute of Applied Mathematics and Mechanics, Shanghai Key Laboratory of Mechanics in Energy Engineering, Shanghai University, Shanghai 200072, China
2. Department of Engineering Mechanics, Shanghai Jiaotong University, Shanghai 200240, China
Interests: mechanics of nanomaterials and nanostructures; nanoscale friction; nanoscale actuation and energy conversion

Special Issue Information

Dear Colleagues,

The complex and intriguing mechanical/physical properties of polymeric materials, originating from multiple spatial and temporal scales, call for advanced multiscale computational techniques in order to account for all important mechanisms in polymers.

Recent decades have witnessed an explosion of research into the physical, mechanical, electrical, and chemical properties of carbon-based nanomaterials, since the discovery of carbon nanotubes (CNTs) by Iijima in 1991. Carbon nanomaterials offer unique advantages in a wealth of applications such as sensors, electronics, composites, catalysts, energy storage, etc. due to its excellent high surface-volume ratio, high electrical conductivity, chemical stability, and strong mechanical strength. Meanwhile, computational modeling and simulation, such as density function theory, molecular dynamics, and coarse-grained molecular simulations, has been emerging as an indispensable tool to complement and/or guide experiments in this carbon nanomaterials field.

This Special Issue is dedicated to recent research advances in computational modeling and theoretical analysis in carbon-based nanomaterials and their relevant applications, irrespective of the properties of interest, and, more specifically, to molecular dynamics methods, coarse-grained methods, finite element methods, and multiscale computational methods in carbon nanomaterials.

Dr. Xianqiao Wang
Prof. Dr. Tienchong Chang
Guest Editors

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. Nanomaterials 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 2900 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

carbon nanotubes and their derivatives
graphene and its derivatives
carbon-nanomaterials sensors and electronics
carbon-nanomaterials composites and energy storage
carbon-nanomaterials drug delivery and imaging
carbon-nanomaterials catalyst and water treatment
carbon-nanomaterials fabrication and characterization
carbon-nanomaterials and biomaterials interaction
density function theory
molecular dynamics
coarse-grained molecular dynamics

Published Papers (4 papers)

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Research

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1864 KiB

Open AccessArticle

Parametrically Optimized Carbon Nanotube-Coated Cold Cathode Spindt Arrays

by Xuesong Yuan, Matthew T. Cole, Yu Zhang, Jianqiang Wu, William I. Milne and Yang Yan

Nanomaterials 2017, 7(1), 13; https://doi.org/10.3390/nano7010013 - 12 Jan 2017

Cited by 20 | Viewed by 6092

Abstract

Here, we investigate, through parametrically optimized macroscale simulations, the field electron emission from arrays of carbon nanotube (CNT)-coated Spindts towards the development of an emerging class of novel vacuum electron devices. The present study builds on empirical data gleaned from our recent experimental findings on the room temperature electron emission from large area CNT electron sources. We determine the field emission current of the present microstructures directly using particle in cell (PIC) software and present a new CNT cold cathode array variant which has been geometrically optimized to provide maximal emission current density, with current densities of up to 11.5 A/cm² at low operational electric fields of 5.0 V/μm. Full article

(This article belongs to the Special Issue Computational Modeling and Simulations of Carbon Nanomaterials)

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3073 KiB

Open AccessArticle

Pnma-BN: Another Boron Nitride Polymorph with Interesting Physical Properties

by Zhenyang Ma, Zheng Han, Xuhong Liu, Xinhai Yu, Dayun Wang and Yi Tian

Nanomaterials 2017, 7(1), 3; https://doi.org/10.3390/nano7010003 - 28 Dec 2016

Cited by 42 | Viewed by 5288

Abstract

Structural, mechanical, electronic properties, and stability of boron nitride (BN) in Pnma structure were studied using first-principles calculations by Cambridge Serial Total Energy Package (CASTEP) plane-wave code, and the calculations were performed with the local density approximation and generalized gradient approximation in the form of Perdew–Burke–Ernzerhof. This BN, called Pnma-BN, contains four boron atoms and four nitrogen atoms buckled through sp³-hybridized bonds in an orthorhombic symmetry unit cell with Space group of Pnma. Pnma-BN is energetically stable, mechanically stable, and dynamically stable at ambient pressure and high pressure. The calculated Pugh ratio and Poisson’s ratio revealed that Pnma-BN is brittle, and Pnma-BN is found to turn brittle to ductile (~94 GPa) in this pressure range. It shows a higher mechanical anisotropy in Poisson’s ratio, shear modulus, Young’s modulus, and the universal elastic anisotropy index A^U. Band structure calculations indicate that Pnma-BN is an insulator with indirect band gap of 7.18 eV. The most extraordinary thing is that the band gap increases first and then decreases with the increase of pressure from 0 to 60 GPa, and from 60 to 100 GPa, the band gap increases first and then decreases again. Full article

(This article belongs to the Special Issue Computational Modeling and Simulations of Carbon Nanomaterials)

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2813 KiB

Open AccessFeature PaperArticle

DNA Sequencing by Hexagonal Boron Nitride Nanopore: A Computational Study

by Liuyang Zhang and Xianqiao Wang

Nanomaterials 2016, 6(6), 111; https://doi.org/10.3390/nano6060111 - 06 Jun 2016

Cited by 39 | Viewed by 6412

Abstract

The single molecule detection associated with DNA sequencing has motivated intensive efforts to identify single DNA bases. However, little research has been reported utilizing single-layer hexagonal boron nitride (hBN) for DNA sequencing. Here we employ molecular dynamics simulations to explore pathways for single-strand DNA (ssDNA) sequencing by nanopore on the hBN sheet. We first investigate the adhesive strength between nucleobases and the hBN sheet, which provides the foundation for the hBN-base interaction and nanopore sequencing mechanism. Simulation results show that the purine base has a more remarkable energy profile and affinity than the pyrimidine base on the hBN sheet. The threading of ssDNA through the hBN nanopore can be clearly identified due to their different energy profiles and conformations with circular nanopores on the hBN sheet. The sequencing process is orientation dependent when the shape of the hBN nanopore deviates from the circle. Our results open up a promising avenue to explore the capability of DNA sequencing by hBN nanopore. Full article

(This article belongs to the Special Issue Computational Modeling and Simulations of Carbon Nanomaterials)

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Review

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3083 KiB

Open AccessFeature PaperReview

Review of Recent Developments on Using an Off-Lattice Monte Carlo Approach to Predict the Effective Thermal Conductivity of Composite Systems with Complex Structures

by Feng Gong, Hai M. Duong and Dimitrios V. Papavassiliou

Nanomaterials 2016, 6(8), 142; https://doi.org/10.3390/nano6080142 - 30 Jul 2016

Cited by 17 | Viewed by 5388

Abstract

Here, we present a review of recent developments for an off-lattice Monte Carlo approach used to investigate the thermal transport properties of multiphase composites with complex structure. The thermal energy was quantified by a large number of randomly moving thermal walkers. Different modes of heat conduction were modeled in appropriate ways. The diffusive heat conduction in the polymer matrix was modeled with random Brownian motion of thermal walkers within the polymer, and the ballistic heat transfer within the carbon nanotubes (CNTs) was modeled by assigning infinite speed of thermal walkers in the CNTs. Three case studies were conducted to validate the developed approach, including three-phase single-walled CNTs/tungsten disulfide (WS₂)/(poly(ether ether ketone) (PEEK) composites, single-walled CNT/WS₂/PEEK composites with the CNTs clustered in bundles, and complex graphene/poly(methyl methacrylate) (PMMA) composites. In all cases, resistance to heat transfer due to nanoscale phenomena was also modeled. By quantitatively studying the influencing factors on the thermal transport properties of the multiphase composites, it was found that the orientation, aggregation and morphology of fillers, as well as the interfacial thermal resistance at filler-matrix interfaces would limit the transfer of heat in the composites. These quantitative findings may be applied in the design and synthesis of multiphase composites with specific thermal transport properties. Full article

(This article belongs to the Special Issue Computational Modeling and Simulations of Carbon Nanomaterials)

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