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Numerical Modelling of Mechanical Behaviour of Carbon and Non-carbon Nanotubes and Their Complex Structures

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

Deadline for manuscript submissions: closed (31 December 2021) | Viewed by 10986

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Special Issue Editor

Dr. Nataliya A. Sakharova

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CEMMPRE, Centre for Mechanical Engineering, Materials and Processes, Department of Mechanical Engineering Polo II, University of Coimbra, Rua Luís Reis Santos, 3030-788 Coimbra, Portugal
Interests: mechanical properties of bulk materials and thin films: modelling and numerical simulation, inverse analysis and experimental aspects; experimental mechanical characterization of materials: mechanical tests and structural studies by different techniques; mechanical properties of nanomaterials: modelling and experimental aspects; metal forming: fundamental aspects, modelling, constitutive laws, inverse analysis, numerical simulation and applications.
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Dear Colleagues,

Systematic research efforts have been directed towards developing nanostructured materials, such as carbon nanotubes and their complex structures. The recent success in assembling carbon and non-carbon nanotubes together creates opportunities for the incorporation of these innovative multilayered structures in nanodevices, and in applications for nanoelectronics and biomedicine.

Experimental studies towards determination of the properties of carbon and non-carbon nanotubes are constrained by experimental difficulties regarding the characterization of nanomaterials at the atomic scale. For this reason, the theoretical studies—both analytical and numerical, directed towards predicting their mechanical properties—have received much attention.

This Special Issue will focus on the modeling and numerical simulation of the mechanical properties of carbon and non-carbon nanotubes and their complex structures, such as heterojunctions, nanotube-reinforced composites, and nanotube networks. Achievements in theoretical modeling of the assembly of carbon and non-carbon nanotubes into multilayered heterostructures and optimization of their design are also of great importance.

Dr. Nataliya A. Sakharova
Guest Editor

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Keywords

carbon nanotubes
non-carbon nanotubes
arbon nanotube heterojunctions
modeling; numerical simulation
mechanical properties
complex nanotube-based structures
multilayered heterostructures

Published Papers (6 papers)

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Editorial

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3 pages, 182 KiB

Open AccessEditorial

Numerical Modelling of the Mechanical Behaviour of Carbon and Non-Carbon Nanotubes and Their Complex Structures

by Nataliya A. Sakharova

Materials 2022, 15(21), 7515; https://doi.org/10.3390/ma15217515 - 26 Oct 2022

Viewed by 750

Abstract

Systematic research efforts have been focused on the development of low-dimensional structures, such as nanotubes (NTs), because of the potential of their use in nanodevices and in applications in nanoelectronics and biomedicine [...] Full article

(This article belongs to the Special Issue Numerical Modelling of Mechanical Behaviour of Carbon and Non-carbon Nanotubes and Their Complex Structures)

Research

Jump to: Editorial

27 pages, 8427 KiB

Open AccessArticle

On the Determination of Elastic Properties of Single-Walled Boron Nitride Nanotubes by Numerical Simulation

by Nataliya A. Sakharova, Jorge M. Antunes, André F. G. Pereira, Bruno M. Chaparro and José V. Fernandes

Materials 2021, 14(12), 3183; https://doi.org/10.3390/ma14123183 - 09 Jun 2021

Cited by 10 | Viewed by 2135

Abstract

The elastic properties of chiral and non-chiral single-walled boron nitride nanotubes in a wide range of their chiral indices and diameters were studied. With this aim, a three-dimensional finite element model was used to assess their rigidities and, subsequently, elastic moduli and Poisson’s ratio. An extensive study was performed to understand the impact of the input parameters on the results obtained by numerical simulation. For comparison, the elastic properties of single-walled boron nitride nanotubes are shown together with those obtained for single-walled carbon nanotubes. Full article

(This article belongs to the Special Issue Numerical Modelling of Mechanical Behaviour of Carbon and Non-carbon Nanotubes and Their Complex Structures)

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16 pages, 6039 KiB

Open AccessArticle

Effect of Morphology and Structure of MWCNTs on Metal Matrix Nanocomposites

by Íris Carneiro and Sónia Simões

Materials 2020, 13(23), 5557; https://doi.org/10.3390/ma13235557 - 06 Dec 2020

Cited by 13 | Viewed by 2003

Abstract

The effect of using different carbon nanotubes (CNTs) on the production of nanocomposites was evaluated in this work. The investigated CNTs were multi-walled carbon nanotubes (MWCNTs) with different morphologies and structures. The main objective was to relate the results reported by numerical simulation with the results obtained experimentally in order to validate these methodologies. A detailed characterization of CNTs was carried out to establish the different main characteristics, such as inner and outer diameters, defects, structure and the number of walls. Metal matrix nanocomposites were produced using the powder metallurgy route. The experimental results show that the morphology and structure of MWCNTs have a significant effect on the dispersion process for nanocomposite production. Straight CNTs with a larger diameter and with few defects allow for the production of nanocomposites with uniform dispersion and strong interface bonding, leading to a higher hardness value. In addition, the CNT introduction into a metal matrix induces a change in the deformation behavior that plays an important role in the strengthening mechanisms. Although some aspects are not considered in the molecular dynamic (MD) simulation, such as the CNT random orientation and CNT agglomeration, some comparative relationships can be performed in order to validate some methodologies. While the structure and morphology of the CNTs have a significant influence on the dispersion process, the influence of the diameter and the functionalization treatment on the properties of the nanocomposites is also identified. The experimental results show that the decrease in the diameter of the CNTs and the use of functionalized CNTs also contribute to the obtention of lower mechanical properties of the nanocomposites, as is pointed out in the results of MD carried out in nanocomposites. Full article

(This article belongs to the Special Issue Numerical Modelling of Mechanical Behaviour of Carbon and Non-carbon Nanotubes and Their Complex Structures)

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30 pages, 7544 KiB

Open AccessArticle

Mechanical Characterisation of Single-Walled Carbon Nanotube Heterojunctions: Numerical Simulation Study

by André F. G. Pereira, Jorge M. Antunes, José V. Fernandes and Nataliya Sakharova

Materials 2020, 13(22), 5100; https://doi.org/10.3390/ma13225100 - 12 Nov 2020

Cited by 1 | Viewed by 1321

Abstract

The elastic properties of single-walled carbon nanotube heterojunctions were investigated using conventional tensile, bending and torsion tests. A three-dimensional finite element model was built in order to describe the elastic behaviour of cone heterojunctions (armchair–armchair and zigzag–zigzag). This comprehensive systematic study, to evaluate the tensile, bending and torsional rigidities of heterojunctions, enabled the formulation analytical methods for easy assessment of the elastic properties of heterojunctions using a wide range of their geometrical parameters. Full article

(This article belongs to the Special Issue Numerical Modelling of Mechanical Behaviour of Carbon and Non-carbon Nanotubes and Their Complex Structures)

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25 pages, 4139 KiB

Open AccessArticle

Mechanical Characterization of Multiwalled Carbon Nanotubes: Numerical Simulation Study

by Nataliya A. Sakharova, André F. G. Pereira, Jorge M. Antunes and José V. Fernandes

Materials 2020, 13(19), 4283; https://doi.org/10.3390/ma13194283 - 25 Sep 2020

Cited by 9 | Viewed by 1942

Abstract

The elastic properties of armchair and zigzag multiwalled carbon nanotubes were investigated under tensile, bending, and torsion loading conditions. A simplified finite element model of the multiwalled carbon nanotubes, without taking into account the van der Waals interactions between layers, was used to assess their tensile, bending, and torsional rigidities and, subsequently, Young’s and shear moduli. Relationships between the tensile rigidity and the squares of the diameters of the outer and inner layers in multiwalled carbon nanotubes, and between the bending and torsional rigidities with the fourth powers of the diameters of the outer and inner layers, were established. These relationships result in two consistent methods, one for assessment to the Young’s modulus of armchair and zigzag multiwalled carbon nanotubes, based on tensile and bending rigidities, and the other to evaluate shear modulus using tensile, bending, and torsional rigidities. This study provides a benchmark regarding the determination of the mechanical properties of nonchiral multiwalled carbon nanotubes by nanoscale continuum modeling approach. Full article

(This article belongs to the Special Issue Numerical Modelling of Mechanical Behaviour of Carbon and Non-carbon Nanotubes and Their Complex Structures)

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12 pages, 3961 KiB

Open AccessArticle

Atomic Simulation of Nanoindentation on the Regular Wrinkled Graphene Sheet

by Ruonan Wang, Haosheng Pang, Minglin Li and Lianfeng Lai

Materials 2020, 13(5), 1127; https://doi.org/10.3390/ma13051127 - 03 Mar 2020

Cited by 2 | Viewed by 2220

Abstract

Surface landscapes have vague impact on the mechanical properties of graphene. In this paper, single-layered graphene sheets (SLGS) with regular wrinkles were first constructed by applying shear deformation using molecular dynamics (MD) simulations and then indented to extract their mechanical properties. The influence of the boundary condition of SLGS were considered. The wrinkle features and wrinkle formation processes of SLGS were found to be significantly related to the boundary conditions as well as the applied shear displacement and velocity. The wrinkling amplitude and degree of wrinkling increased with the increase in the applied shear displacements, and the trends of wrinkling wavelengths changed with the different boundary conditions. With the fixed boundary condition, the degree of graphene wrinkling was only affected when the velocity was greater than a certain value. The effect of wrinkles on the mechanical characterization of SLGS by atomic force microscopy (AFM) nanoindentation was finally investigated. The regular surface wrinkling of SLGS was found to weaken the Young’s modulus of graphene. The Young’s modulus of graphene deteriorates with the increase in the degree of regular wrinkling. Full article

(This article belongs to the Special Issue Numerical Modelling of Mechanical Behaviour of Carbon and Non-carbon Nanotubes and Their Complex Structures)

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