Molecular mechanics applied to single-walled carbon nanotubes

Ávila, Antônio F.; Lacerda, Guilherme

doi:10.1590/s1516-14392008000300016

Cited by 65 publications

(28 citation statements)

References 32 publications

(57 reference statements)

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“…Also, the values for Young's modulus found in this research approaches to that of the graphene model developed for the study validating the proposed C-C bond. As prior research suggests that SWNTs have Young's moduli ranging between 1 to 5 TPa approximately [1], [17], the Young's moduli computed in this study are in good agreement with those in literature [2]- [4], [7], [9], [18]- [23].…”

Section: Effect Of Diameter and Chirality On Young's Moduli Of Swntssupporting

confidence: 90%

Estimating the Effect of Chirality and Size on the Mechanical Properties of Carbon Nanotubes Through Finite Element Modelling

Zuberi

Esat

2014

Volume 1: Applied Mechanics; Automotive Systems; Biomedical Biotechnology Engineering; Computational Mechanics; Design; Digital

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Carbon nanotubes (CNTs) are considered to be one of the contemporary materials exhibiting superior mechanical, thermal and electrical properties. A new generation state-of-theart composite material, carbon nanotube reinforced polymer (CNTRP), utilizes carbon nanotubes as the reinforcing fibre element. CNTRPs are highly promising composite materials possessing the potential to be used in various areas such as automotive, aerospace, defence, and energy sectors.The CNTRP composite owes its frontline mechanical material properties mainly to the improvement provided by the CNT filler. There are challenging issues regarding CNTRPs such as determination of material properties, and effect of chirality and size on the mechanical material properties of carbon nanotube fibres, which warrant development of computational models. Along with the difficulties associated with experimentation on CNTs, there is paucity in the literature on the effects of chirality and size on the mechanical properties of CNTs. Insight into the aforementioned issues may be brought through computational modelling time-and cost-effectively when compared to experimentation.This study aims to investigate the effect of chirality and size of single-walled carbon nanotubes (SWNTs) on its mechanical material properties so that their contribution to the mechanical properties of CNTRP composite may be understood more clearly. Nonlinear finite element models based on molecular mechanics using various element types substituting C-C bond are generated to develop zigzag, armchair and chiral SWNTs over a range of diameters. The predictions collected from simulations are compared to the experimental and computational studies available in the literature.

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Section: Effect Of Diameter and Chirality On Young's Moduli Of Swntssupporting

confidence: 90%

Estimating the Effect of Chirality and Size on the Mechanical Properties of Carbon Nanotubes Through Finite Element Modelling

Zuberi

Esat

2014

Volume 1: Applied Mechanics; Automotive Systems; Biomedical Biotechnology Engineering; Computational Mechanics; Design; Digital

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“…However, in an armchair CNT, for example, 1 lies along the x axis so intuitively we would expect a longitudinal strain to mainly influence the vectors 2,3 , while having little effect on 1 . This intuition agrees with numerical calculations 5,32 and completely contradicts ␦x l =− a l . When considering strains in a lattice structure one cannot simply treat the lattice like a solid object, which is essentially what is being done by setting ␦x = ␦y = 0.…”

Section: ͑10͒supporting

confidence: 87%

“…2͑a͒ for = 0.2 and 0.4, which are reasonable values for an zigzag CNT. 32 In Fig. 2͑b͒ we construct a similar contour plot for a ͑18, 6͒ chiral CNT.…”

Section: ͑10͒mentioning

confidence: 99%

Electronic properties of carbon nanotubes with distinct bond lengths

Bunder

Hill

2010

Journal of Applied Physics

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In band structure calculations commonly used to derive the electronic properties of carbon nanotubes it is generally assumed that all bond lengths are equal. However, hexagonal carbon lattices are often irregular and may contain as many as three distinct bond lengths. A regular $(n,m)$ carbon nanotube will be metallic if p=(n-m)/3 for integer p. Here we analytically derive the generalized condition for metallic irregular carbon nanotubes. This condition is particularly relevant to small radius nanotubes and nanotubes experiencing small applied strains. In band structure calculations commonly used to derive the electronic properties of carbon nanotubes, it is generally assumed that all bond lengths are equal. However, hexagonal carbon lattices are often irregular and may contain as many as three distinct bond lengths. A regular ͑n , m͒ carbon nanotube will be metallic if p = ͑n − m͒ / 3 for integer p. Here we analytically derive the generalized condition for metallic irregular carbon nanotubes. This condition is particularly relevant to small radius nanotubes and nanotubes experiencing small applied strains.

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“…leads to accurate results without computational complexity and additional costs. Therefore, the NCM approach, employing the beam element for replacing the C-C bond, has been successfully used for simulation of the mechanical behaviour of CNTs [17][18][19], after Li and Chou [13] established a direct relationship between the structural mechanics parameters of the beam element and the molecular mechanics parameters.…”

mentioning

confidence: 99%

Shear modulus and Poisson's ratio of single‐walled carbon nanotubes: Numerical evaluation

Pereira

Fernandes

Antunes

et al. 2015

Physica Status Solidi (b)

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The mechanical behaviour of non-chiral and chiral singlewalled carbon nanotubes under torsional loading is studied. For this purpose, three-dimensional finite element modelling is used in order to evaluate the torsional rigidity and shear modulus. It is shown that the evolution of torsional rigidity as a function of nanotube diameter can be described by a unique function for non-chiral and chiral single-walled nanotubes. A comprehensive study to evaluate the Poisson's ratio of singlewalled carbon nanotubes is also carried out. Two robust methodologies, one for evaluating the shear modulus from results of tensile, bending and torsion tests, and the other to assess Poisson's ratio from results of bending and torsion tests, are recommended.

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Molecular mechanics applied to single-walled carbon nanotubes

Cited by 65 publications

References 32 publications

Estimating the Effect of Chirality and Size on the Mechanical Properties of Carbon Nanotubes Through Finite Element Modelling

Estimating the Effect of Chirality and Size on the Mechanical Properties of Carbon Nanotubes Through Finite Element Modelling

Electronic properties of carbon nanotubes with distinct bond lengths

Shear modulus and Poisson's ratio of single‐walled carbon nanotubes: Numerical evaluation

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