Enabling Materials By Dimensionality: From 0D to 3D Carbon-Based Nanostructures

Taioli, Simone

doi:10.1007/978-981-15-0006-0_5

Cited by 2 publications

(2 citation statements)

References 119 publications

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“…Lightweight fibers characterized by high modulus and strength can have a disruptive impact on applications ranging from bulletproof tissues to aeronautics and space technologies. To deliver high-performance fibers for such high-end applications, carbon-based materials [1][2][3][4][5][6], and in particular carbon nanotubes (CNTs), are the most natural and promising candidates. In this respect, the challenge is to scale up while keeping the CNTs extremely high in strength and stiffness (e.g., 100 GPa and 1 TPa for the (5,5) CNTs [7]) to the macroscale.…”

Section: Introductionmentioning

confidence: 99%

“…To deliver high-performance fibers for such high-end applications, carbon-based materials [1][2][3][4][5][6], and in particular carbon nanotubes (CNTs), are the most natural and promising candidates. In this respect, the challenge is to scale up while keeping the CNTs extremely high in strength and stiffness (e.g., 100 GPa and 1 TPa for the (5,5) CNTs [7]) to the macroscale. Indeed, in order to be implemented in real-world applications, fibers composed of a large number of aligned CNTs are needed.…”

Section: Introductionmentioning

confidence: 99%

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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations

Pedrielli

Dapor

Gkagkas

et al. 2023

IJMS

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The manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers connecting the units, which can be obtained, for example, using carbon ion-beam irradiation. In this work, we investigate, via molecular dynamics simulations, the mechanical properties of twisted nanotube bundles in which the linkers are composed of interstitial single carbon atoms. We find a significant interplay between the twist and the percentage of linkers. Finally, we evaluate the suitability of two different force fields for the description of these systems: the dihedral-angle-corrected registry-dependent potential, which we couple for non-bonded interaction with either the AIREBO potential or the screened potential ReboScr2. We show that both of these potentials show some shortcomings in the investigation of the mechanical properties of bundles with carbon linkers.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations

Pedrielli

Dapor

Gkagkas

et al. 2023

IJMS

View full text Add to dashboard Cite

show abstract

Computational Insights of Dimensional Organic Materials

Sajid,

Addicoat

2023

Covalent Materials and Hybrids: From 0D to 3D

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Computational modeling is a rapidly growing approach investigating the geometric structure, electronic properties, and applications of both organic and inorganic materials beyond the limits of the experimental techniques and complementing experimental results by providing insights at the atomic level. In this chapter, the fundamental computational approaches, including ab initio methods, density functional theory, molecular dynamics, and Monte Carlo methods employed to describe dimensional organic materials, including zero-dimensional (clusters, fullerenes, cages), one-dimensional (carbon nanotubes), two-dimensional (graphene, its derivatives, and layered covalent organic frameworks (COFs)) and three-dimensional COFs are discussed. The aim of this contribution is to provide a brief understanding and motivation to researchers who may benefit from computational modeling techniques and subsequently apply similar strategies in order to study the fundamental properties of such organic materials at the atomistic scale, especially for those interested in the design of new hypothetical organic materials and exploration of their novel properties.

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Enabling Materials By Dimensionality: From 0D to 3D Carbon-Based Nanostructures

Cited by 2 publications

References 119 publications

Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations

Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations

Computational Insights of Dimensional Organic Materials

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