Formation of close-packed multi-wall carbon nanotube bundles

Zhu, Chun-Ye; Xie, Zhenzhen; Kun-min, Guo

doi:10.1016/j.diamond.2003.10.034

Cited by 16 publications

(8 citation statements)

References 13 publications

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“…The molecular level interactions of adjacent carbon nanotubes has been investigated using atomistic methods (Chen, et al, 2003;Liew, et al, 2005;2006;Zhou, et al, 2007;Zhu, et al, 2004), but bundle formation and self-organization of a large number of CNTs becomes computationally expensive at the atomistic level for relatively long carbon nanotubes, or multiple nanotubes (the computational cost is proportional to the number of atoms in the simulation). Mesoscopic "bead-spring" methods have been proven a viable approach to simulate arrays of CNTs (Buehler, et al, 2006;) and grapheme ), but these approaches are still limited to hundreds or thousands of nanotubes in a particular nanotube array.…”

Section: Formation Of Bundles In Nanotube Arraysmentioning

confidence: 99%

A single degree of freedom ‘lollipop’ model for carbon nanotube bundle formation

Cranford

Yao

Ortiz

et al. 2010

Journal of the Mechanics and Physics of Solids

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Section: Formation Of Bundles In Nanotube Arraysmentioning

confidence: 99%

A single degree of freedom ‘lollipop’ model for carbon nanotube bundle formation

Cranford

Yao

Ortiz

et al. 2010

Journal of the Mechanics and Physics of Solids

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“…The molecular level interactions of adjacent carbon nanotubes has been investigated using atomistic methods [9][10][11][12][13], but systems consisting of complex CNT components (such as arrays and films)…”

Section: Introductionmentioning

confidence: 99%

In silicoassembly and nanomechanical characterization of carbon nanotube buckypaper

Cranford

Buehler²

2010

Nanotechnology

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Carbon nanotube sheets or films, also known as "buckypaper", have been proposed for use in actuating, structural and filtration systems, based in part on their unique and robust mechanical properties. Computational modelling of such a fibrous nanostructure is hindered by both the random arrangement of the constituent elements, as well as the time and length scales accessible to atomisticlevel molecular dynamics modelling. Here we present a novel in silico assembly procedure based on a coarse-grain model of carbon nanotubes, used here to attain a representative mesoscopic buckypaper model that circumvents a need for probabilistic approaches. By variation in assembly parameters, including the initial nanotube density and ratio of nanotube type (single-and double-walled), the porosity of the resulting buckypaper can be varied threefold, from approximately 0.3 to 0.9. Further, through simulation of nanoindentation, the Young's modulus is shown to be tunable through manipulation of nanotube type and density over a range of approximately 0.2 to 3.1 GPa, in good agreement with experimental findings of the modulus of assembled carbon nanotube films. In addition to carbon nanotubes, the coarse-grain model and assembly process can be adapted for other fibrous nanostructures such as electrospun polymeric composites, high performance nonwoven ballistic materials, or fibrous protein aggregates, facilitating the development and characterization of novel nanomaterials and composites as well as the analysis of biological materials such as protein fiber films and bulk structures.

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“…To extract the details of the molecular interactions and deformation mechanisms during bundle shearing, we utilized an atomistically trained coarse‐grain simulation approach that allowed for the investigation of the structural and mechanical properties of the polymer‐coated CNT bundles. While molecular‐level interactions of adjacent carbon nanotubes has been extensively investigated using atomistic methods,44–48 bundles and fibers consisting of a large number of CNTs, as studied here, become too computationally expensive at the atomistic level (see Supporting Information, Figure S2). Moreover, simulating polymer crosslinks further adds to the computational cost.…”

Section: Resultsmentioning

confidence: 99%

Atomistic Investigation of Load Transfer Between DWNT Bundles “Crosslinked” by PMMA Oligomers

Naraghi

Bratzel

Filleter

et al. 2012

Adv Funct Materials

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The production of carbon nanotube (CNT) yarns possessing high strength and toughness remains a major challenge due to the intrinsically weak interactions between "bare" CNTs. To this end, nanomechanical shear experiments between functionalized bundles of CNTs are combined with multiscale simulations to reveal the mechanistic and quantitative role of nanotube surface functionalization on CNT-CNT interactions. Notably, the in situ chemical vapor deposition (CVD) functionalization of CNT bundles by poly(methyl methacrylate) (PMMA)like oligomers is found to enhance the shear strength of bundle junctions by about an order of magnitude compared with "bare" van der Waals interactions between pristine CNTs. Through multiscale simulations, the enhancement of the shear strength can be attributed to an interlocking mechanism of polymer chains in the bundles, dominated by van der Waals interactions, and stretching and alignment of chains during shearing. Unlike covalent bonds, such synergistic weak interactions can re-form upon failure, resulting in strong, yet robust fi bers. This work establishes the signifi cance of engineered weak interactions with appropriate structural distribution to design CNT yarns with high strength and toughness, similar to the design paradigm found in many biological materials.

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Formation of close-packed multi-wall carbon nanotube bundles

Cited by 16 publications

References 13 publications

A single degree of freedom ‘lollipop’ model for carbon nanotube bundle formation

A single degree of freedom ‘lollipop’ model for carbon nanotube bundle formation

In silicoassembly and nanomechanical characterization of carbon nanotube buckypaper

Atomistic Investigation of Load Transfer Between DWNT Bundles “Crosslinked” by PMMA Oligomers

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