Growth of junctions in 3D carbon nanotube-graphene nanostructures: A quantum mechanical molecular dynamic study

Niu, Jianbing; Li, Mingtao; Choi, Wonbong; Dai, Liming; Xia, Zhenhai

doi:10.1016/j.carbon.2013.10.036

Cited by 46 publications

(27 citation statements)

References 37 publications

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“…A combination of other extraordinary properties, including high thermal conductivity, 19 field-emission, 26 stimulus-responsive behavior, 27 superhydrophobicity 11,22 and supercapacitance, 17,28 offers fascinating perspectives for bulk nanostructured carbon materials. These materials fabricated using various approaches 19,27,29,30 can naturally include not only crumpled graphene flakes but also some portions of other basic carbon nanopolymorphs such as fullerenes and carbon nanotubes (CNTs), which can be considered as ideal building units for combination into 3D nanostructures. Therefore, a fundamental understanding of the structural and mechanical properties could provide unique information and useful design guidelines for these novel nanostructures.…”

Section: Introductionmentioning

confidence: 99%

Mechanical properties of bulk carbon nanostructures: effect of loading and temperature

Baimova

Liu

Dmitriev

et al. 2014

Phys. Chem. Chem. Phys.

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Carbon-based bulk nanostructures are believed to entail certain advantages over their parent low-dimensional materials and are promising candidates for supercapacitors due to their unique properties such as extremely high specific surface area and high conductivity. Herein the mechanical and structural properties of four types of carbon nanopolymorph-based nanomaterials were calculated using molecular dynamics simulations. Bulk carbon nanostructures composed of structural units of bent graphene flakes, short carbon nanotubes, fullerenes and their mixture were considered. The effect of the loading scheme and temperature was studied and constitutive relationships describing the deformation of the materials were given. The simulation results revealed that the effect of the loading scheme significantly depends on the type of structural units, and was slightly affected by the temperature especially for high densities. The constitutive equations obtained in this work can be applied to describe the mechanical behavior of new bulk carbon nanostructures.

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Section: Introductionmentioning

confidence: 99%

Mechanical properties of bulk carbon nanostructures: effect of loading and temperature

Baimova

Liu

Dmitriev

et al. 2014

Phys. Chem. Chem. Phys.

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“…In another carbon–carbon nano hybrid structure, 3D CNT‐graphene hybrid structure was studied by Niu et al and Fang et al The CNT grew on GS through a ‘base growth mechanism’ and mostly consisted of C–C and C–Fe covalent bonds (as iron nanoparticles were taken to be the catalysts). This quantum mechanical and MD amalgamation was a success in establishing the junctions between graphene and CNT.…”

Section: Atomistic Simulations To Characterize the Graphene‐polymer Nmentioning

confidence: 99%

Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

Verma

Parashar

Packirisamy

2017

WIREs Comput Mol Sci

100

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Due to their exceptional properties, graphene and hexagonal boron nitride (h‐BN) nanofillers are emerging as potential candidates for reinforcing the polymer‐based nanocomposites. Graphene and h‐BN have comparable mechanical and thermal properties, whereas due to high band gap in h‐BN (~5 eV), have contrasting electrical conductivities. Atomistic modeling techniques are viable alternatives to the costly and time‐consuming experimental techniques, and are accurate enough to predict the mechanical properties, fracture toughness, and thermal conductivities of graphene and h‐BN‐based nanocomposites. Success of any atomistic model entirely depends on the type of interatomic potential used in simulations. This review article encompasses different types of interatomic potentials that can be used for the modeling of graphene, h‐BN, and corresponding nanocomposites, and further elaborates on developments and challenges associated with the classical mechanics‐based approach along with synergic effects of these nano reinforcements on host polymer matrix. This article is categorized under: Molecular and Statistical Mechanics > Molecular Mechanics Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods

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“…Scientists start to develop different strategies for synthesizing NPG. Most common methods include electron beam [50], ultraviolet-induced oxidative etching [51], electrochemical exfoliation [52] and creation of porous two-dimensional sheets by chemical synthesis [53] or 3D structures by sandwiching/tethering graphene with carbon nanotubes [54]. Fischbein and Drndić [50] introduced the use of ebeam irradiation to create nanopores on graphene sheets, allowing the porous size on the graphene to be controlled.…”

Section: Graphene and Go For Gaseous Selectivity Separationmentioning

confidence: 99%

Next-Generation Graphene-Based Membranes for Gas Separation and Water Purifications

Xu¹,

Zhang²

2016

Advances in Carbon Nanostructures

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Advanced membrane systems are regarded as an important portion of controllable separation processes, such as gas separation and water purification. The ideal materials should have good permeability for selected particle sizes, high stiffness to withstand high pressures applied, large surface area and micro-or nanopore structures for excellent selectivity. Recently, graphene with oxygen-containing functional groups and graphene oxide (GO) nanosheets, obtained via chemical oxidation of graphite, achieved tremendous properties that include excellent mechanical strength, large relative surface area, unique honeycomb lattice two-dimensional structure as well as narrow pore distribution, offering platform to be used as advanced, ultrathin membrane for a wide variety of purification process with high efficiency. In this review chapter, the potential application of such advanced materials for gas separation and water purification process is discussed. The fabrication and modification process and innovation of such advanced two-dimensional functional structure for purification and separation process are introduced. This review chapter will offer opportunity to understand details involved in gas and/or water molecular transport through thin, laminar graphene oxide and derived structures, as well as up to now progress in the field.

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Growth of junctions in 3D carbon nanotube-graphene nanostructures: A quantum mechanical molecular dynamic study

Cited by 46 publications

References 37 publications

Mechanical properties of bulk carbon nanostructures: effect of loading and temperature

Mechanical properties of bulk carbon nanostructures: effect of loading and temperature

Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

Next-Generation Graphene-Based Membranes for Gas Separation and Water Purifications

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