Coupled molecular/continuum mechanical modeling of graphene sheets

Baykaşoğlu, Cengiz; Muğan, Ata

doi:10.1016/j.physe.2012.07.021

Cited by 16 publications

(16 citation statements)

References 52 publications

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“…Described by the modified Morse potential, the non-linear behavior of bonds is represented by EB beam elements and an incremental procedure is followed similar to [11] to apply the loading. Initial secant modulus of beam elements (i.e., 6.93 TPa) is obtained through the stress-strain curve of the C-C bond according to the modified Morse potential [14,15]. In the simulations, all the nodes at one end of SWCNTs are constrained, while the nodes at the other end are subjected to an incremental displacement.…”

Section: Computational Resultsmentioning

confidence: 99%

“…Xiao et al [13] also studied the tensile behaviors of carbon nanotubes with multiple Stone-Wales defects. We investigated nonlinear fracture behavior of vacancy and SW defected single layer graphene sheets (SLGSs) in [14] and developed coupled molecular/continuum mechanical model for SLGSs to enable solving large scale static and fracture problems of SLGSs [15].…”

Section: Introductionmentioning

confidence: 99%

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Nonlinear Fracture Analysis of Carbon Nanotubes With Stone-Wales Defects

Baykaşoğlu¹,

İçer²,

Celebi³

et al. 2013

Proceedings of the 3rd South-East European Conference on Computational Mechanics – SEECCM III

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Section: Computational Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Nonlinear Fracture Analysis of Carbon Nanotubes With Stone-Wales Defects

Baykaşoğlu¹,

İçer²,

Celebi³

et al. 2013

Proceedings of the 3rd South-East European Conference on Computational Mechanics – SEECCM III

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“…In the present work the mechanical nonlinearity of the covalent bonds deformation has been ignored. The equivalent stress-strain curve for sp 2 C-C covalent bonds and graphene/carbon nanotubes can be found in various works [39,40,44,52,53]. The single C-C bond shows a linear regime under tensile loading up to 10 % [40].…”

Section: Introductionmentioning

confidence: 97%

“…Scarpa and co-authors in particular have developed a multiscale hybrid atomistic FE technique to represent the interaction existing between C-C sp 2 and sp 3 bonds, van der Walls interactions [1, 8,36], the influence of hydrogenated bonds [37], and recently extended the technique to simulate the mechanics of DNA strands [38]. Atomistic-FE methods have also been used to describe the nonlinear and fracture propeperties of graphene and carbon nanotubes [39,40], as well as the mechanical behaviour of nanocomposites and graphene reinforcements [6,[41][42][43] Nanocomposites based on SLGS/SWCNT reinforcement can be considered as two-phase or multiphase materials, represented at their most basic configuration by the presence of a nanoinclusion and a surrounding matrix. At meso and nanoscales the polymer matrix can be considered as a continuous structure.…”

Section: Introductionmentioning

confidence: 99%

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Pullout strength of graphene and carbon nanotube/epoxy composites

Chandra

Scarpa

Adhikari

et al. 2016

Composites Part B: Engineering

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An atomistic multiscale modelling approach is used to simulate the nonlinear pullout behaviour of interlinked single walled carbon nano tubes (SWCNT) and single layer graphene sheets (SLGS) embedded in an epoxy polymer. The pullout forces have been computed for various configurations of nanocomposites (SWCNT-SWCNT, SLGS-SLGS and hybrid SLGS-SWCNT), also by evaluating the effect provided by three different interlink compounds. The interfacial strength due to fibre pullout predicted by the hybrid atomistic-FE model is compared against experimental and molecular dynamics results available in open literature. The results show the specific deformation characteristics (localised auxetics) that provide an increase of pullout forces and interfacial strength with the use of the links.

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Unfolding the mechanical properties of buckypaper composites: nano- to macro-scale coupled atomistic-continuum simulations

Chandra

Adhikari

Mukherjee

et al. 2022

Engineering with Computers

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Carbon-based nanostructures are receiving increasing attention over the past two decades due to their unprecedented multi-functional features. However, the macro-scale structural applications of these nanostructures have not yet come to full fruition due to the involvement of complex multi-scale computations and manufacturing. Recently, the research community has started investigating buckypaper, which can be described as a sheet or membrane developed using a network of bundles of single-wall carbon nanotubes, multi-wall carbon nanotubes, or a mixture of both. This article aims to focus on the computational bridging of different length scales involving six levels in the range of nano- to macro-scale behaviour concerning buckypaper composites. The sequential derivatives of carbon at six levels, as analyzed in this paper, involve graphene, CNT, CNT bundle, buckypaper, and buckypaper composite automotive components. Here, we adopt a coupled atomistic-continuum modelling approach for the multi-level simulations. Graphene, CNTs, and CNT bundles are modelled using atomistic simulations, while the buckypaper and its composites are modelled using equivalent beam representations for the bundles and continuum solid representation for resin. At the macro-scale, an industry-relevant multi-material composite automotive component has been investigated, wherein the buckypaper is proposed to be embedded involving sheet moulding compound and carbon prepreg. The current simulations have led to the determination of mechanical properties at each level of the carbon-based materials and their mutual dependence. The numerical results demonstrate that a buckypaper composite can enhance the natural frequency and stiffness up to 25 and 37$$\%$$ % with respect to conventional monolithic metallic designs, while reducing the weight by 57$$\%$$ % . Such outcomes lead to the realization that carbon-based nanostructural derivative in the form of buckypaper can significantly improve the mechanical properties of advanced lightweight structural components as reinforcements for the next generation of aerospace and automotive structures. Graphical abstract

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Coupled molecular/continuum mechanical modeling of graphene sheets

Cited by 16 publications

References 52 publications

Nonlinear Fracture Analysis of Carbon Nanotubes With Stone-Wales Defects

Nonlinear Fracture Analysis of Carbon Nanotubes With Stone-Wales Defects

Pullout strength of graphene and carbon nanotube/epoxy composites

Unfolding the mechanical properties of buckypaper composites: nano- to macro-scale coupled atomistic-continuum simulations

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