Atomistic simulation and continuum modeling of graphene nanoribbons under uniaxial tension

Abstract

Atomistic simulations are performed to study the nonlinear mechanical behavior of graphene nanoribbons under quasistatic uniaxial tension, emphasizing the effects of edge structures (armchair and zigzag, without and with hydrogen passivation) on elastic modulus and fracture strength. The numerical results are analyzed within a theoretical model of thermodynamics, which enables determination of the bulk strain energy density, the edge energy density and the hydrogen adsorption energy density as nonlinear functions of the applied strain based on static molecular mechanics simulations. These functions can be used to describe mechanical behavior of graphene nanoribbons from the initial linear elasticity to fracture. It is found that the initial Young's modulus of a graphene nanoribbon depends on the ribbon width and the edge chirality. Furthermore, it is found that the nominal strain to fracture is considerably lower for graphene nanoribbons with armchair edges than for ribbons with zigzag edges. Molecular dynamics simulations reveal two distinct fracture nucleation mechanisms: homogeneous nucleation for the zigzag-edged graphene nanoribbons and edgecontrolled heterogeneous nucleation for the armchair-edged ribbons. The modeling and simulations in this study highlight the atomistic mechanisms for the nonlinear mechanical behavior of graphene nanoribbons with the edge effects, which is potentially important for developing integrated graphene-based devices.

Bio- Medical Applications of Graphene, Its Modelling and Simulation

“…Graphene, the parent of other graphite forms, had become one of the most interesting focuses of research in the last decade [13]. We can convert the graphene to form 3D graphite, roll it to form 1D carbon nanotubes (CNTs) and wrap it to form 0D fullerenes [11].…”

“…In order to develop a reliable material for biomedical operation, the behavior of the entire system along with incorporated part has to be predicted by a reliable computational method. For biomedical applications, important questions to be addressed are Various theoretical and computational has been done to predict the behavior of graphene as reinforcement on the performance of polymer nanocomposites like quantum mechanical-based methods [16], Continuum Mechanics (CM) [13], Molecular Mechanics (MM) [11], Molecular Dynamics (MD) [18], atomistic modeling [22], and multiscale modeling [23] on the mechanical properties of graphene has been reviewed and modeling of polymer nanocomposites reinforced with spherical nanoparticles or statistically isotropic aggregates.…”

“…Further since we are talking about living body so actual prototype evaluation is a difficult task, hence a possible reliable Graphene based materials have successfully found effective applications in various fields like energy technology [7], sensors [8], catalysis [9], and bioscience/biotechnologies [10]/ biomedical [11] and ease of functionalization [12]. Graphene consists of oxygen-containing groups which are connected to six carbon atoms in a ring, graphene oxide (GO) is one of the raw material and this can be functionalized [13] to facilitate targeted imaging and drug delivery [14]. Dai et al [15] has initiated study for application of graphene in drug delivery, graphene based materials have been intensively investigated in the area of biomedicine and show promising potential in this field [16].…”

Modeling and Simulation of Graphene Based Polymer Nanocomposites: Advances in the Last Decade

“…Various theoretical and computational approaches have been employed to explore the effect of graphene as reinforcement on the performance of polymer nanocomposites including but not limited to, quantum mechanical-based methods [28], Continuum Mechanics (CM) [29], Molecular Mechanics (MM) [30], Molecular Dynamics (MD) [31], atomistic modeling [32], Density Functional Theory (DFT) [33], and multiscale modeling [34]. The mechanical, thermal, and electrical properties of GBPNCs have widely been studied.…”

I-V characteristics of in-plane and out-of-plane strained edge-hydrogenated armchair graphene nanoribbons

“…There is an increasing interest in examining their mechanical [36][37][38][39][40][41][42][43][44][45][46][47] and electronic properties [48][49][50][51][52][53][54][55][56][57][58] under different constrains such as tensile stress to predict the behavior of future possible devices. Particularly, strain studies on graphene nanoribbons are gaining much attention as the control of their mechanical deformation could allow the creation of novel devices for energy harvesting [83][84][85][86] .…”