Nanomechanics of free form and water submerged single layer graphene sheet under axial tension by using molecular dynamics simulation

Wong, Chee How; Vijayaraghavan, Vineeth

doi:10.1016/j.msea.2012.07.008

Cited by 44 publications

(32 citation statements)

References 32 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…While there has been some disagreement between literature sources as to which loading direction of the graphene sheet is stronger, in our simulations we find that the ZZ direction is stronger and slightly stiffer than a graphene sheet loaded from the AC direction. This anisotropic dependance agrees with [12,13,15] which we attribute to the geometrical distribution of the covalent bonds in the hexagonal lattice, as illustrated in Figure 3(b) and (c). When graphene is loaded along the AC direction, roughly a third of the bonds in the sheet are perfectly aligned to the loading direction (Figure 3(b)), and thus the loading is directly transferred to these bonds.…”

Section: Sheet Size Dependencesupporting

confidence: 85%

“…With the AIREBO potential, Zhao et al [12] measured the elastic modulus of graphene to be 1.01 ± 0.01 TPa, the fracture stress 90 and 107 GPa, and the fracture strain 0.13 and 0.20 in the AC and ZZ direction, respectively. The relationships between the elastic and fracture properties with sheet size and temperature were also investigated in some literature sources [12][13][14] using these potentials, but some disagreement is found as to how the mechanical properties change with the length or aspect ratio of a graphene nanoribbon. For example, Wong et al [13] report a decrease in fracture stress and an increase in fracture strain with an increase in aspect ratio.…”

Section: Introductionmentioning

confidence: 99%

“…The relationships between the elastic and fracture properties with sheet size and temperature were also investigated in some literature sources [12][13][14] using these potentials, but some disagreement is found as to how the mechanical properties change with the length or aspect ratio of a graphene nanoribbon. For example, Wong et al [13] report a decrease in fracture stress and an increase in fracture strain with an increase in aspect ratio. Zhao et al [12] claim that the Young's modulus increases with an increase in nanoribbon length, until it reaches the value for bulk graphene at approximately 10 nm length.…”

Section: Introductionmentioning

confidence: 99%

“…It is generally accepted that the elastic modulus, fracture stress and fracture strain decrease, sometimes linearly, with an increase in system temperature. [13,[15][16][17] The introduction of Stone-Wales defects and single, double and larger vacancies was also studied resulting in a general reduction in fracture stress. [18][19][20] The fracture behaviour of pristine and defected graphene was also analysed in [14,15,[19][20][21][22] with the use of different computational and theoretical techniques.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Mechanical properties of pristine and nanoporous graphene

Anastasi

Ritos

Cassar

et al. 2016

Molecular Simulation

View full text Add to dashboard Cite

We present molecular dynamics simulations of monolayer graphene under uniaxial tensile loading. The Morse, bending angle, torsion and Lennard-Jones potential functions are adopted within the mdFOAM library in the OpenFOAM software, to describe the molecular interactions in graphene. A well-validated graphene model using these set of potentials is not yet available. In this work, we investigate the accuracy of the mechanical properties of graphene when derived using these simpler potentials, compared to the more commonly used complex potentials such as the Tersoff-Brenner and AIREBO potentials. The computational speed up of our approach, which scales O(1.5N), where N is the number of carbon atoms, enabled us to vary a larger number of system parameters, including graphene sheet orientation, size, temperature and concentration of nanopores. The resultant effect on the elastic modulus, fracture stress and fracture strain is investigated. Our simulations show that graphene is anisotropic, and its mechanical properties are dependant on the sheet size. An increase in system temperature results in a significant reduction in the fracture stress and strain. Simulations of nanoporous graphene were created by distributing vacancy defects, both randomly and uniformly, across the lattice. We find that the fracture stress decreases substantially with increasing defect density. The elastic modulus was found to be constant up to around 5% vacancy defects, and decreases for higher defect densities. ARTICLE HISTORY

show abstract

Section: Sheet Size Dependencesupporting

confidence: 85%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Mechanical properties of pristine and nanoporous graphene

Anastasi

Ritos

Cassar

et al. 2016

Molecular Simulation

View full text Add to dashboard Cite

show abstract

“…The interatomic interactions of carbon atoms in SWCNT are described using the Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential [19]. The AIREBO potential is able to accurately describe the properties of solid-state and molecular carbon nanostructures [20,21] while maintaining the accuracies of the ab initio and semi-empirical methods in simulating large systems [22]. The torsional interaction due to dihedral angles in the system is also implemented in addition to the long range interactions in the AIREBO potential.…”

Section: Computational Modelmentioning

confidence: 99%

Torsional Characteristics of SingleWalled Carbon Nanotube with Water Interactions by Using Molecular Dynamics Simulation

Vijayaraghavan

Wong

2014

Nano-Micro Lett.

Self Cite

View full text Add to dashboard Cite

Abstract:The torsional characteristics of single walled carbon nanotube (SWCNT) with water interactions are studied in this work using molecular dynamics simulation method. The torsional properties of carbon nanotubes (CNTs) in a hydrodynamic environment such as water are critical for its key role in determining the lifetime and stability of CNT based nano-fluidic devices. The effect of chirality, defects and the density of water encapsulation is studied by subjecting the SWCNT to torsion. The findings show that the torsional strength of SWCNT decreases due to interaction of water molecules and presence of defects in the SWCNT. Additionally, for the case of water molecules encapsulated inside SWCNT, the torsional response depends on the density of packing of water molecules. Our findings and conclusions obtained from this paper is expected to further compliment the potential applications of CNTs as promising candidates for applications in nano-biological and nano-fluidic devices.

show abstract

Carbon‐Based Composites as Anodes for Microbial Fuel Cells: Recent Advances and Challenges

et al. 2021

View full text Add to dashboard Cite

site). The relationship is demonstrated in depth between the physicochemical properties of the anode surface/interface/bulk (porosity, surface area, hydrophilicity, partical size, charge, roughness, etc.) and the bioelectrochemical performances (electron transfer, electrolyte diffusion, capacitance, toxicity, start-up time, current, power density, voltage, etc.). An outlook for future work is also proposed.

show abstract

Nanomechanics of free form and water submerged single layer graphene sheet under axial tension by using molecular dynamics simulation

Cited by 44 publications

References 32 publications

Mechanical properties of pristine and nanoporous graphene

Mechanical properties of pristine and nanoporous graphene

Torsional Characteristics of SingleWalled Carbon Nanotube with Water Interactions by Using Molecular Dynamics Simulation

Carbon‐Based Composites as Anodes for Microbial Fuel Cells: Recent Advances and Challenges

Contact Info

Product

Resources

About