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Investigation of the mechanical properties and fracture

Feb 15, 2021 · Molecular dynamics is used to study the mechanical characterization of Gr/WSe 2 vertical heterostructures. Mechanical properties and fracture mechanisms of the Gr/WSe 2 are strongly direction-dependent. Fracture initiates from the graphene and WSe 2 layers for armchair and zigzag loading, respectively. Mechanical properties of methyl functionalized graphene:a Feb 22, 2010 · Molecular dynamics simulations have been performed to study the mechanical properties of methyl (CH 3) functionalized graphene.It is found that the mechanical properties of functionalized graphene greatly depend on the location, distribution and coverage of CH 3 radicals on graphene. Surface functionalization exhibits a much stronger influence on the mechanical properties

Molecular dynamic study of the mechanical properties of

The mechanical properties of two-dimensional titanium carbides were investigated in this study using classical molecular dynamics. Youngs modulus was calculated from the linear part of strainstress curves obtained under tensile deformation of the samples. Strain Molecular dynamics study on the mechanical and fracture Therefore, in this study, the objective is to investigate the mechanical and fracture properties of geopolymer at nano-scale using atomistic scale simulation. Classical molecular dynamics (MD) is used as the computation method for this study. Large-scale atomic/molecular massively parallel simulator (LAMMPS) is used for the MD simulation.A Molecular Dynamics Study of the Mechanical Properties of Graphene is one of the most important nanomaterials. The twisted bilayer graphene shows superior electronic properties compared to graphene. Here, we demonstrate via molecular dynamics simulations that twisted bilayer graphene possesses outstanding mechanical properties. We find that the mechanical strain rate and the presence of cracks have negligible effects on the linear elastic properties, but not the nonlinear mechanical properties