相关论文: Using molecular dynamics to investigate the drivin…

Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…

We run molecular dynamics simulations of folded graphene sheets and present a procedure to measure the sliding friction in these systems based on the rate of decay of a damped-harmonic oscillator. This procedure allowed us to study the…

This study explores the use of origami composite structures as active aerodynamic control surfaces. Towards this goal, two origami concepts were designed leveraging a combination of analytical and finite element modeling, and computational…

Graphene, a flat monolayer of carbon atoms packed tightly into a two dimensional hexagonal lattice, has unusual electronic properties which have many promising nanoelectronic applications. Recent Low Energy Electron Microscopy (LEEM)…

Parallel Molecular Dynamics simulations are conducted for describing growth on surfaces with different kind of roughness: a perfect ordered crystalline flat graphite surface, a disordered rough graphite surface and flat surface with an…

We study the mechanics of pressurized graphene membranes using an experimental configuration that allows the determination of the elasticity of graphene and the adhesion energy between a substrate and a graphene (or other two-dimensional…

We examine the fracture mechanics of tearing graphene. We present a molecular dynamics simulation of the propagation of cracks in clamped, free-standing graphene as a function of the out-of-plane force. The geometry is motivated by…

The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the…

Thin adhesive films can be removed from substrates, torn, and folded in distinct geometries under external driving forces. In two-dimensional materials, however, these processes can be self-driven as shown in previous studies on folded…

The formation of image-potential states at the interface between a graphene layer and a metal surface is studied by means of model calculations. An analytical one-dimensional model-potential for the combined system is constructed and used…

Graphene foams have recently attracted a great deal of interest for their possible use in technological applications, such as electrochemical storage devices, wearable electronics, and chemical sensing. In this work, we present…

Time-dependent density-functional theory simulations are performed to examine the effects of varying incident points and kinetic energies of hydrogen atom projectiles on a graphene-like structure. The simulations reveal that the incident…

In crystal growth, surfactants are additive molecules used in dilute amount or as dense, permeable layers to control surface morphologies. Here, we investigate the properties of a strikingly different surfactant: a two-dimensional and…

Understanding the atomistic mechanism in graphene growth is crucial for controlling the number of layers or domain sizes to meet practical needs. In this work, focusing on the growth of graphene by chemical vapor deposition on copper…

The thermo-mechanical coupling mechanism of graphene fracture under thermal gradients possesses rich applications whereas is hard to study due to its coupled non-equilibrium nature. We employ non-equilibrium molecular dynamics to study the…

Interaction in a flat band is magnified due to the divergence in the density of states, which gives rise to a variety of many-body phenomena such as ferromagnetism and Wigner crystallization. Until now, however, most studies of the flat…

Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…

Flexible surfaces can modulate fluid forces through deformation, enabling passive adaptation to flow conditions. Here we show that kirigami sheets, planar surfaces patterned with arrays of parallel slits, provide a simple route to tunable…

Using in situ low-energy electron microscopy and density functional theory, we studied the growth structure and work function of bilayer graphene on Pd(111). Low-energy electron diffraction analysis established that the two graphene layers…

The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…