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

In this paper, the validity and accuracy of three interatomic potentials and the continuum shell model of Ghaffari and Sauer [1] are investigated. The mechanical behavior of single-layered graphene sheets (SLGSs) under uniaxial stretching,…

Polycrystalline graphene has an inherent tendency to buckle, i.e. develop out-of-plane, three-dimensional structure. A force applied to stretch a piece of polycrystalline graphene influences the out-of-plane structure. Even if the graphene…

In a current-carrying single-molecular junction (SMJ), a hierarchy of hybrid energy transport processes takes place under a highly nonequilibrium situation, including energy transfer from electrons to molecular vibrations via…

Origami-inspired mechanisms can transform flat sheets into functional three-dimensional dynamic structures that are lightweight, compact, and capable of complex motion. These properties make origami increasingly valuable in robotic and…

Graphane is a two-dimensional system consisting of a single layer of fully saturated (sp$^3$ hybridization) carbon atoms. In an ideal graphane structure C-H bonds exhibit an alternating pattern (up and down with relation to the plane…

Thermal properties of graphene monolayers are studied by path-integral molecular dynamics (PIMD) simulations, which take into account the quantization of vibrational modes in the crystalline membrane, and allow one to consider anharmonic…

Bond stretching and angle bending force fields, appropriate to describe in-plane motion of graphene sheets, are derived using first principles' methods. The obtained force fields are fitted by analytical anharmonic energy potential…

The sliding motion of gold slabs adsorbed on a graphite substrate is simulated using molecular-dynamics. The central quantity of interest is the mean lateral force, i.e., the kinetic friction rather than the maximum lateral forces, which…

Origami and kirigami have emerged as potential tools for the design of mechanical metamaterials whose properties such as curvature, Poisson ratio, and existence of metastable states can be tuned using purely geometric criteria. A major…

Nonequilibrium molecular dynamics simulations is used to study the motion of a C60 molecule on a graphene sheet subjected to a temperature gradient. The C60 molecule is actuated and moves along the system while it just randomly dances along…

In this paper, we investigate, by molecular dynamics simulations, the mechanical properties of a new carbon nanostructure, termed graphene nanochain, constructed by sewing up pristine or twisted graphene nanoribbons (GNRs) and interlocking…

We combine theory and experiments to explore the kinematics and actuation of intrinsically curved folds (ICFs) in otherwise developable shells. Unlike origami folds, ICFs are not bending isometries of flat sheets, but arise via…

This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement between graphene sheets. By means of molecular dynamics simulations, an adsorption of water molecules…

The mechanical response of single and multiple graphene sheets under uniaxial compressive loads was studied with molecular dynamics simulations, using different semi-empirical force fields at different boundary conditions or constrains.…

The effect of contact architecture, graphene defect density and metal-semiconductor work function difference on resistivity of metal-graphene contacts have been investigated. An architecture with metal on the bottom of graphene is found to…

We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…

The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…

Open-cell graphitic foams were fabricated by chemical vapor deposition using nickel templates and their compressive responses were measured over a range of relative densities. The mechanical response required an interpretation in terms of a…

Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of new compounds. However, because of the large temporal and…

Manipulation of thin sheets by folding and cutting offers opportunity to engineer structures with novel mechanical properties, and to prescribe complex force-displacement relationships via material elasticity in combination with the…