Related papers: The classical molecular dynamics simulation of gra…
An anisotropic interlayer potential that can accurately describe the van der Waals interaction of the water-graphene interface is presented. The force field is benchmarked against the many-body dispersion-corrected density functional…
Understanding frictional phenomena is a fascinating fundamental problem with huge potential impact on energy saving. Such an understanding requires monitoring what happens at the sliding buried interface, which is almost inaccessible by…
The interlayer gallery between two adjacent sheets of van der Waals materials is expected to modify properties of atoms and molecules confined at the atomic interfaces. Here, we directly image individual hydrogen atom intercalated between…
Graphene is a new material that exhibits remarkable properties from both fundamental and applied issues. This is a 2D matter system whose physical and mechanical features have been approached by using tight binding model, first principle…
In this paper, we extend the discrete-to-continuum procedure we developed in our previous work to derive a continuum variational model for a hexagonal twisted bilayer material in which one layer is fixed. We use a discrete energy containing…
The employment of stochastic geometry for the analysis and design of ultra dense networks (UDNs) has provided significant insights into network densification. In addition to the characterization of the network performance and behavior,…
A combination of fundamental measure density functional theory and Monte Carlo computer simulation is used to determine the orientation-resolved interfacial tension and stiffness for the equilibrium hard-sphere crystal-fluid interface.…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
The intercalation of different species in graphene-metal interfaces is widely used to stabilise the artificial phases of different materials. However, formation of the surface alloys upon the guest-metal intercalation is still an open…
Atomistic foundation models (AFMs) have great promise as accurate interatomic potentials, and have enabled data-efficient molecular dynamics simulations with near quantum mechanical accuracy. However, AFMs remain markedly slower at…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…
The experimental knowledge on interlayer potential of graphenites is summarized and compared with computational results based on phenomenological models. Besides Lennard-Jones approximation, the Mie potential is discussed, Kolmogorov-Crespy…
Exploring novel materials with enhanced optical nonlinearities at low power levels with ultrafast response and small footprints is of great interests for information processing, communication, sensing and quantum systems. Recent progress on…
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 develop a perturbative renormalization group (RG) theory for the topological heavy fermion (THF) model, describing magic-angle twisted bilayer graphene (MATBG) as an emergent Anderson lattice. Our theory focuses on an energy window where…
Graphene functionalized with catalytic transition metals offers high-performance gas sensing by coupling graphene's exceptional electronic transport properties with the metal's catalytic activity, yet the atomistic relationships connecting…
Position measurements at the quantum level are vital for many applications, but also challenging. Typically, methods based on optical phase shifts are used, but these methods are often weak and difficult to apply to many materials. An…
The metal-graphene contact resistance is a technological bottleneck for the realization of viable graphene based electronics. We report a useful model to find the gate tunable components of this resistance determined by the sequential…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…