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As mechanical structures enter the nanoscale regime, the influence of van der Waals forces increases. Graphene is attractive for nanomechanical systems because its Young's modulus and strength are both intrinsically high, but the mechanical…
Although sheets of layered van der Waals solids offer great opportunities to custom-design nanomaterial properties, their weak interlayer adhesion challenges structural stability against mechanical deformation. Here, bending-induced…
We present an accelerated algorithm that samples correctly the thermodynamic ensemble in complex systems where the dynamics is controlled by activation barriers. The efficiency of the thermodynamically-weighted activation-relaxation…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
Graphene is a very attractive material for nanomechanical devices and membrane applications. Graphene blisters based on silicon oxide micro-cavities are a simple but relevant example of nanoactuators. A drawback of this experimental set up…
In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…
Atomic-scale fabrication is an outstanding challenge and overarching goal for the nanoscience community. The practical implementation of moving and fixing atoms to a structure is non-trivial considering that one must spatially address the…
Training machine learning interatomic potentials that are both computationally and data-efficient is a key challenge for enabling their routine use in atomistic simulations. To this effect, we introduce franken, a scalable and lightweight…
We propose a multi-layer graphene-based device in which storage and release of atomic hydrogen is obtained by exploiting and controlling the corrugation of the layers. The proposal is based on density-functional simulations of hydrogen…
Graphene technology has made great strides since the material was isolated more than a decade ago. However, despite improvements in growth quality and numerous 'hero' devices, challenges of uniformity remain, restricting large-scale…
In this paper, a continuum mechanics model of graphene is proposed, and its analytical solution is derived. Graphene is modeled as a doubly-periodic thin elastic plate with a hexagonal cell having a circular hole at the hexagon center.…
We perform a detailed analysis of electronic polarizability of graphene with different theoretical approaches. From Kubo's linear response formalism, we give a general expression of frequency and wave-vector dependent polarizability within…
Techniques for mass-production of large area graphene using an industrial scale thin film deposition tool could be the key to the practical realization of a wide range of technological applications of this material. Here, we demonstrate the…
We study the atomic structure of twisted bilayer graphene, with very small mismatch angles ($\theta \sim 0.28^0$), a topic of intense recent interest. We use simulations, in which we combine a recently presented semi-empirical potential for…
Here we demonstrate the selective bulk scale synthesis of delaminated graphene sheets by a proper choice of magnetic field modulating an electric-arc. An ultra-high purity glassy graphite anode was sublimated in an argon atmosphere. Carbon…
The adoption of graphene in electronics, optoelectronics and photonics is hindered by the difficulty in obtaining high quality material on technologically-relevant substrates, over wafer-scale sizes and with metal contamination levels…
Graphene has emerged as a promising material for next-generation electronic and thermal devices owing to its exceptional charge transport and thermal conductivity. However, high-quality samples are predominantly obtained via mechanical…
Thousands of tons of isotopic mixtures are processed annually for heavy-water production and tritium decontamination. The existing technologies remain extremely energy intensive and require large capital investments. New approaches are…
The limits of reversible deformation in graphene under various loadings are examined using lattice-dynamical stability analysis. This information is then used to construct a comprehensive lattice-stability limit surface for graphene, which…
There are a number of theoretical proposals based on strain engineering of graphene and other two-dimensional materials, however purely mechanical control of strain fields in these systems has remained a major challenge. The two approaches…