Related papers: Comparing quantum, molecular and continuum models …
Porous graphene (PG) is a graphene derivative endowed of nanoporous architectures. This material possesses a particular structure with interconnected networks of high pore volume, producing membranes with a large surface area. Experiments…
We study analytically the development of gravitational instability in an expanding shell having finite thickness. We consider three models for the radial density profile of the shell: (i) an analytic uniform-density model, (ii) a…
We show that the two molecular mechanics models, the stick-spiral and the beam models, predict considerably different mechanical properties of materials based on energy equivalence. The difference between the two models is independent of…
A continuum model to study the influence of dislocations on the electronic properties of condensed matter systems is described and analyzed. The model is based on a geometrical formalism that associates a density of dislocations with the…
We study the Casimir friction phenomenon in a system consisting of two flat, infinite, and parallel graphene sheets, which are coupled to the vacuum electromagnetic (EM) field. Those couplings are implemented, in the description we use, by…
A recently proposed step-by-step procedure, to merge the low-energy physics of the $\pi$-bonds electrons of graphene, and quantum field theory on curved spacetimes, is recalled. The last step there is the proposal of an experiment to test a…
This paper focuses on molecular dynamics (MD) modeling of graphene reinforced cross-linked epoxy (Gr-Ep) nanocomposite. The goal is to study the influence of geometry, and concentration of reinforcing nanographene sheet (NGS) on interfacial…
Origami metamaterial design enables drastic qualitative changes in the response properties of a thin sheet via the addition of a repeating pattern of folds based around a rigid folding motion. Known also as a mechanism, this folding motion…
We develop a low-energy continuum model for phonons in twisted moir\'e bilayers, based on a configuration-space approach. In this approach, interatomic force constants are obtained from density functional theory (DFT) calculations of…
We present the results of a multi-methodological study aimed at investigating the interaction between graphene and Tritium during its $\beta$-decay to Helium, under different levels of loading and geometrical configurations. We combine…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
A simple model for flexural phonons in graphite (and graphene, corresponding to the limiting case of infinite distance between carbon planes) is proposed, in which the local dipolar moment is assumed to be proportional to the curvature of…
This paper studies elasto-plastic large deformation behavior of thin shell structures using the isogeometric computational approach with the main focus on the efficiency in modelling the multi-patches and arbitrary material formulations. In…
The development of machine learning interatomic potentials has immensely contributed to the accuracy of simulations of molecules and crystals. However, creating interatomic potentials for magnetic systems that account for both magnetic…
We calculate the local density of states (LDOS) for an infinite graphene sheet with a single centro-symmetric out-of-plane deformation, in order to investigate measurable strain signatures on graphene. We focus on the regime of small…
We present the interatomic force constants and phonon dispersions of graphite and graphene from the LCBOPII empirical bond order potential. We find a good agreement with experimental results, particularly in comparison to other bond order…
In this Letter, using quartz crystal microbalance (QCM), we experimentally determined the mass density of graphene grown by chemical vapor deposition method. We developed a transfer printing technique to integrate large area single-layer…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
The Local Molecular Field Theory (LMF) developed by Weeks and co-workers has proved successful for treating the structure and thermodynamics of a variety of non-uniform liquids. By reformulating LMF in terms of one-body direct correlation…
We construct an analytic continuum model to describe the electronic structure and the electron-phonon interaction in twisted bilayer graphenes with arbitrary lattice deformation. Starting from the tight-binding model, we derive the…