Related papers: Comparing quantum, molecular and continuum models …
A continuum model for low-energy physisorption on a membrane under tension is proposed and studied with variational mean-field theory. A discontinuous change in the energy-dependent sticking coefficient is predicted under certain…
Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under…
In this work we have investigated the mechanical properties and fracture patterns of some graphene nanowiggles (GNWs). Graphene nanoribbons are finite graphene segments with a large aspect ratio, while GNWs are nonaligned periodic…
Quantum size effects in armchair graphene nano-ribbons (AGNR) with hydrogen termination are investigated via density functional theory (DFT) in Kohn-Sham formulation. "Selection rules" will be formulated, that allow to extract…
An atomistic to continuum model for a graphene sheet undergoing bending is presented. Under the assumption that the atomic interactions are governed by a harmonic approximation of the 2nd-generation Brenner REBO (reactive empirical…
Understanding the relationship between the microstructures and overall properties is one of the basic concerns for the material design and applications. As a ubiquitous structural configuration in nature, the folded morphology is also…
3D bicontinuous two-phase materials are increasingly gaining interest because of their unique multifunctional characteristics and advancements in techniques to fabricate them. Due to their complex topological and structural properties, it…
Micromechanical modeling and mechanical properties of polyurethane (PU) hybrid nanocomposite foams with multi-walled carbon nanotubes (MWCNTs) and graphene nanoplatelets (GNPs) were investigated by mean of tensile strength, hardness, impact…
We develop a hyperelastic constitutive model for graphene --- describing in-plane deformations involving both large isotropic and deviatoric strains --- based on the invariant-theoretic approach to representation of anisotropic functions.…
First-principles DFT levels of calculations have been carried out in order to study the structural stability and electronic properties of hydrogen passivated graphene (H-graphene) clusters. Two different shaped clusters, rectangular and…
With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of…
Graphene has emerged as a promising building block in the modern optics and optoelectronics due to its novel optical and electrical properties. In the mid-infrared and terahertz (THz) regime, graphene behaves like metals and supports…
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…
We present a novel potential model for calculating the interaction between a molecule and a single graphene sheet. The dispersion/repulsion, induction, dipole-quadrupole, quadrupole-quadrupole interactions between a fluid molecule and a…
Ever since the discovery of graphene and subsequent explosion of interest in single atom thick materials, studying their mechanical properties has been an active area of research. New length scales often necessitate a rethinking of physical…
The moir\'e superlattice system provides an excellent platform for exploring various novel quantum phenomena. To theoretically tackle the diverse correlated and topological states emerging from moir\'e superlattices, one usually adopts an…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…
Electron devices based on graphene have lately received a considerable interest; in fact, they could represent the ultimate miniaturization, since the active area is only one atom tick. However, the gapless dispersion relation of graphene…
Continuum modeling of free-standing graphene monolayer, viewed as a two dimensional 2-lattice, requires specification of the components of the shift vector that acts as an auxiliary variable. If only in-plane motions are considered the…
The accurate and efficient modeling of granular flows and their interactions with external bodies is an open research problem. Continuum methods can be used to capture complexities neglected by terramechanics models without the…