Related papers: The classical molecular dynamics simulation of gra…
Driven by the urgent demand for efficient cooling in microelectronics and advanced thermal management systems, difluoromethane (R32/CH2F2) has emerged as a promising candidate owing to its favorable thermophysical properties, including high…
We present a hybrid graphene dielectric metasurface design to achieve strong tunable and modulated transmission at near-infrared (near-IR) frequencies. The proposed device is constituted by periodic pairs of asymmetric silicon nanobars…
The standard Poisson-Boltzmann model for molecular electrostatics assumes a sharp variation of the permittivity and salt concentration along the solute-solvent interface. The discontinuous field parameters are not only difficult…
We report on a molecular dynamics investigation of the wetting properties of graphitic surfaces by various solutions at concentrations 1-8 wt% of commercially available non-ionic surfactants with long hydrophilic chains, linear or T-shaped.…
Enhancing the interaction strength between graphene and light is an important objective for those seeking to make graphene a relevant material for future optoelectronic applications. Plasmonic modes in graphene offer an additional pathway…
Low-density, highly porous graphene/graphene oxide (GO) based-foams have shown high performance in energy absorption applications, even under high compressive deformations. In general, foams are very effective as energy dissipative…
A number of problems arise when long-range forces, such as those governed by Bessel functions, are used in particle-particle simulations. If a simple cut-off for the interaction is used, the system may find an equilibrium configuration at…
Twisted bilayer graphene (TBG) exhibits a wide range of intriguing physical properties, such as superconductivity, ferromagnetism, and superlubricity. Depending on the twist angle, periodic moir\'e superlattices form in twisted bilayer…
Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to…
We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the Random Phase Approximation (RPA). For these adsorption systems covalent and dispersive interactions…
Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonplace to truncate these potentials for computational…
Intralayer deformation in van der Waals (vdW) heterostructures is generally assumed to be negligible due to the weak nature of the interactions between the layers, especially when the interfaces are found incoherent. In the present work,…
Natural fibers composites are considered as sustainable alternative to synthetic composites due to their environmental and economic benefits. However, they suffer from poor mechanical and interfacial properties due to a random fiber…
In this work, we propose the Bilayer Graphene Tunnel Field Effect Transistor (BG-TFET) as a device suitable for fabrication and circuit integration with present-day technology. It provides high Ion/Ioff ratio at ultra-low supply voltage,…
We develop a suitable technique to design zero-energy graphene models with radial electrostatic potentials capable of achieving electrostatic confinement. Using the Gaussian law for electrostatics, we derive the charge density associated…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems with Fe-H interactions, we develop, based on density-functional…
Twisted multilayer graphene, characterized by its moir\'e patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machine learning interatomic potentials (MLIPs) are a promising…
This review on graphene, a one atom thick, two-dimensional sheet of carbon atoms, starts with a general description of the graphene electronic structure as well as a basic experimental toolkit for identifying and handling this material.…
The thermo-mechanical coupling mechanism of graphene fracture under thermal gradients possesses rich applications whereas is hard to study due to its coupled non-equilibrium nature. We employ non-equilibrium molecular dynamics to study the…