Related papers: Aromatic molecular junctions between graphene shee…
We use non-equilibrium molecular dynamics simulations to study the adverse role of defects including isotopic impurities on the thermal conductivity of carbon nanotubes, graphene and graphene nanoribbons. We find that even in structurally…
The topological effect on thermal conductivity is investigated through the comparison among graphene nanoribbons, carbon nanotubes and the Mobius-like graphene strips (MGS), by molecular dynamics simulation. It is found that the thermal…
This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement between graphene sheets. By means of molecular dynamics simulations, an adsorption of water molecules…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
We review the current state of the art of graphene-enhanced thermal interface materials for the management of heat the next generation of electronics. Increased integration densities, speed, and power of electronic and optoelectronic…
The heat flux autocorrelation functions of carbon nanotubes (CNTs) with different radius and lengths is calculated using equilibrium molecular dynamics. The thermal conductance of CNTs is also calculated using the Green-Kubo relation from…
Graphene oxide (GO) exhibits rich chemical heterogeneity that strongly influences its structural, thermal, and mechanical properties, yet quantitatively linking reduction chemistry to heat transport remains challenging. In this work, we…
Using nonequilibrium molecular dynamics simulations, we study the heat conduction in graphene flakes composed by two regions. One region is mass-loaded and the other one is intact. It is found that the mass interface between the two regions…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…
We study the interfacial thermal conductance of grain boundaries (GBs) between monolayer graphene and hexagonal boron nitride (h-BN) sheets using a combined atomistic approach. First, realistic samples containing graphene/h-BN GBs with…
The integration of graphene with complex-oxide heterostructures such as LaAlO$_3$/SrTiO$_3$ offers the opportunity to combine the multifunctional properties of an oxide interface with the electronic properties of graphene. The ability to…
Metallic atomic junctions pose the ultimate limit to the scaling of electrical contacts. They serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects occurring in one-dimensional…
Droplet motion over a surface with wettability gradient has been simulated using molecular dynamics (MD) simulation to highlight the underlying physics. GROMACS and Visual Molecular Dynamics (VMD) were used for simulation and intermittent…
We present a review of the phonon thermal conductivity of segmented nanowires focusing on theoretical results for Si and Si/Ge structures with the constant and periodically modulated cross-sections. We describe the use of the face-centered…
In the pursuit of sustainable lubricant materials, the conversion of common organic molecules into graphitic material has been recently shown to effectively reduce friction of metallic interfaces. Aromatic molecules are perfect candidates…
We perform classical non-equilibrium molecular dynamics simulations to calculate heat flow through a microscopic junction connecting two larger reservoirs. In contrast to earlier works, we also include the reservoirs in the simulated region…
We report on heat conduction properties of thermal interface materials with self-aligning "magnetic grapheme" fillers. Graphene enhanced nano-composites were synthesized by an inexpensive and scalable technique based on liquid-phase…
Nonequilibrium molecular dynamics simulations is used to study the motion of a C60 molecule on a graphene sheet subjected to a temperature gradient. The C60 molecule is actuated and moves along the system while it just randomly dances along…
Turning gold nanoparticles (AuNPs) into nanoscale heat sources via light irradiation has prompted significant research interest, particularly for biomedical applications over the past few decades. The AuNP's tunable photothermal effect,…
The Synchronized Molecular-Dynamics simulation which was recently proposed by authors [Phys. Rev. X {\bf 4}, 041011 (2014)] is applied to the analysis of polymer lubrication between parallel plates. The rheological properties,…