Related papers: Aromatic molecular junctions between graphene shee…
The synchronized molecular dynamics simulation via macroscopic heat and momentum transfer is proposed for the non-isothermal flow behaviors of complex fluids. In this method, the molecular dynamics simulations are assigned to small fluid…
In this article, we report the influence of the interfacial roughness on the thermal boundary conductance between two crystals, using molecular dynamics. We show evidence of a transition between two regimes, depending on the interfacial…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Frictional properties of interfaces with dynamic chemical bonds have been the subject of intensive experimental investigation and modeling, as it provides important insights into the molecular origin of the empirical rate and state laws,…
Single-molecule sensing is at the core of modern biophysics and nanoscale science, from revolutionizing healthcare through rapid, low-cost sequencing to understanding various physical, chemical, and biological processes at their most basic…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
Molecular junctions comprise small molecules on the order of one or a few nanometers in length, chemically attached to two electrodes of metal or semiconductors. They have recently been identified as promising candidates for…
This mini review focuses on conductance measurements through molecular junctions containing few tens of molecules, which are fabricated along two approaches: (i) conducting atomic force microscope contacting a self-assembled monolayers on…
Nanofluids are suspensions of nanoparticles and fibers which have recently attracted much attention due to their superior thermal properties. Here, nanofluids are studied in the sense of nanofins transversally attached to a surface, so that…
The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These…
Understanding interfacial heat transfer between polymers and water is crucial for the design of biomaterials, drug delivery platforms, and nanofluidic systems. In this study, we employed all atom molecular dynamics (MD) simulations to…
Development of the next generation thermal interface materials with high thermal conductivity is important for thermal management and packaging of electronic devices. We report on the synthesis and thermal conductivity measurements of…
Using classical molecular dynamics simulation, we have studied the effect of edge-passivation by hydrogen (H-passivation) and isotope mixture (with random or supperlattice distributions) on the thermal conductivity of rectangular graphene…
We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is…
Understandings heat transfer across a solid/liquid interface is important to develop new pathways to improve thermal management in various energy applications. One of the important questions that arises in this context is the impact of…
We investigate the optical properties of edge-functionalized graphene nanosystems, focusing on the formation of junctions and charge transfer excitons. We consider a class of graphene structures which combine the main electronic features of…
The electronic structure, specific heat, and thermal conductivity of silicon embedded in a monolayer graphene nanosheet are studied using Density Functional Theory. Two different shapes of the substitutional Si doping in the graphene are…
We present an investigation of heat transport in gapless graphene-based Ferromagnetic /singlet Superconductor/Ferromagnetic (FG$\mid$SG$\mid$FG) junctions. We find that unlike uniform increase of thermal conductance vs temperature, the…
We present a detailed study of the non-linear thermoelectric properties of a molecular junction, represented by a dissipative Anderson-Holstein model. A single orbital level with strong Coulomb interaction is coupled to a localized…
We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…