Related papers: Polymer-embedded molecular junctions between graph…
We report on a method to fabricate and measure gateable molecular junctions which are stable at room temperature. The devices are made by depositing molecules inside a few-layer graphene nanogap, formed by feedback controlled…
The energy dependent thermoelectric response of a single molecule contains valuable information about its transmission function and its excited states. However, measuring it requires devices that can efficiently heat up one side of the…
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 transport of polymers with folded configurations across membrane pores is investigated theoretically by analyzing simple discrete stochastic models. The translocation dynamics is viewed as a sequence of two events: motion of the folded…
In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…
The development of cryogenic semiconductor electronics and superconducting quantum computing requires composite materials that can provide both thermal conduction and thermal insulation. We demonstrated that at cryogenic temperatures, the…
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…
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…
Finite-temperature properties of graphene monolayers under tensile stress have been studied by path-integral molecular dynamics (PIMD) simulations. This method allows one to consider the quantization of vibrational modes in these…
Graphene is a novel two-dimensional material with fascinating electrodynamic properties like the ability to support collective electron oscillations (plasmons) accompanied by tight confinement of electromagnetic fields. Our goal is to…
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…
Nanopapers based on graphene and related materials were recently proposed for application in heat spreader applications. To overcome typical limitations in brittleness of such materials, this work addressed the combination of graphite…
In this work, the study of thermal conductivity before and after in-situ ring-opening polymerization of cyclic butylene terephthalate into poly (butylene terephthalate) in presence of graphene-related materials (GRM) is addressed, to gain…
Graphene is a very promising material for nanoelectronics applications due to its unique and remarkable electronic and thermal properties. However, when deposited on metallic electrodes the overall thermal conductivity is significantly…
The extremely high thermal conductivity of graphene has received great attention both in experiments and calculations. Obviously, new feature in thermal properties is of primary importance for application of graphene-based materials in…
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…
A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…
Nanoscale polymeric thin films are widely used in diverse applications such as energy devices, flexible electronics and biosensors, where a satisfactory mechanical performance is of vital importance to realize their full functionality. It…
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…
The present work refers to a simulation study on nanoconfined polymers in polymer-MoS 2 nanocomposites as a function of MoS 2 -MoS 2 interlayer separation. We indeed apply reverse nonequlibrium molecular dynamics simulations (RNEMD) to…