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Using a break junction technique, we find a clear signature for the formation of conducting hybrid junctions composed of a single organic molecule (benzene, naphthalene or anthracene) connected to chains of platinum atoms. The hybrid…
In this work, we investigated the effect of knots in the thermal transport of graphene nanoribbons through non-equilibrium molecular dynamics simulations. We considered the cases of one, two, and three knots are present. Temperature jumps…
The vertical configuration is a powerful tool recently developed experimentally to investigate field effects in quasi 2D systems. Prototype graphene-based vertical tunneling transistors can achieve an extraordinary control over current…
Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…
We demonstrate control over heat flow in an N-terminal molecular junction. Using simple model Hamiltonians we show that the heat current through two terminals can be tuned, switched, and amplified, by the temperature and coupling parameters…
Investigating properties of phase change materials (PCMs) is an important issue due to their extensive use in heat storage systems and thermal regulation devices. Improvement of the efficiency of such systems should be based on a better…
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…
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…
It was recently suggested that molecular junctions would be excellent elements for efficient and high-power thermoelectric energy conversion devices. However, experimental measurements of thermoelectric conversion in molecular junctions…
This article covers thermodynamic, dynamic, and kinetic models that are suitable for the analysis of wetting, adsorption, and related interfacial phenomena in colloidal and multiphase systems. Particular emphasis is made on describing…
Understanding heat transfers in fibrous materials, particularly conduction, is a major challenge due to their heterogeneous and multiscale nature, and the unknown contribution of fiber-to-fiber contacts. In most previous modeling studies,…
Physics students now have access to interactive molecular dynamics simulations that can model and animate the motions of hundreds of particles, such as noble gas atoms, that attract each other weakly at short distances but repel strongly…
The electrical conductance of molecular junctions may strongly depend on the temperature, and weakly on molecular length, under two distinct mechanisms: phase-coherent resonant conduction, with charges proceeding via delocalized molecular…
The simplicity of single-molecule junctions based on direct bonding of a small molecule between two metallic electrodes make them an ideal system for the study of fundamental questions related to molecular electronics. Here we study the…
We report the results of an experimental study of thermal and magnetic properties of nanostructured ferrimagnetic iron oxide composites with graphene and graphite fillers synthesized via the current activated pressure assisted…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
To develop next-generation electronics and high efficiency energy-harvesting devices, it is crucial to understand how charge and heat are transported at the nanoscale. Metallic atomic-size contacts are ideal systems to probe the quantum…
Heat transfer at the liquid/solid interface, especially at the nanoscale, has enormous importance in nanofluids. This study investigates liquid/solid interfacial thermal resistance and structure of the formed molecular nanolayer around a…
Graphene-based membranes have been investigated as promising candidates for water filtration and gas separation applications. Experimental evidences have shown that graphene oxide can be impermeable to liquids, vapors and gases, while…
The viscosity of Graphene nano-sheet suspensions (GNS)and its behavior with temperature and concentration have been experimentally determined. A physical mechanism for the enhanced viscosity over the base fluids has been proposed for the…