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High-kinetic energy impacts between inorganic surfaces and molecular beams seeded by organics represent a fundamental case study in materials science, most notably when they activate chemical-physical processes leading to nanocrystals…
Plasmonic nanoparticles (NPs) hold tremendous promise for catalyzing light-driven chemical reactions. The conventionally assumed detrimental absorption loss from plasmon damping can now be harvested to drive chemical transformations of the…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
Nano-rippled graphene, a structurally modified graphene, presents a novel material with a large range of possible applications including sensors, electrodes, coatings, optoelectronics, spintronics and straintronics. In this work we have…
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…
Catalytic hydrogenation of graphite has recently attracted renewed attention, as a route for nano-patterning of graphene and to produce graphene nano-ribbons. These reports show that metallic nanoparticles etch surface layers of graphite,…
Both the dispersion state of nanoparticles (NPs) within polymer nanocomposites (PNCs) and the dynamical state of the polymer altered by the presence of the NP/polymer interfaces have a strong impact on the macroscopic properties of PNCs. In…
Graphene plasmons are able to become the fundermental of novel conceptual photonic devices, resulting from their unique characteristics containing excitation at room temperature and tunable spectral selectivity in different frequencies. The…
This thesis studies three kinds of mesoscopic systems and how one of their collective degrees of freedom is affected by a dissipative environment: a)Nanoelectromechanical systems based on semiconductor materials, and how surface friction…
Graphene as a single-atomic-layer material is fully exposed to environment and has therefore a great potential for creating of sensitive gas sensors. However, in order to realize this potential for different polluting gases, graphene has to…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
We show that the radiative heat flux between two nanoparticles can be significantly amplified when they are placed in proximity of a planar substrate supporting a surface resonance. The amplification factor goes beyond two orders of…
Colloidal gels assembled from nanoparticles (NPs) are a versatile class of soft network-based materials capable of rich dynamic, mechanical, and even optical or magnetic responses to stimuli. Understanding how their hierarchically organized…
Nanoparticle monolayer sheets are ultrathin inorganic-organic hybrid materials that combine highly controllable optical and electrical properties with mechanical flexibility and remarkable strength. Like other thin sheets, their low bending…
Graphene has recently attracted a great deal of interest in both academia and industry because of its unique electronic and optical properties [1,2], as well as its chemical, thermal, and mechanical properties. The superb characteristics of…
Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a…
Dielectric media are very promising for near-field radiative heat transfer (NFRHT) applications as these materials can thermally emit surface phonon polaritons (SPhPs) resulting in large and quasi-monochromatic heat fluxes. Near-field…
The small mass and atomic-scale thickness of graphene membranes make them highly suitable for nanoelectromechanical devices such as e.g. mass sensors, high frequency resonators or memory elements. Although only atomically thick, many of the…
Segregation at surfaces of metal-covalent binary liquids is often non-classical and in extreme cases such as AuSi, the surface crystallizes above the melting point. In this study, we employ atomic-scale computational frameworks to study the…
During the past half century, a major approximation was natural in the field of light-matter interaction: the point-dipole model. It was assumed that the wavelength is much larger than the size of the emitting atom or molecule, so that the…