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Disorder, though naturally present in experimental samples and strongly influencing a wide range of material phenomena, remains underexplored in first-principles studies due to the computational cost of sampling the large supercell and…
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…
Surface charges play a fundamental role in physics and chemistry, particularly in shaping the catalytic properties of nanomaterials. Tracking nanoscale surface charge dynamics remains challenging due to the involved length and time scales.…
Quantifying the nanomechanical properties of soft-matter using multi-frequency atomic force microscopy (AFM) is crucial for studying the performance of polymers, ultra-thin coatings, and biological systems. Such characterization processes…
The length dependence of the thermal conductivity over more than two decades is systematically studied for a range of materials, interatomic potentials and temperatures, by the atomistic approach-to-equilibrium molecular dynamics method…
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…
Most properties of solid materials are defined by their internal electric field and charge density distributions which so far are difficult to measure with high spatial resolution. Especially for 2D materials, the atomic electric fields…
Devices made from two dimensional materials such as graphene and transition metal dichalcogenides exhibit remarkable electronic properties of interest to many subdisciplines of nanoscience. Owing to their 2D nature, their quality is highly…
We investigate the electrostatic interactions between two charged anisotropic conductors using a combination of asymptotic and numerical methods. For widely separated particles, we employ the method of reflections to analyze the…
We report on the application of Atomic Force Microscopy (AFM) for studying the Field Emission (FE) properties of a dense array of long and vertically quasi-aligned multi-walled carbon nanotubes grown by catalytic Chemical Vapor Deposition…
We study the temperature-dependent corrections to the conductance due to electron-electron (e-e) interactions in clean two-dimensional conductors, such as lightly doped graphene or other Dirac matter. We use semiclassical Boltzmann kinetic…
Electrostatic forces are among the most common interactions in nature and omnipresent at the nanoscale. Scanning probe methods represent a formidable approach to study these interactions locally. The lateral resolution of such images is,…
The functional properties of many technological surfaces in biotechnology, electronics, and mechanical engineering depend to a large degree on the individual features of their nanoscale surface texture, which in turn are a function of the…
Amplitude-modulation atomic force microscopy (AM-AFM) measures nanoscale surface structures by detecting changes in the cantilever oscillation amplitude, contributing to materials research. AM-AFM can non-destructively observe fragile…
The interaction between a rapidly oscillating atomic force microscope tip and a soft material surface is described using both elastic and viscous forces with a moving surface model. We derive the simplest form of this model, motivating it…
Thin-film transistors (TFTs) represent a wide-spread tool to determine the charge-carrier mobility of materials. Mobilities and further transistor parameters like contact resistances are commonly extracted from the electrical…
We report a general macroscopic theory for the electrodynamic response of semi-infinite metals (SIMs). The theory includes the hitherto overlooked capacitive effects due to the finite spatial extension of a surface. The basic structure of…
The description of hydrodynamic interactions between a particle and the surrounding liquid, down to the nanometer scale, is of primary importance since confined liquids are ubiquitous in many natural and technological situations. In this…
We consider the millimeter-wave electrodynamics specific to quasi-two-dimensional conductors and superconductors based on the organic donor molecule BEDT-TTF. Using realistic physical parameters, we examine the current polarizations that…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…