Related papers: Atomic Scale Design and Three-Dimensional Simulati…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
I review the advancements of atomic scale nanoelectronics towards quantum neuromorphics. First, I summarize the key properties of elementary combinations of few neurons, namely long-- and short--term plasticity, spike-timing dependent…
The complexity of droplet microfluidics grows by implementing parallel processes and multiple functionalities on a single device. This poses a challenge to the engineer designing the microfluidic networks. In today's design processes, the…
Modeling of fluid flows requires corresponding adequate and effective approaches that would account for multiscale nature of the considered physics. Despite the tremendous growth of computational power in the past decades, modeling of fluid…
Theoretical treatments of tunneling in electronic devices are often based on one-dimensional (1D) approximations. Here we show that for many nanoscale devices, such as widely studied semiconductor gate-defined quantum dots, 1D…
Atomic scale nanowires attract enormous interest in a wide range of fields. On the one hand, due to their quasi-one-dimensional nature, they can act as a experimental testbed for exotic physics: Peierls instability, charge density waves,…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
The nanoscopic mass and charge distribution within the double layer at electrified interfaces plays a key role in electrochemical phenomena of huge technological relevance for energy production and conversion. However, in spite of its…
The behavior of a confined spherical symmetric anomalous fluid under high external pressure was studied with Molecular Dynamics simulations. The fluid is modeled by a ore-softened potential with two characteristic length scales, which in…
Surface nanobubbles are nanoscopic spherical-cap shaped gaseous domains on immersed substrates which are stable, even for days. After the stability of a {\it single} surface nanobubble has been theoretically explained, i.e. contact line…
Large-scale molecular dynamics simulations are used to simulate a layer of nanoparticles diffusing on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by…
(Abbreviated) In this paper we report on the development of a multiscale method for simulating complex liquid-liquid systems such as water in contact with oil containing asphaltenes. We consider simulations where water drops covered with…
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably different from bulk, as shown e.g., by the anomalously low…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Iontronics combines ions as charge carriers with electronic-like operations, enabling unique information processing, chemical regulation, and enhanced bio-integrability. Standard simulation tools encounter difficulties in effectively…
Particle methods are less computationally efficient than grid based numerical solution of the Navier Stokes equation. However, they have important advantages including rigorous mass conservation, momentum conservation and isotropy. In…
Three-dimensional atomic force microscopy (3D-AFM) has been a powerful tool to probe the atomic-scale structure of solid-liquid interfaces. As a nanoprobe moves along the 3D volume of interfacial liquid, the probe-sample interaction force…
This article presents a multi-physics methodology for the numerical simulation of physical systems that involve the non-linear interaction of multi-phase reactive fluids and elastoplastic solids, inducing high strain-rates and high…
The recent emergence of lead-halide perovskites as active layer materials for thin film semiconductor devices including solar cells, light emitting diodes, and memristors has motivated the development of several new drift-diffusion models…