Related papers: Early steps in the formation of the interface betw…
Water/solid interfaces are relevant to a broad range of physicochemical phenomena and technological processes such as corrosion, lubrication, heterogeneous catalysis and electrochemistry. Although many fields have contributed to rapid…
Break junctions provide tip-shaped contact electrodes that are fundamental components of nano and molecular electronics. However, the fabrication of break junctions remains notoriously time-consuming and difficult to parallelize. Here we…
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…
We present a mesoscale representation of near-contact interactions between colliding droplets which permits to reach up to the scale of full microfluidic devices, where such droplets are produced. The method is demonstrated for the case of…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
Tailoring the nanomorphology of organic photoactive layers through a specialized chain of processing steps is an imperative challenge on the path towards reliable and performant organic electronic manufacturing. This hurdle generally proves…
Finding proper collective variables for complex systems and processes is one of the most challenging tasks in simulations, which limits the interpretation of experimental and simulated data and the application of enhanced sampling…
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…
A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab-initio electronic structure methods and applied to realistic models of metallic wires and break-junctions of sodium and gold. The method is…
We map molecular dynamics simulations of fluid-fluid interfaces onto mesoscale continuum theories for partially miscible fluids. Unlike most previous work, we examine not only the interface order parameter and density profiles, but also the…
The technology problems of fabricating different, nanometers sized gold particles in the layered composites like light-sensitive chalcogenide glass/gold nanoparticles/transparent substrate or titanium/titanium oxide/gold nanoparticles were…
This paper introduces a new method to perform signal processing using cells or atoms to synthesize variation in digital data stored in optical format. Interfacing small-scale biological or chemical systems with information stored on CD, DVD…
Metallic nanoclusters displaying electronic shell structure exhibit the special feature of a correlation between their geometry and the number of delocalized electrons . Their shape evolution can be described as a quantum oscillation…
The vapor-liquid-solid (VLS) method is considered a plausible technique for synthesizing germanium (Ge) nanostructures (e.g. nanowires), which have a broad range of applications due to their unique electronic properties and intrinsic…
Thermodynamic equilibrium can be sometimes reached at the interaction between metal and oxide melts in high temperature welding and metallurgical processes. Calculation of equilibrium phase composition is also one of the stages (along with…
Low-temperature scanning tunneling microscopy is used here to study dynamic bonding of gold atoms on surfaces under low coordination conditions. In the experiments, using an atomically-sharp gold tip, a gold adatom is deposited onto a gold…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence,…
Deep subwavelength integration of high-definition plasmonic nanostructures is of key importance for the development of future optical nanocircuitry for high-speed communication, quantum computation and lab-on-a-chip applications. So far the…