Computer Simulations

Nanocatalysts made of gold nanoparticles dispersed on metal oxides are very promising for the industrial, selective oxidation of compounds, including alcohols, into valuable chemicals. They show high catalytic activity, particularly in aqueous solution. A team of researchers from Ruhr-Universität Bo more

Researchers at ETH have provided the first theoretical explanation for how electrical current is conducted in semiconductors made of nanocrystals. In the future, this could lead to the development of new sensors, lasers or LEDs for TV screens. A few years ago, we were introduced to TV screens featur more

Computational catalysis, a field that simulates and accelerates the discovery of catalysts for chemicals production, has largely been limited to simulations of idealized catalyst structures that do not necessarily represent structures under realistic reaction conditions. New research from the Univer more

Scattering structure factors provide essential insight into material properties and are routinely obtained in experiments, computer simulations, and theoretical analyses. Different approaches favor different geometries of the material. In case of lipid bilayers, scattering experiments can be perform more

Lubricant films under extreme confinement at nanometer scales play a crucial role in lubrication engineering. Improved understanding of squeezing and friction behaviors of such ultrathin films can lead to strategies for preventing surface failure and efficient national energy usage. Through computer more

Computer simulations are a useful tool to explore the effects of interactions and structure of surfactants on interfacial microstructure and properties. Starting with “molecular-level”, three-dimensional reference systems of short amphiphilic surfactants at fluid–fluid interfaces, we here derive eff more