Computer Simulations

New materials are needed to further reduce the size of electronic components and thus make devices such as laptops and smartphones faster and more efficient. Tiny nanostructures of the novel material graphene are promising in this respect. Graphene consists of a single layer of carbon atoms and, amo more

Metal complexes show a fascinating behavior in their interactions with light, which for example is utilized in organic light emitting diodes, solar cells, quantum computers, or even in cancer therapy. In many of these applications, the electron spin, a kind of inherent rotation of the electrons, pla more

Simulations from researchers in Japan provide new insights into the reactions occurring in solid-oxide fuel cells by using realistic atomic-scale models of the active site at the electrode based on microscope observations as the starting point. This better understanding could give clues on ways to i 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