Computer Simulations

The theoretical understanding of these polymer membranes is, however, still incomplete. Two researchers from Helmholtz-Zentrum Hereon and the University of Göttingen now present a study, published in the renowned science journal Chemical Reviews, that identifies these gaps in knowledge and shows pro more

Finding the best material composition among thousands of possibilities is like looking for a needle in a haystack. An international team is combining computer simulations and high-throughput experiments to do this. Catalysts consisting of at least five chemical elements could be the key to overcomin more

Since the discovery of graphene, two-​dimensional materials have been the focus of materials research. Among other things, they could be used to build tiny, high-​performance transistors. Researchers at ETH Zurich and EPF Lausanne have now simulated and evaluated one hundred possible materials for t 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