Computer Simulations

Hamburg scientists’ theory of polaritonically amplified energy transfer over long distances between molecules paves the way for a new level of chemical engineering and ‘spooky chemistry’. Scientists from the Theory Department of the Max Planck Institute for the Structure and Dynamics of Matter (MPS more

Scientists from the Theory Department of the Max Planck Institute for the Structure and Dynamics of Matter (MPSD) at the Center for Free-Electron Laser Science (CFEL) in Hamburg have shown through theoretical calculations and computer simulations that the force between electrons and lattice distorti more

An unusually complex form of one of the most abundant chemical elements on Earth has been revealed in the lab for the first time. Researchers created a crystallised version of nitrogen - which at normal conditions is the main constituent of air - by subjecting it to extreme pressures and temperature 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