Computer simulations of complex fluids

In the Research Group of Molecular and Mesoscopic Modelling, we study complex fluids in bulk and (nano)confinement, both in and out of equilibrium. We employ a range of atomistic and coarse-grained computer simulation methods. These simulations complement experimental tools by providing molecular-level insights into complex systems and bridging the gap between microscopic and macroscopic behavior. Consequently, computer simulations find numerous applications in chemical and materials engineering.

This talk focuses primarily on self-assembly in surfactant and polymer solutions (both neutral and polyelectrolyte), exploring the formation and structures of micelles, core-shell aggregates, and bilayers and their interactions with surfaces. These systems are crucial in various fields, including medicine (e.g., targeted drug delivery), environmental applications (e.g., pollutant removal), and cosmetics.