As major nano-particules of Earth, clay minerals act as chemical sinks for micronutrients and for pollutants. Furthermore, clay minerals and clay-polymer nanocomposites are an emerging field in materials science and biotechnology. The goal of this PhD project is to improve the molecular-scale understanding of the retention mechanisms at the clay-mineral / water interface and, – on a more general scale - to advance atomistic simulations of mineral/fluid interface processes.

Ab initio simulation techniques based on density functional theory will be employed to elucidate the incorporation and sorption mechanism of Ni and Lu ion by swelling clay minerals. These simulations will be cross-benchmarked with advanced spectroscopic techniques and conventional batch sorption studies, which are provided by an associated postdoc project. To this end, you will test different approximations and DFT models, and calculate ab initio molecular dynamics trajectories for clay structures, and for adsorbed and incorporated Ni and Lu. You will also have the opportunity to participate in dedicated measurement campaigns at leading European synchrotron facilities (SLS (CH), ESRF (F)). You are expected to actively communicate the scientific results in peer-reviewed journals, workshops and national and international conferences.