The recently established group of Nancy Forero-Martinez focuses on multiscale computer simulations of soft materials combining quantum, classical and coarse-grained methods. Systems and phenomena of interest include thermodynamic, structural and chemical properties of polymers and ionic liquids, as well as electronic, optical and thermodynamic properties of semiconducting nanoparticles.

The group of Friederike Schmid has expertise in coarse-grained simulations of large molecules and soft matter systems such as polymers and self-assembling amphiphilic systems, as well as with simulations of flow and transport phenomena in electrolyte solutions. As the spokesperson of a transregional collaborative research centre on “Multiscale simulation methods for soft matter systems” (CRC-TRR 146) Friederike Schmid will also bring her expertise in multiscale modelling strategies in general.

TP10 aims to develop a computational tool to assist, guide and interpret experimental studies on electro-organic flow cells. Initially, we will focus on a prototypical cell consisting of graphite electrodes and acetonitrile-based electrolytes for the domino-oxidation-reduction sequence to synthesise nitriles from aldoximes. In parallel, we will benefit from discussions and collaborations aiming at a more realistic and up-to-date computational modelling.