Supramolecular aggregation in solution
Supramolecular aggregation of complex molecules in simple solvents is of fundamental importance in nature where DNA assembles into helices or lipid bilayers form cell membranes. In technological applications, organic semi-conductors such as perylene can form stacks leading to efficient energy transport in organic solar cells. In both situations, the aggregation process cannot be understood by solute properties alone. Instead, the complex interaction between solvent molecules such as water and the solute needs to be understood.
Here we use Molecular Dynamics simulations to investigate such aggregation processes, mainly in the context of organic solar cells and often in close collaboration with our partners from chemistry and experimental physics.