Molecular Design

In our molecular design group, we build the bridge between molecules and processes. Our methods for computer-aided molecular design (CAMD) aim to choose the right molecules as the key to energy and chemical technologies: from catalysts in chemical conversion and working fluids in organic Rankine cycles to solvents and adsorbent materials for CO2 capture. Since the performance of these technologies is ultimately determined at the process level, our frameworks integrate molecular design with process optimization resulting in computer-aided molecular and process design (CAMPD). Here, we build on recent advances in molecular thermodynamics focussing on fluid theory and quantum chemistry. Our CAMPD frameworks have been applied widely to problems in energy and process engineering.

An essential element of our work is the integration of modeling with experiments. Here, we focus on analyzing the fundamental phenomena by miniaturized and automated experiments to rapidly characterize novel materials. We combine microfluidics and Raman microspectroscopy to study multicomponent phase equilibria and diffusion in fluids.

Contact: Philipp Rehner