This project within the SE2A Cluster is a subproject of “Fundamentals of ElectroFuel Synthesis for Avation”, which is aimed at laying the groundwork of electrochemical synthesis for the systematic and tailored generation of liquid aviation fuels.
The reaction kinetics of (bio-) electrochemical synthesis are affected by microstructural properties in the adsorbed layers at electrodes, and by the diffusivity of the different moieties. Therefore, this project is aimed at gaining an atomic-level understanding of the specific interactions of the electrode materials with different compounds in the (bio-) electro-chemical reaction system by comprehensive MD simulation studies. The simulation results are related to observations from experiment to identify relevant interaction patters and molecular determinants, and to correlate the structural and dynamic properties of the reaction system to the preferred reaction pathway of the (bio-) electrochemical reaction system. From this, we will deduce recommendations regarding an optimized, tailor made (bio-) electrochemical fuel synthesis.
Poster presented on the International Workshop on Molecular Modeling and Simulation 2021
