Vogt Lab

Astrochemistry:

Our objective is to investigate chemical and physical processes occurring on interstellar ices. To achieve this, we employ ab initio molecular dynamics to construct ice models that accurately reflect the harsh conditions of the interstellar medium. By leveraging wave function methods, density functional theory (DFT), and machine learning potentials, we explore various processes unfolding on icy-grain mantles. These processes encompass adsorption, diffusion, and reactivity of relevant interstellar molecules. Through the creation of the Binding Energy Evaluation Platform, we facilitate the automated computation of binding energy distributions on amorphous solid water. Our highly accurate binding energy values help improve current astrochemical models to predict correct freeze out ratios of interstellar molecules. Furthermore, we are focusing on studying the reactivity of crucial prebiotic species on our ice models. Our goal is to uncover reactive pathways leading to the formation of more intricate organic compounds that might have played a significant role in the emergence of life. Dr. Namrata Rani, Giulia Bovolenta and Gabriela Silva are currently working in this research line:

Ring-opening Polymerization:

Our objective is to elucidate the complexities of the ring-opening polymerization (ROP) mechanism applied to cyclic lactones, specifically for the synthesis of biodegradable polymers like polylactide (PLA). Employing Density Functional Theory (DFT), we delve into the potential energy landscape of these reactions, mapping out potential reaction pathways with an emphasis on enantioselective processes. Through this research, our aim is to gain profound insights into the enantioselective reaction mechanisms. These insights will, in collaboration with experimental groups, facilitate the proposition of innovative ROP initiators. Our PhD student Juan Garces is working in this research line.