Reaction Kinetics of Low-GWP Refrigerants from First Principles

Summary

Beschreibung Project Description Refrigerants with a high global warming potential (GWP) are being phased out, and low-GWP alternatives are taking their place. How these new molecules react in the gas phase is still not well understood. In this project you will use quantum chemistry to study these reactions. Your Tasks • ​ Run density functional theory (DFT) calculations in Gaussian to find the structures and energies of reactants, products and transition states, using Avogadro to build and visualise molecules. • Performing and Interpreting ab-initio calculations for gas-phase kinetics. • Work on a high-performance computing cluster and automate your workflow with simple scripts. • Analyse, document and present your results as a scientific thesis. Voraussetzungen Our Requirements • Master's student in chemistry or chemical engineering. • A good understanding of physical chemistry. • Some experience with Python, Linux and Latex is helpful but not required. • Familiarity with chemical kinetics, transition state theory or RRKM/master equation methods is a plus • No prior experience in quantum chemistry or statistical mechanics is needed. What matters is that you are curious, reliable and willing to learn. Additional information are provided in the attached PDF. Contact If you have questions or are interested in working with our team, please send your application to Siddha Sharma (siddha.sharma@tum.de).