Applied Quantum Chemistry for Engineers

 

Due to the restriction related to COVID-19, the lecture „Applied Quantum Chemistry“ will take place in the following form until it can take place in the usual form:

I have stored links to recordings of older lectures in RWTH moodle (at “Announcements”). Please study the respective recording before the lecture date. “Study” means you should think about the content and formulate questions, if anything in the lecture is unclear.
We will have a skype or zoom conference at the lecture time (see RWTH model for details). Then you can ask your questions and after that, I will start a discussion on the topics covered.
Directly after this discussion, the tutorials will take place. Please study the problem and prepare questions as well. The tutorials scheduled for Fridays will not take place. This procedure should not increase you workload (You will now have to spent some time on preparation, but there is no separate date for tutorials and you will have to study less after the lectures)

 

Various computer simulation technologies are used in mechanical and chemical engineering. One of these are quantum mechanical simulations which presently show increasing usage in academic and industrial research, mainly in combustion and chemical engineering. They are used to compute molecular and thermodynamic properties based on molecular structure that have a high potential for the optimization and design of processes. Current applications are, among others: calculation of properties required to model lubrication, fuel injection, ignition and combustion as well as the design of solvents for the production of biofuels, the extraction of drug precursors, and in enzyme-catalyzed chemical reactions. This applied Quantum Mechanics lecture provides basic knowledge for engineers in a field dominates by natural scientists so for. Starting from the basics, we will introduce various methods, with a discussion of their strengths and weaknesses, suitable for all kinds of practically relevant problems. The tutorials will deal mainly with the usage of quantum mechanical software packages to compute the desired properties.

 

Lecture and Exercise

You can find the places, dates, and times of the lectures and tutorials at RWTHonline and in the respective learning room of RWTHmoodle .

 

Examination Information

There will be an oral exam. The date can be chosen.