All theory or what? Computational chemistry on the rise!

• Digitalization in research covers diverse applications: computational chemistry, process data acquisition, data mining and data analysis, as examples
• This enables faster and more targeted development
• Team of Performance Intermediates optimizes large-scale processes through modeling and simulation at a molecular level (computational chemistry)

Large goals are sometimes achieved faster and better if they are subdivided into small subgoals. This also applies to the optimization of large processes, such as the complex Verbund of Performance Intermediates: if one adjusts a screw, this also influences many others.

Therefore, first modelling and simulating the change of adjusting screw theoretically on the computer really helps. This is truly down to the level of quantum chemistry and the ab-initio approaches based on it, which analyze the properties of molecules and materials.

In this way, effects on existing processes or chemical phenomena can be tested - and then practically implemented in a target-oriented manner. Besides the calculation of thermodynamic quantities, where quantum chemistry is routinely used, the calculation of infrared and Raman spectra is also an important field. These are becoming more and more common, as spectroscopic methods are the essential process analytical tool in the field of digitalization of the Verbund and the pilot plants. By comparison with quantum-chemically calculated spectra, for example, previously unknown chemical bonds can be then identified.

Prof. Dr. Robert Franke, Head of Hydroformylation Research at Performance Intermediates, and mentor of the Evonik Foundation scholarship holders, is a thought leader. He explains: "In our laboratory, we continue tinkering and experimenting as before. But digitalization makes a lot of things easier and more efficient. And I am convinced that, research will be one of the biggest profiteers of digitalization. From rational prediction based on quantum mechanics, to database-supported heuristics based on artificial intelligence for product and process design, to digital integrated controlling of continuous systems. The potential is far from exhausted". This can also be proved through the successful research work of Lisa Warczinski, master student at the Ruhr-University Bochum, who was supervised by Prof. Dr. Robert Franke.

At the end of 2018 she even had been conferred the CIC Advancement Award of Computational Chemistry for her master’s thesis on "Heuristic estimation of the dynamic correlation energy: Research for the validation of a novel approach".

This prize is awarded for outstanding work, that touches on the scientific fields represented in the GDCh-Divison (Society of German Chemists) Computer in Chemistry (CIC), as well as represents a special achievement for the further development of the CIC field. Furthermore, the work has recently been published in a renowned journal.

That proves: knowledge creates future - knowledge sharing generates Power To Create! Are you interested in an exchange? Then please contact Prof. Dr. Robert Franke:
Mail robert.franke@evonik.com
Telephone: 0049 2365 49 2988