Chemical reaction

The reaction mechanism of chemical reactions is often unknown. A synthesis can be efficiently improved by trial and error or by the combination of simulations and experiments.

With reaction mechanism analysis, the understanding of the synthesis is significantly increased, thus enabling a knowledge-based optimization of the conversion and the selectivity.

For this, we determine the thermodynamic data for possible individual reaction steps of the chemical reactions. From these data, we identify the reaction steps that can be optimized and how to avoid side reactions.

Virtual screening

By investigating systematic changes in reaction conditions, catalysts, functional materials or mixtures of materials we can identify promising changes even before the cost- and time-intensive synthesis, characterization, testing and instrumental analysis have to be carried out in a laboratory.

Through high-throughput virtual screenings, we are capable of analyzing hundreds of reactions or thousands of materials in multiple dimensions and of determining the interaction between different variations in the same system. Often only the combination of several changes causes the desired effect.

Artificial intelligence

Due to the increase in processable data, the identification of a correlation with the reaction or material property can become too complex for humans to achieve reproducible and objective assessments within a reasonable period of time.

With the help of our own developed "chemical intelligence", we can analyze large amounts of data and make predictions about promising changes of the system.

Example: New Process

Thanks to our extensive technological capabilities and, in particular, many years of experience in the field of catalysis, we are able to rethink the production of target molecules in a very short time.

In order to be able to present this to the outside world by means of a concrete example, we have chosen one of the difficult tasks that a customer would not trust us to do successfully. A brand new sustainable production of methanol.

We succeeded in doing this in a very short time. In only a few weeks and selected experiments of our partners in the laboratory, we succeeded in developing a new approach for a new methanol production starting on basic physical properties without experiments.