Digitalization and computer codes
A very strong focus of the group is on the development of models and computer codes for the description and numerical simulation in reaction engineering and catalysis. In academia and industry world-wide, software packages such as DETCHEM and CaRMeN (www.detchem.de), arising from our group, are used for the development of novel and optimization of operating conditions of existing processes in sectors such as chemistry, transport, and energy. Our current focus is on developing digital twins, efficient research data management, and artificial intelligence tools.
Detailed chemistry models in CFD with DETCHEM
Monte-Carlo-simulation of catalytic reactions with MoCKa
The advances in density functional theory (DFT) made it possible to calculate the vibrational frequencies and peak intensities of adsorbates on extended heterogeneous ...
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Adacta is a research data management (RDM) system developed as part of the NFDI4cat project. Adacta's primary design goal is to store research datain a way that is easily understandable and traceable by creating a digital twin...
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