MKM - Microkinetic Modelling Software
Rapid Catalyst Discovery
We believe that the discovery of catalysts for new reactions can be significantly accelerated by comprehensive micro-kinetic computer modelling of experimental data including data from other sources and data for failed catalysts. The information obtained from the modelling is then used in the design and preparation of new candidate catalysts and in the planning of new kinetic measurements.
In our approach the analysis of experimental data will start with the proposal of a series of reaction mechanisms. Micro-kinetic models are derived for each model and parameters in the models are fitted using genetic or evolutionary algorithms. Using computer software to employ micro-kinetic models as fitting functions makes it obvious how we can build mathematical, physical and chemical information into the models and utilize data from other sources such as spectroscopy, isotopic labelling, and DFT calculations.
The preparation of each new chemical sample is based on results obtained from the analysis of all prior information and data. This ensures that we iteratively work our way towards the discovery of an active catalyst or - in the worst case - solid evidence that the desired catalyst does not exist.
The details of each additional measurement are based on an analysis of all prior information using computer software. If we were to employ a fixed measurement model we might overlook good catalysts and we would certainly waste much time collecting data for poor chemical catalysts.