MOLECULAR MODELLING TOOLS IN CATALYSIS

Bizeolcat: Ab Initio Multiscale Kinetic Studies

Olefins are among the most important structural building blocks for a plethora of chemical reaction products, including petrochemicals, biomaterials and pharmaceuticals. However, their chemistry and chemical reactions still offer a wide range of research fields that can be better implemented and understood thanks to molecular modelling tools. In particular, the catalysis over precious metal or metal oxide catalysts has been put forward as an alternative way route to thermal-, steam- and fluid catalytic cracking. Bizeolcat partners from the National Institute of Chemistry (Slovenia) have extensive expertise in Multiscale system modelling as a tool to theoretically understand those processes. In the past decade, kinetic simulations studies have evolved from a rudimentary measurement-complementing approach to a useful engineering environment. By means of simulations, it is possible to predict various experimentally obtained parameters, such as conversion, activity, and selectivity, but it can help to simulate trends, when changing applicative operating conditions, such as temperature or pressure, or even support us in the search for the type of materials, their geometrical properties and phases for better functional performance. On the other side, powerful computers are necessary to process the high number of variables and parameters needed for the simulation and of course that is a world where dynamics are...very fast!