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Data Driven Molecular Modelling for Reactor Design (3E013419)

Chemical reactor design and optimization based on insights and data on a molecular level can become reality in the coming decade. Multiscale simulations including all elementary reaction steps in a full microkinetic model, with information on catalyst str

Date:1 Oct 2019  →  Today
Keywords:Automatic kinetic model generation, Oxidative coupling of methane, Automatic DFT calculations