Multiscale Molecular Methods in Applied Chemistry

Volume 307 of the series Topics in Current Chemistry pp 69-107


Multiscale Modelling in Computational Heterogeneous Catalysis

  • F. J. KeilAffiliated withChemical Reaction Engineering, TU Hamburg-Harburg Email author 

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The goal of multiscale modelling of heterogeneous catalytic reactors is the prediction of all steps, starting from the reaction mechanism at the active centre, the rates of reaction, adsorption and diffusion processes inside the porous system of the catalyst support, based on first principles, quantum chemistry, force field simulations and macroscopic differential equations. The progress in these fields of research will be presented, including linking models between the various levels of description. Alkylation of benzene will be used as an example to demonstrate the various approaches from the active centre to the reactor.


Computational heterogeneous catalysis Molecular dynamics Monte Carlo Multiscale modelling Quantum chemistry