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Molecular modelling for reactor design
Publikationstyp
Journal Article
Date Issued
2018
Sprache
English
Author(s)
Keil, Frerich
Institut
TORE-URI
Volume
9
Start Page
201
End Page
227
Citation
Annual Review of Chemical and Biomolecular Engineering (9): 201-227 (2018)
Publisher DOI
Scopus ID
Chemical reactor modelling based on insights and data on a molecular level has become reality over the last few years. Multiscale models describing elementary reaction steps and full microkinetic schemes, pore structures, multicomponent adsorption and diffusion inside pores, and entire reactors have been presented. Quantum mechanical (QM) approaches, molecular simulations (Monte Carlo and molecular dynamics), and continuum equations have been employed for this purpose. Some recent developments in these approaches are presented, in particular time-dependent QM methods, calculation of van der Waals forces, new approaches for force field generation, automatic setup of reaction schemes, and pore modelling. Multiscale simulations are discussed. Applications of these approaches to heterogeneous catalysis are demonstrated for examples that have found growing interest over the last few years, such as metal-port interactions,luence of pore geometry on reactions, noncovalent bonding, reaction dynamics, dynamic changes in catalyst nanoparticle structure, electrocatalysis, solvent effects in catalysis, and multiscale modelling.
Subjects
chemical reactor
heterogeneous catalysis
molecular modelling
multiscale modelling