Publisher DOI: 10.1146/annurev-chembioeng-060817-084141
Title: Molecular modelling for reactor design
Language: English
Authors: Keil, Frerich 
Keywords: chemical reactor;heterogeneous catalysis;molecular modelling;multiscale modelling
Issue Date: 2018
Source: Annual Review of Chemical and Biomolecular Engineering (9): 201-227 (2018)
Journal or Series Name: Annual review of chemical and biomolecular engineering 
Abstract (english): 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.
ISSN: 1947-5446
Institute: Chemische Reaktionstechnik V-2 
Type: (wissenschaftlicher) Artikel
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