Computational Study of Confinement Effects in Molecular Heterogeneous Catalysis

Hamzeh Kraus, Julia Rybka, Ulrich Tallarek and Niels Hansen ()
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Hamzeh Kraus: University of Stuttgart, Institute of Thermodynamics and Thermal Process Engineering
Julia Rybka: Philipps-Universität Marburg, Department of Chemistry
Ulrich Tallarek: Philipps-Universität Marburg, Department of Chemistry
Niels Hansen: University of Stuttgart, Institute of Thermodynamics and Thermal Process Engineering

A chapter in High Performance Computing in Science and Engineering '20, 2021, pp 101-114 from Springer

Abstract: Abstract The properties of fluid mixtures composed of solvent, reactant and product molecules within functionalized mesoporous materials and the local composition of reacting species around the catalytically active complex anchored covalently inside the inner pore space are important factors determining the activity of catalytic reactions in confined geometries. Here, a computational approach based on classical molecular dynamics simulations is presented, allowing to investigate a catalyst immobilization strategy for a ring-closing metathesis reaction ahead of its experimental realization. The simulations show that using epoxide groups as immobilization sites leads to a spatial distribution of reactant and product molecules that appears to be counterproductive to a desired confinement effect.

Keywords: Mesopores; Confinement; Catalysis (search for similar items in EconPapers)
Date: 2021
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-030-80602-6_7

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DOI: 10.1007/978-3-030-80602-6_7

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