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Olefin Ring‐closing Metathesis under Spatial Confinement: Morphology−Transport Relationships [in press]

Tallarek, Ulrich; Hochstrasser, Janika; Ziegler, Felix; Huang, Xiaohui; Kübel, Christian; Buchmeiser, Michael R.

Spatial confinement effects on hindered transport in mesoporous silica particles are quantified using reconstructions of their morphology obtained by electron tomography as geometrical models in direct diffusion simulations for passive, finite‐size tracers. We monitor accessible porosity and effective diffusion coefficients resulting from steric and hydrodynamic interactions between tracers and pore space confinement as a function of λ=d$_{tracer}$/d$_{meso}$, the ratio of tracer to mean mesopore size. For λ=0, pointlike tracers reproduce the true diffusive tortuosities. For λ>0, derived hindrance factors quantify the extent to which diffusion through the materials is hindered compared with free diffusion in the bulk liquid. Morphology‐transport relationships are then discussed with respect to the immobilization, formation, and transport of key molecular species in the ring‐closing metathesis of an α,ω‐diene to macro(mono)cyclization product and oligomer, with a 2nd‐generation Hoveyda‐Grubbs type catalyst immobilized inside the mesopores of the particles.

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Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Karlsruhe Nano Micro Facility (KNMF)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2020
Sprache Englisch
Identifikator ISSN: 1867-3880, 1867-3899
KITopen-ID: 1000127973
HGF-Programm 43.22.02 (POF III, LK 01) Nanocatalysis
Erschienen in ChemCatChem
Verlag Wiley-VCH Verlag
Vorab online veröffentlicht am 02.10.2020
Schlagwörter 2020-024-029294, TEM
Nachgewiesen in Web of Science
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