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Catalytic conversion in nanoporous materials: Concentration oscillations and spatial correlations due to inhibited transport and intermolecular interactions

TitleCatalytic conversion in nanoporous materials: Concentration oscillations and spatial correlations due to inhibited transport and intermolecular interactions
Publication TypeJournal Article
Year of Publication2016
AuthorsGarcia, A, Evans, JW
JournalJournal of Chemical Physics
Volume145
Pagination174705
Date Published11
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000388105100034
Keywordschemistry, kinetics, lattice, models, permeation, physics, pores, simulation, single-file diffusion, systems, zeolite
Abstract

transport into appropriate reaction-diffusion equations. These equations accurately describe both shorter-range concentration oscillations near the pore opening and the longer-range mesoscale variation of concentration profiles in the pore (and thus also describe reaction yield). Success of the analytic theory is validated by comparison with a precise kinetic Monte Carlo simulation of an appropriate molecular-level stochastic reaction-diffusion model. This work elucidates unconventional chemical kinetics in interacting confined systems. Published by AIP Publishing.

DOI10.1063/1.4966543
Custom 1

Chemical Physics

Alternate JournalJ. Chem. Phys.