Mobility and separation of linear and branched C5 alkanes in UiO-66 (Zr) probed by 2H NMR and MD simulations

Author:

Khudozhitkov Alexander E.12ORCID,Plekhanov Mikhail S.2,Arzumanov Sergei S.1ORCID,Kolokolov Daniil I.1ORCID,Stepanov Alexander G.1ORCID

Affiliation:

1. Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences, Prospekt Akademika Lavrentieva 5, Novosibirsk 630090, Russia

2. Novosibirsk State University, Pirogova Street 2, Novosibirsk 630090, Russia

Abstract

Kinetic and thermodynamic separation of n-pentane and isopentane isomers by a dehydroxylated UiO-66 (Zr) metal–organic framework is explored using 2H NMR coupled with molecular dynamics (MD, GCMC MD) simulations.

Funder

Ministry of Science and Higher Education of the Russian Federation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference39 articles.

1. Isomerization of n-C5/C6 Bioparaffins to Gasoline Components with High Octane Number

2. Isomerization of light alkanes catalyzed by ionic liquids: An analysis of process parameters

3. T.-S.Chou , ExxonMobil Oil Corp., US Pat. , WO1993011090A1, 1992

4. Separation of alkane and alkene mixtures by metal–organic frameworks

5. N. Y.Chen , T. F.Degnan and C. M.Smith , Molecular Transport and Reactions in Zeolites. Design and Application of Shape Selective Catalysts , VCH Publishers, Inc ., Weinheim , 1994

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