Energetics and diffusion of butene isomers in channel zeolites from molecular dynamics simulations

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Abstract

We have investigated the minimum energy positions and the short time self-diffusion of butene isomers in 6 zeolite structures: TON, MTT, MEL, MFI, FER, and HEU. The minimum energy positions, and the corresponding interaction energies, reflect essentially the steric interaction between the guest molecule and the host zeolite walls. It is shown that in all structures except zeolite TON, trans-2-butene diffuses faster than the other isomers, while in all cases except for TON and MTT, the diffusion of isobutene could not be followed during a 200 ps molecular dynamics run. In zeolite TON the ratio of isobutene versus linear butene self-diffusion is larger than in the other zeolites, which indicates that in this particular structure, diffusion is probably not the rate-limiting process to butene isomerization.
Original languageEnglish
Pages (from-to)165-176
Number of pages12
JournalJournal of Molecular Catalysis A: Chemical
Volume119
DOIs
Publication statusPublished - 23 May 1997

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Zeolites
butenes
Butenes
zeolites
Isomers
Molecular dynamics
isomers
molecular dynamics
Computer simulation
simulation
Isomerization
isomerization
energy
interactions
Molecules
butylene
molecules

Cite this

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title = "Energetics and diffusion of butene isomers in channel zeolites from molecular dynamics simulations",
abstract = "We have investigated the minimum energy positions and the short time self-diffusion of butene isomers in 6 zeolite structures: TON, MTT, MEL, MFI, FER, and HEU. The minimum energy positions, and the corresponding interaction energies, reflect essentially the steric interaction between the guest molecule and the host zeolite walls. It is shown that in all structures except zeolite TON, trans-2-butene diffuses faster than the other isomers, while in all cases except for TON and MTT, the diffusion of isobutene could not be followed during a 200 ps molecular dynamics run. In zeolite TON the ratio of isobutene versus linear butene self-diffusion is larger than in the other zeolites, which indicates that in this particular structure, diffusion is probably not the rate-limiting process to butene isomerization.",
author = "F. Jousse and Laurence Leherte and D.P. Vercauteren",
note = "Copyright 2004 Elsevier Science B.V., Amsterdam. All rights reserved.",
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T1 - Energetics and diffusion of butene isomers in channel zeolites from molecular dynamics simulations

AU - Jousse, F.

AU - Leherte, Laurence

AU - Vercauteren, D.P.

N1 - Copyright 2004 Elsevier Science B.V., Amsterdam. All rights reserved.

PY - 1997/5/23

Y1 - 1997/5/23

N2 - We have investigated the minimum energy positions and the short time self-diffusion of butene isomers in 6 zeolite structures: TON, MTT, MEL, MFI, FER, and HEU. The minimum energy positions, and the corresponding interaction energies, reflect essentially the steric interaction between the guest molecule and the host zeolite walls. It is shown that in all structures except zeolite TON, trans-2-butene diffuses faster than the other isomers, while in all cases except for TON and MTT, the diffusion of isobutene could not be followed during a 200 ps molecular dynamics run. In zeolite TON the ratio of isobutene versus linear butene self-diffusion is larger than in the other zeolites, which indicates that in this particular structure, diffusion is probably not the rate-limiting process to butene isomerization.

AB - We have investigated the minimum energy positions and the short time self-diffusion of butene isomers in 6 zeolite structures: TON, MTT, MEL, MFI, FER, and HEU. The minimum energy positions, and the corresponding interaction energies, reflect essentially the steric interaction between the guest molecule and the host zeolite walls. It is shown that in all structures except zeolite TON, trans-2-butene diffuses faster than the other isomers, while in all cases except for TON and MTT, the diffusion of isobutene could not be followed during a 200 ps molecular dynamics run. In zeolite TON the ratio of isobutene versus linear butene self-diffusion is larger than in the other zeolites, which indicates that in this particular structure, diffusion is probably not the rate-limiting process to butene isomerization.

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