Diffusion and Adsorption of 2-Methylpentane and 3-Methylpentane in MFI-Type Zeolite Crystals

Patricia Seidel; Kaihang Shi; Christian Chmelik; Michael Goepel; Roger Gläser; Randall Q. Snurr; Jörg Kärger

doi:10.1021/acs.jpcc.6c02168

Diffusion and Adsorption of 2-Methylpentane and 3-Methylpentane in MFI-Type Zeolite Crystals

Patricia Seidel
, Kaihang Shi
, Christian Chmelik
, Michael Goepel
, Roger Gläser
, Randall Q. Snurr
, Jörg Kärger

Department of Chemical and Biological Engineering

Leipzig University
Northwestern University

Research output: Contribution to journal › Article › peer-review

Abstract

Due to the intimate contact of guest molecules with the inner surface of microporous adsorbents, slight changes in the structure of the guest molecules may lead to remarkable changes in their microdynamics. As an impressive example, in this work, diffusion measurements via IR microimaging (IRM) show that the transport diffusivity of 2-methylpentane (2MP) exceeds the value attained for 3-methylpentane (3MP) by a factor of 2–4.5 in silicalite-1, an MFI-type zeolite crystal and a technically relevant porous host system. This experimental finding is rationalized by comparison with the outcome of dynamically corrected transition state theory (dcTST) simulations.

Original language	English
Pages (from-to)	7242-7252
Number of pages	11
Journal	Journal of Physical Chemistry C
Volume	130
Issue number	20
DOIs	https://doi.org/10.1021/acs.jpcc.6c02168
State	Published - May 21 2026

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title = "Diffusion and Adsorption of 2-Methylpentane and 3-Methylpentane in MFI-Type Zeolite Crystals",

abstract = "Due to the intimate contact of guest molecules with the inner surface of microporous adsorbents, slight changes in the structure of the guest molecules may lead to remarkable changes in their microdynamics. As an impressive example, in this work, diffusion measurements via IR microimaging (IRM) show that the transport diffusivity of 2-methylpentane (2MP) exceeds the value attained for 3-methylpentane (3MP) by a factor of 2{\textendash}4.5 in silicalite-1, an MFI-type zeolite crystal and a technically relevant porous host system. This experimental finding is rationalized by comparison with the outcome of dynamically corrected transition state theory (dcTST) simulations.",

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doi = "10.1021/acs.jpcc.6c02168",

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T1 - Diffusion and Adsorption of 2-Methylpentane and 3-Methylpentane in MFI-Type Zeolite Crystals

AU - Seidel, Patricia

AU - Shi, Kaihang

AU - Chmelik, Christian

AU - Goepel, Michael

AU - Gläser, Roger

AU - Snurr, Randall Q.

AU - Kärger, Jörg

PY - 2026/5/21

Y1 - 2026/5/21

N2 - Due to the intimate contact of guest molecules with the inner surface of microporous adsorbents, slight changes in the structure of the guest molecules may lead to remarkable changes in their microdynamics. As an impressive example, in this work, diffusion measurements via IR microimaging (IRM) show that the transport diffusivity of 2-methylpentane (2MP) exceeds the value attained for 3-methylpentane (3MP) by a factor of 2–4.5 in silicalite-1, an MFI-type zeolite crystal and a technically relevant porous host system. This experimental finding is rationalized by comparison with the outcome of dynamically corrected transition state theory (dcTST) simulations.

AB - Due to the intimate contact of guest molecules with the inner surface of microporous adsorbents, slight changes in the structure of the guest molecules may lead to remarkable changes in their microdynamics. As an impressive example, in this work, diffusion measurements via IR microimaging (IRM) show that the transport diffusivity of 2-methylpentane (2MP) exceeds the value attained for 3-methylpentane (3MP) by a factor of 2–4.5 in silicalite-1, an MFI-type zeolite crystal and a technically relevant porous host system. This experimental finding is rationalized by comparison with the outcome of dynamically corrected transition state theory (dcTST) simulations.

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DO - 10.1021/acs.jpcc.6c02168

M3 - Article

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SN - 1932-7447

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SP - 7242

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JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 20

ER -

Diffusion and Adsorption of 2-Methylpentane and 3-Methylpentane in MFI-Type Zeolite Crystals

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