Probing the dynamics and structure of confined benzene in MCM-41 based catalysts

Daniel Dervin; A. J. O'Malley; Marta Falkowska; Sarayute Chansai; Ian P. Silverwood; Chris Hardacre; C. R. A. Catlow

doi:10.1039/D0CP01196G

Probing the dynamics and structure of confined benzene in MCM-41 based catalysts

Daniel Dervin, A. J. O'Malley, Marta Falkowska, Sarayute Chansai, Ian P. Silverwood, Chris Hardacre, C. R. A. Catlow

CE - Academic & Research

Rutherford Appleton Laboratory

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

Abstract

A combination of Molecular Dynamics (MD) simulations and Quasielastic Neutron Scattering (QENS) experiments has been used to investigate the dynamics and structure of benzene in MCM-41 based catalysts. QENS experiments of benzene as both an unconfined liquid and confined in the catalyst Pt/MCM-41 find that the mobility of benzene decreases upon confinement as shown by the decreased diffusion coefficients. Complementary MD simulations on benzene in MCM-41 show agreement with the QENS experiments when using a novel fully flexible model of MCM-41. Structural information from the MD simulations show that benzene in MCM-41 has a significantly different structure from that of the bulk liquid; with benzene molecules closer together and no preffered orientation

Original language	English
Journal	Physical Chemistry: Chemical Physics
DOIs	https://doi.org/10.1039/D0CP01196G
Publication status	Published - 2020

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10.1039/D0CP01196G

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title = "Probing the dynamics and structure of confined benzene in MCM-41 based catalysts",

abstract = "A combination of Molecular Dynamics (MD) simulations and Quasielastic Neutron Scattering (QENS) experiments has been used to investigate the dynamics and structure of benzene in MCM-41 based catalysts. QENS experiments of benzene as both an unconfined liquid and confined in the catalyst Pt/MCM-41 find that the mobility of benzene decreases upon confinement as shown by the decreased diffusion coefficients. Complementary MD simulations on benzene in MCM-41 show agreement with the QENS experiments when using a novel fully flexible model of MCM-41. Structural information from the MD simulations show that benzene in MCM-41 has a significantly different structure from that of the bulk liquid; with benzene molecules closer together and no preffered orientation",

author = "Daniel Dervin and O'Malley, {A. J.} and Marta Falkowska and Sarayute Chansai and Silverwood, {Ian P.} and Chris Hardacre and Catlow, {C. R. A.}",

year = "2020",

doi = "10.1039/D0CP01196G",

language = "English",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

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T1 - Probing the dynamics and structure of confined benzene in MCM-41 based catalysts

AU - Dervin, Daniel

AU - O'Malley, A. J.

AU - Falkowska, Marta

AU - Chansai, Sarayute

AU - Silverwood, Ian P.

AU - Hardacre, Chris

AU - Catlow, C. R. A.

PY - 2020

Y1 - 2020

N2 - A combination of Molecular Dynamics (MD) simulations and Quasielastic Neutron Scattering (QENS) experiments has been used to investigate the dynamics and structure of benzene in MCM-41 based catalysts. QENS experiments of benzene as both an unconfined liquid and confined in the catalyst Pt/MCM-41 find that the mobility of benzene decreases upon confinement as shown by the decreased diffusion coefficients. Complementary MD simulations on benzene in MCM-41 show agreement with the QENS experiments when using a novel fully flexible model of MCM-41. Structural information from the MD simulations show that benzene in MCM-41 has a significantly different structure from that of the bulk liquid; with benzene molecules closer together and no preffered orientation

AB - A combination of Molecular Dynamics (MD) simulations and Quasielastic Neutron Scattering (QENS) experiments has been used to investigate the dynamics and structure of benzene in MCM-41 based catalysts. QENS experiments of benzene as both an unconfined liquid and confined in the catalyst Pt/MCM-41 find that the mobility of benzene decreases upon confinement as shown by the decreased diffusion coefficients. Complementary MD simulations on benzene in MCM-41 show agreement with the QENS experiments when using a novel fully flexible model of MCM-41. Structural information from the MD simulations show that benzene in MCM-41 has a significantly different structure from that of the bulk liquid; with benzene molecules closer together and no preffered orientation

UR - https://doi.org/10.1039/D0CP01196G

U2 - 10.1039/D0CP01196G

DO - 10.1039/D0CP01196G

M3 - Article

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

ER -

Probing the dynamics and structure of confined benzene in MCM-41 based catalysts

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