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

Daniel Dervin; Alexander O'Malley; Marta Falkowska; Sarayute Chansai; Ian Silverwood; Christopher Hardacre; C. Richard A.  Catlow

doi:10.1039/D0CP01196G

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

Daniel Dervin, Alexander O'Malley, Marta Falkowska, Sarayute Chansai, Ian Silverwood, Christopher Hardacre, C. Richard A. Catlow

Department of Chemistry

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 prefered orientation.

Original language	English
Journal	Physical Chemistry Chemical Physics
DOIs	https://doi.org/10.1039/D0CP01196G
Publication status	Published - 11 May 2020

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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 prefered orientation.",

author = "Daniel Dervin and Alexander O'Malley and Marta Falkowska and Sarayute Chansai and Ian Silverwood and Christopher Hardacre and Catlow, {C. Richard A.}",

year = "2020",

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doi = "10.1039/D0CP01196G",

language = "English",

journal = "Physical Chemistry Chemical Physics ",

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

AU - Dervin, Daniel

AU - O'Malley, Alexander

AU - Falkowska, Marta

AU - Chansai, Sarayute

AU - Silverwood, Ian

AU - Hardacre, Christopher

AU - Catlow, C. Richard A.

PY - 2020/5/11

Y1 - 2020/5/11

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 prefered 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 prefered orientation.

U2 - 10.1039/D0CP01196G

DO - 10.1039/D0CP01196G

M3 - Article

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

ER -