Molecular dynamics studies of sorbates in zeolites: water in ferrierite

Research output: Contribution to journalArticle

Abstract

In this paper we present molecular dynamics (MD) simulations of water molecules inside a ferrierite-type framework. We stress the importance of introducing the long-range electrostatic effects to the chosen adsorbate-adsorbent interaction potential, and present thermodynamic, structural, and dynamic results computed from the MD trajectories. Detailed analyses of the translational and rotational properties of the water molecules allow us to characterize their behavior inside the ferrierite channels. Simulated infrared and neutron scattering spectra are interpreted and compared with the experimentally available results. © 1991.
Original languageEnglish
Pages (from-to)177-200
Number of pages24
JournalCatalysis Today
Volume10
Publication statusPublished - 12 Sep 1991

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Zeolites
Molecular dynamics
Molecules
Water
Adsorbates
Neutron scattering
Adsorbents
Electrostatics
Trajectories
Thermodynamics
Infrared radiation
Computer simulation

Cite this

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abstract = "In this paper we present molecular dynamics (MD) simulations of water molecules inside a ferrierite-type framework. We stress the importance of introducing the long-range electrostatic effects to the chosen adsorbate-adsorbent interaction potential, and present thermodynamic, structural, and dynamic results computed from the MD trajectories. Detailed analyses of the translational and rotational properties of the water molecules allow us to characterize their behavior inside the ferrierite channels. Simulated infrared and neutron scattering spectra are interpreted and compared with the experimentally available results. {\circledC} 1991.",
author = "Laurence Leherte and Jean-Marie Andre and E.G. Derouane and Daniel Vercauteren",
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year = "1991",
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journal = "Catalysis Today",
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Molecular dynamics studies of sorbates in zeolites : water in ferrierite. / Leherte, Laurence; Andre, Jean-Marie; Derouane, E.G.; Vercauteren, Daniel.

In: Catalysis Today, Vol. 10, 12.09.1991, p. 177-200.

Research output: Contribution to journalArticle

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T2 - water in ferrierite

AU - Leherte, Laurence

AU - Andre, Jean-Marie

AU - Derouane, E.G.

AU - Vercauteren, Daniel

N1 - Copyright 2008 Elsevier B.V., All rights reserved.

PY - 1991/9/12

Y1 - 1991/9/12

N2 - In this paper we present molecular dynamics (MD) simulations of water molecules inside a ferrierite-type framework. We stress the importance of introducing the long-range electrostatic effects to the chosen adsorbate-adsorbent interaction potential, and present thermodynamic, structural, and dynamic results computed from the MD trajectories. Detailed analyses of the translational and rotational properties of the water molecules allow us to characterize their behavior inside the ferrierite channels. Simulated infrared and neutron scattering spectra are interpreted and compared with the experimentally available results. © 1991.

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