Effects of long-range interactions in zeolite-like systems: interaction energies and self-diffusion coefficient of water in ferrierite from molecular dynamics simulation

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Abstract

In this contribution, we stress the importance of long-range electrostatic effects in the computation of interaction energies (iso-energy contour maps) and diffusional behavior (self-diffusion coefficient) of water molecules inside an infinite and periodic ferrierite system from configurational states of a limited size model. The calculated heat of adsorption and self-diffusion coefficient are close to the measured values. © 1989.
Original languageEnglish
Pages (from-to)426-438
Number of pages13
JournalJournal of Molecular Catalysis
Volume54
Publication statusPublished - 1 Oct 1989

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Molecular dynamics
Time varying systems
Computer simulation
Water
Electrostatics
Adsorption
Molecules
Hot Temperature

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title = "Effects of long-range interactions in zeolite-like systems: interaction energies and self-diffusion coefficient of water in ferrierite from molecular dynamics simulation",
abstract = "In this contribution, we stress the importance of long-range electrostatic effects in the computation of interaction energies (iso-energy contour maps) and diffusional behavior (self-diffusion coefficient) of water molecules inside an infinite and periodic ferrierite system from configurational states of a limited size model. The calculated heat of adsorption and self-diffusion coefficient are close to the measured values. {\circledC} 1989.",
author = "Laurence Leherte and Jean-Marie Andre and Daniel Vercauteren and E.G. Derouane",
note = "Copyright 2008 Elsevier B.V., All rights reserved.",
year = "1989",
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pages = "426--438",
journal = "Journal of Molecular Catalysis",
issn = "0304-5102",
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AU - Leherte, Laurence

AU - Andre, Jean-Marie

AU - Vercauteren, Daniel

AU - Derouane, E.G.

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

PY - 1989/10/1

Y1 - 1989/10/1

N2 - In this contribution, we stress the importance of long-range electrostatic effects in the computation of interaction energies (iso-energy contour maps) and diffusional behavior (self-diffusion coefficient) of water molecules inside an infinite and periodic ferrierite system from configurational states of a limited size model. The calculated heat of adsorption and self-diffusion coefficient are close to the measured values. © 1989.

AB - In this contribution, we stress the importance of long-range electrostatic effects in the computation of interaction energies (iso-energy contour maps) and diffusional behavior (self-diffusion coefficient) of water molecules inside an infinite and periodic ferrierite system from configurational states of a limited size model. The calculated heat of adsorption and self-diffusion coefficient are close to the measured values. © 1989.

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JO - Journal of Molecular Catalysis

JF - Journal of Molecular Catalysis

SN - 0304-5102

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