Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations

Laurence Leherte; Jean-Marie Andre; E.G. Derouane; D.P. Vercauteren

Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations

Laurence Leherte, Jean-Marie Andre, E.G. Derouane, D.P. Vercauteren

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Résumé

In this contribution, we present molecular dynamics (MD) simulations of water inside a ferrierite type framework. We stress the importance of introducing the long-range electrostatic contribution to the chosen adsorbate-adsorbent interaction potential, and present various thermodynamical, structural and dynamical results obtained from the analyses of the MD trajectories.

langue originale	Anglais
Pages (de - à)	273-285
Nombre de pages	13
journal	Computers and Chemistry
Volume	15
Numéro de publication	3
Etat de la publication	Publié - 1 janv. 1991

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title = "Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations",

abstract = "In this contribution, we present molecular dynamics (MD) simulations of water inside a ferrierite type framework. We stress the importance of introducing the long-range electrostatic contribution to the chosen adsorbate-adsorbent interaction potential, and present various thermodynamical, structural and dynamical results obtained from the analyses of the MD trajectories.",

author = "Laurence Leherte and Jean-Marie Andre and E.G. Derouane and D.P. Vercauteren",

year = "1991",

month = jan,

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language = "English",

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journal = "Computers and Chemistry",

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T1 - Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations

AU - Leherte, Laurence

AU - Andre, Jean-Marie

AU - Derouane, E.G.

AU - Vercauteren, D.P.

PY - 1991/1/1

Y1 - 1991/1/1

N2 - In this contribution, we present molecular dynamics (MD) simulations of water inside a ferrierite type framework. We stress the importance of introducing the long-range electrostatic contribution to the chosen adsorbate-adsorbent interaction potential, and present various thermodynamical, structural and dynamical results obtained from the analyses of the MD trajectories.

AB - In this contribution, we present molecular dynamics (MD) simulations of water inside a ferrierite type framework. We stress the importance of introducing the long-range electrostatic contribution to the chosen adsorbate-adsorbent interaction potential, and present various thermodynamical, structural and dynamical results obtained from the analyses of the MD trajectories.

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M3 - Article

AN - SCOPUS:0007765862

SN - 0097-8485

VL - 15

SP - 273

EP - 285

JO - Computers and Chemistry

JF - Computers and Chemistry

IS - 3

ER -

Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations

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