Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics

Laurence Leherte; E.G. Derouane; Jean-Marie Andre; G.C. Lie; K.N. Swamy; E. Clementi

Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics

Laurence Leherte, E.G. Derouane, Jean-Marie Andre, G.C. Lie, K.N. Swamy, E. Clementi

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Résumé

The self-diffusion coefficient D of water in ferrierite at an average density of 6.6 molecules per unit cell and 298 K has been computed from a molecular dynamics simulation and the Einstein relation. The estimated value of D is 0.5 × 10 cm s and agrees with experimental results.

langue originale	Anglais
Pages (de - à)	237-241
Nombre de pages	5
journal	Chemical Physics Letters
Volume	145
Numéro de publication	3
Etat de la publication	Publié - 1 avr. 1988

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title = "Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics",

abstract = "The self-diffusion coefficient D of water in ferrierite at an average density of 6.6 molecules per unit cell and 298 K has been computed from a molecular dynamics simulation and the Einstein relation. The estimated value of D is 0.5 × 10 cm s and agrees with experimental results.",

author = "Laurence Leherte and E.G. Derouane and Jean-Marie Andre and G.C. Lie and K.N. Swamy and E. Clementi",

year = "1988",

month = apr,

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language = "English",

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T1 - Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics

AU - Leherte, Laurence

AU - Derouane, E.G.

AU - Andre, Jean-Marie

AU - Lie, G.C.

AU - Swamy, K.N.

AU - Clementi, E.

PY - 1988/4/1

Y1 - 1988/4/1

N2 - The self-diffusion coefficient D of water in ferrierite at an average density of 6.6 molecules per unit cell and 298 K has been computed from a molecular dynamics simulation and the Einstein relation. The estimated value of D is 0.5 × 10 cm s and agrees with experimental results.

AB - The self-diffusion coefficient D of water in ferrierite at an average density of 6.6 molecules per unit cell and 298 K has been computed from a molecular dynamics simulation and the Einstein relation. The estimated value of D is 0.5 × 10 cm s and agrees with experimental results.

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M3 - Article

AN - SCOPUS:0007857021

SN - 0009-2614

VL - 145

SP - 237

EP - 241

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics

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