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Author Fogarty, Aoife ♦ Coudert, François-Xavier ♦ Boutin, Anne ♦ Laage, Damien
Source Hyper Articles en Ligne (HAL)
Content type Text
Publisher Wiley-VCH Verlag
File Format PDF
Language English
Subject Keyword chim ♦ Chemical Sciences ♦ Chemical Sciences/Theoretical and/or physical chemistry
Abstract We present a detailed molecular dynamics study of water reorientation and hydrogen-bond dynamics in a strong confinement situation, within the narrow pores of an all-silica Linde type A (LTA) zeolite. Two water loadings of the zeolite are compared with the bulk case. Water dynamics is found to be retarded in this extreme hydrophobic confinement and the slowdown is more pronounced at higher water loading. We show that water reorientation proceeds mainly by large-amplitude angular jumps, whose mechanism is similar to that determined in the bulk. The slowdown upon hydrophobic confinement is found to arise predominantly from an excluded-volume effect affecting the large fraction of water molecules lying at the interface with the zeolite matrix, with an additional minor contribution coming from a structuring effect induced by the confinement.
ISSN 14394235
Educational Use Research
Learning Resource Type Article
Publisher Date 2014-02-24
e-ISSN 14397641
Journal ChemPhysChem
Volume Number 15
Issue Number 3
Page Count 9
Starting Page 521
Ending Page 529