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Reorientational Dynamics of Water Confined in Zeolites
Author(s) -
Fogarty Aoife C.,
Coudert FrançoisXavier,
Boutin Anne,
Laage Damien
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201300928
Subject(s) - slowdown , zeolite , chemical physics , molecule , molecular dynamics , confined water , hydrogen bond , chemistry , dynamics (music) , materials science , chemical engineering , computational chemistry , catalysis , organic chemistry , physics , political science , acoustics , law , engineering
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 are 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 arises predominantly from an excluded‐volume effect on 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.