Study of translational, librational and intra-molecular motion of adsorbed liquid water monolayers at various TiO2 interfaces

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Title: Study of translational, librational and intra-molecular motion of adsorbed liquid water monolayers at various TiO2 interfaces
Authors: Kavathekar, Ritwik S.
English, Niall J.
MacElroy, J. M. Don
Permanent link: http://hdl.handle.net/10197/3387
Date: 19-Oct-2011
Abstract: Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the vibrational motion of water in contact with rutile-(110), rutile-(100), rutile-(001), anatase-(101) and anatase-(001) surfaces at room temperature (300 K). The vibrational density of states (VDOS) of the first adsorbed monolayer of liquid water has been analysed for each surface. These have been compared with reported experimental INS values involving rutile and anatase polymorph surfaces, along with ab initio MD results. It is observed that good qualitative agreement is obtained for the rutile-(110) and the anatase-(101) surfaces with the corresponding experimental VDOS. A significant contribution from librational dynamics is found for planar rutile surfaces, but no such demarcation is seen in the experimental VDOS.
Funding Details: Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
Other funder
Type of material: Journal Article
Publisher: Taylor and Francis
Journal: Molecular Physics
Volume: 109
Issue: 22
Start page: 2645
End page: 2654
Copyright (published version): 2011 Taylor & Francis
Keywords: Molecular dynamicsTitaniaWaterVibrational motion
Subject LCSH: Molecular dynamics
Titanium dioxide
Rutile
Water
DOI: 10.1080/00268976.2011.627884
Other versions: http://dx.doi.org/10.1080/00268976.2011.627884
Language: en
Status of Item: Peer reviewed
Appears in Collections:Solar Energy Conversion (SEC) Cluster Research Collection
Chemical and Bioprocess Engineering Research Collection
CSCB Research Collection

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