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Study of translational, librational and intra-molecular motion of adsorbed liquid water monolayers at various TiO2 interfaces
Date Issued
2011-10-19
Date Available
2011-12-08T12:50:20Z
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.
Sponsorship
Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
Other funder
Other Sponsorship
Irish Centre for High-End Computing
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
Subject – LCSH
Molecular dynamics
Titanium dioxide
Rutile
Water
Web versions
Language
English
Status of Item
Peer reviewed
ISSN
0026-8976 (Print)
1362-3028 (Online)
This item is made available under a Creative Commons License
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Mol Phys 2011 Kavathekar English and MacElroy.pdf
Size
1.01 MB
Format
Owning collection
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