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
|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 dynamics; Titania; Water; Vibrational motion||Subject LCSH:||Molecular dynamics
|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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