Molecular dynamics study of water in contact with the TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface

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dc.contributor.author Kavathekar, Ritwik S
dc.contributor.author Dev, Pratibha
dc.contributor.author English, Niall J.
dc.contributor.author MacElroy, J. M. Don
dc.date.accessioned 2012-08-17T15:36:53Z
dc.date.available 2012-08-17T15:36:53Z
dc.date.copyright 2011 Taylor & Francis en
dc.date.issued 2011-05-19
dc.identifier.citation Molecular Physics en
dc.identifier.uri http://hdl.handle.net/10197/3750
dc.description.abstract We have carried out classical molecular dynamics of various surfaces of TiO2 with its interface with water. We report the geometrical features of the first and second monolayers of water using a Matsui Akaogi (MA) force field for the TiO2 surface and a flexible single point charge model for the water molecules. We show that the MA force field can be applied to surfaces other than rutile (110). It was found that water OH bond lengths, H–O–H bond angles and dipole moments do not vary due to the nature of the surface. However, their orientation within the first and second monolayers suggest that planar rutile (001) and anatase (001) surfaces may play an important role in not hindering removal of the products formed on these surfaces. Also, we discuss the effect of surface termination in order to explain the layering of water molecules throughout the simulation box. en
dc.description.sponsorship Science Foundation Ireland en
dc.description.sponsorship Irish Research Council for Science, Engineering and Technology en
dc.format.extent 840709 bytes
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher Taylor and Francis en
dc.relation.requires Chemical and Bioprocess Engineering Research Collection en
dc.relation.requires CSCB Research Collection en
dc.rights This is an electronic version of an article published in Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Volume 109, Issue 13, 2011, pages 1649-1656. Molecular Physics is available online at: http://www.tandfonline.com/doi/abs/10.1080/00268976.2011.582051 en
dc.subject molecular dynamics en
dc.subject TiO2 surface en
dc.subject oxide-water interface en
dc.subject rutile en
dc.title Molecular dynamics study of water in contact with the TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface en
dc.type Journal Article en
dc.internal.availability Full text available en
dc.internal.webversions DOI: 10.1080/00268976.2011.582051 en
dc.internal.webversions http://www.tandfonline.com/doi/abs/10.1080/00268976.2011.582051 en
dc.status Peer reviewed en
dc.identifier.volume 109 en
dc.identifier.issue 13 en
dc.identifier.startpage 1649 en
dc.identifier.endpage 1656 en
dc.identifier.doi 10.1080/00268976.2011.582051
dc.neeo.contributor Kavathekar|Ritwik S|aut| en
dc.neeo.contributor Dev|Pratibha|aut| en
dc.neeo.contributor English|Niall J|aut| en
dc.neeo.contributor MacElroy|JM Don|aut| en
dc.description.admin Duplicate item withdrawn 17/08/2012 OR en


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