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Interaction of liquid water with the rutile TiO₂ (110) surface
journal contribution
posted on 2007-04-01, 00:00 authored by A A Skelton, Tiffany WalshTiffany WalshA force-field which describes the interaction between the TiO2 (110) rutile surface and a modified TIP3P water [P. Mark and L. Nilsson, J. Phys. Chem. A, 105, 9954, (2001)] is tested against periodic density functional theory (PDFT). Optimizations of water on the non-hydroxylated and hydroxylated surfaces are performed using PDFT and the geometries are compared with optimizations of modified TIP3P water on the TiO2 surface using the force-field. The surface hydroxyl torsional profile is also compared using PDFT and force-field calculations as well as molecular dynamics (MD) simulations of the surface. MD simulations of liquid TIP3P water, containing dissolved Na+ and Cl- ions, on six TiO2 (110) surfaces at 298K and 1atm are performed for neutral surfaces and negatively-charged surfaces. Axial density and angular distributions show good agreement with results of Predota et al. [J. Phys. Chem. B, 108, 12049 (2004)] and X-ray crystal truncation rod experiments [Z. Zhang et al., Langmuir, 20, 4954 (2004)].
History
Journal
Molecular simulationVolume
33Issue
4-5Pagination
379 - 389Publisher
Taylor & FrancisLocation
Abingdon, Eng.Publisher DOI
ISSN
0892-7022eISSN
1029-0435Language
engPublication classification
C1.1 Refereed article in a scholarly journalCopyright notice
2007, Taylor & FrancisUsage metrics
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No categories selectedKeywords
Liquid waterRutile surfacePeriodic density functional theoryMolecular dynamics simulationsScience & TechnologyPhysical SciencesChemistry, PhysicalPhysics, Atomic, Molecular & ChemicalChemistryPhysicsMOLECULAR-DYNAMICS SIMULATIONELECTRIC DOUBLE-LAYERFORCE-FIELDPROTEIN ADSORPTIONTITANIUM-DIOXIDENANOPOROUS TIO2ANATASEPOLYMORPHSENERGETICSFILMS
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