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Interaction of liquid water with the rutile TiO₂ (110) surface

Version 2 2024-06-03, 17:42
Version 1 2017-05-11, 14:41
journal contribution
posted on 2024-06-03, 17:42 authored by AA Skelton, Tiffany WalshTiffany Walsh
A 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 simulation

Volume

33

Pagination

379-389

Location

Abingdon, Eng.

ISSN

0892-7022

eISSN

1029-0435

Language

eng

Publication classification

C1.1 Refereed article in a scholarly journal

Copyright notice

2007, Taylor & Francis

Issue

4-5

Publisher

Taylor & Francis

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