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Interaction of liquid water with the rutile TiO2 (110) surface
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Skelton, A. A. and Walsh, T. R. (2007) Interaction of liquid water with the rutile TiO2 (110) surface. In: 3rd International Conference on Foundations of Molecular Modeling and Simulation (FOMMS), Blaine, WA, July 09-14, 2006. Published in: Molecular Simulation, Vol.33 (No.4-5). pp. 379-389. doi:10.1080/17441690701191693 ISSN 0892-7022.
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Official URL: http://dx.doi.org/10.1080/17441690701191693
Abstract
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, (200 1)] 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 298 K and 1 atm 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)].
Item Type: | Conference Item (UNSPECIFIED) | ||||
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Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | Molecular Simulation | ||||
Publisher: | Taylor & Francis Inc. | ||||
ISSN: | 0892-7022 | ||||
Official Date: | 15 April 2007 | ||||
Dates: |
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Volume: | Vol.33 | ||||
Number: | No.4-5 | ||||
Number of Pages: | 11 | ||||
Page Range: | pp. 379-389 | ||||
DOI: | 10.1080/17441690701191693 | ||||
Status: | Not Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Title of Event: | 3rd International Conference on Foundations of Molecular Modeling and Simulation (FOMMS) | ||||
Type of Event: | Conference | ||||
Location of Event: | Blaine, WA | ||||
Date(s) of Event: | July 09-14, 2006 |
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