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Organization and Dynamics of Water on Titania Surfaces

Published online by Cambridge University Press:  11 October 2019

Srinivas C. Mushnoori Open the ORCID record for Srinivas C. Mushnoori [Opens in a new window] ,
Leebyn Chong  and
Meenakshi Dutt Open the ORCID record for Meenakshi Dutt [Opens in a new window]
Srinivas C. Mushnoori
Affiliation:
Department of Chemical and Biochemical Engineering, Rutgers, The State University of New Jersey, Piscataway, New Jersey08854
Leebyn Chong
Affiliation:
United States Department of Energy, National Energy Technology Laboratory, 626 Cochrans Mill Road, P.O. Box 10940, Pittsburgh, PA15219
Meenakshi Dutt*
Affiliation:
Department of Chemical and Biochemical Engineering, Rutgers, The State University of New Jersey, Piscataway, New Jersey08854
*
†(Email: [email protected])
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Abstract

Given the potential of Titanium Dioxide in diverse areas including alternative energy, drug delivery and protein adsorption, it is imperative that the underlying mechanism of surface-water interactions be thoroughly understood. Interaction lifetimes between the surface and the surface-adjacent water molecules have a major bearing on interfacial behaviour. Our study employs Molecular Dynamics simulations to understand interfacial interactions of water with a Titanium Dioxide surface, with focus on these interfacial interaction lifetimes. Two polymorphs of Titanium Dioxide, Anatase (101) and Rutile (110) are studied.

Keywords

Tiadsorptiondiffusionmolecularmodeling
Type
Articles
Information
MRS Advances , Volume 4 , Issue 50: Broader Impact/Characterization, Processing and Theory , 2019 , pp. 2717 - 2726
Copyright
Copyright © Materials Research Society 2019 

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Footnotes

*

equal contributions

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