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Computational study of water over titanium dioxide surfaces
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Mushnoori, Srinivas Chakravarthy. Computational study of water over titanium dioxide surfaces. Retrieved from https://doi.org/doi:10.7282/T3639S6M

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TitleComputational study of water over titanium dioxide surfaces
NameMushnoori, Srinivas Chakravarthy (author); Dutt, Meenakshi (chair); Hara, Masanori (internal member); Asefa, Tewodros (internal member); Rutgers University; Graduate School - New Brunswick
Date Created2017
Other Date2017-01 (degree)
SubjectChemical and Biochemical Engineering, Molecular dynamics, Titanium dioxide
Extent1 online resource (vi, 35 p. : ill.)
DescriptionGiven the potential of Titanium Dioxide as a source of alternative energy, drug delivery, protein adsorption, etc. it is imperative that the underlying mechanism of surface-water interactions be thoroughly understood. To this end, our study employs Molecular Dynamics simulations to establish a nanoscale, all atomistic model to capture the mechanistics of the interfacial interactions of water with a Titanium Dioxide surface. Two polymorphs of Titanium Dioxide, Anatase (101) and Rutile (110), are simulated and various aspects of their interfacial behavior studied. Further, a comparison is made between two different electrostatic models, namely, the Multi- Level Summation and the Screened Coulomb potential. The outcome of these studies can guide the adoption of suitable electrostatic potentials for examining bulk-scale behavior in titania-water systems. To this end, a specific case of Titanium Dioxide decorated with Platinum atoms is studied using the Screened Coulomb potential.
NoteM.S.
NoteIncludes bibliographical references
Noteby Srinivas Chakravarthy Mushnoori
Genretheses, ETD graduate
Persistent URLhttps://doi.org/doi:10.7282/T3639S6M
Languageeng
CollectionGraduate School - New Brunswick Electronic Theses and Dissertations
Organization NameRutgers, The State University of New Jersey
RightsThe author owns the copyright to this work.
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