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Computational study of water over titanium dioxide surfaces

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TitleInfo
Title
Computational study of water over titanium dioxide surfaces
Name (type = personal)
NamePart (type = family)
Mushnoori
NamePart (type = given)
Srinivas Chakravarthy
NamePart (type = date)
1989-
DisplayForm
Srinivas Chakravarthy Mushnoori
Role
RoleTerm (authority = RULIB)
author
Name (type = personal)
NamePart (type = family)
Dutt
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Meenakshi
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Meenakshi Dutt
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Advisory Committee
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chair
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NamePart (type = family)
Hara
NamePart (type = given)
Masanori
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Masanori Hara
Affiliation
Advisory Committee
Role
RoleTerm (authority = RULIB)
internal member
Name (type = personal)
NamePart (type = family)
Asefa
NamePart (type = given)
Tewodros
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Tewodros Asefa
Affiliation
Advisory Committee
Role
RoleTerm (authority = RULIB)
internal member
Name (type = corporate)
NamePart
Rutgers University
Role
RoleTerm (authority = RULIB)
degree grantor
Name (type = corporate)
NamePart
Graduate School - New Brunswick
Role
RoleTerm (authority = RULIB)
school
TypeOfResource
Text
Genre (authority = marcgt)
theses
OriginInfo
DateCreated (qualifier = exact)
2017
DateOther (qualifier = exact); (type = degree)
2017-01
CopyrightDate (encoding = w3cdtf); (qualifier = exact)
2017
Place
PlaceTerm (type = code)
xx
Language
LanguageTerm (authority = ISO639-2b); (type = code)
eng
Abstract (type = abstract)
Given 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.
Subject (authority = RUETD)
Topic
Chemical and Biochemical Engineering
Subject (authority = ETD-LCSH)
Topic
Molecular dynamics
Subject (authority = ETD-LCSH)
Topic
Titanium dioxide
RelatedItem (type = host)
TitleInfo
Title
Rutgers University Electronic Theses and Dissertations
Identifier (type = RULIB)
ETD
Identifier
ETD_7835
PhysicalDescription
Form (authority = gmd)
electronic resource
InternetMediaType
application/pdf
InternetMediaType
text/xml
Extent
1 online resource (vi, 35 p. : ill.)
Note (type = degree)
M.S.
Note (type = bibliography)
Includes bibliographical references
Note (type = statement of responsibility)
by Srinivas Chakravarthy Mushnoori
RelatedItem (type = host)
TitleInfo
Title
Graduate School - New Brunswick Electronic Theses and Dissertations
Identifier (type = local)
rucore19991600001
Location
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NjNbRU
Identifier (type = doi)
doi:10.7282/T3639S6M
Genre (authority = ExL-Esploro)
ETD graduate
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Rights

RightsDeclaration (ID = rulibRdec0006)
The author owns the copyright to this work.
RightsHolder (type = personal)
Name
FamilyName
Mushnoori
GivenName
Srinivas
MiddleName
Chakravarthy
Role
Copyright Holder
RightsEvent
Type
Permission or license
DateTime (encoding = w3cdtf); (qualifier = exact); (point = start)
2017-01-09 14:08:55
AssociatedEntity
Name
Srinivas Mushnoori
Role
Copyright holder
Affiliation
Rutgers University. Graduate School - New Brunswick
AssociatedObject
Type
License
Name
Author Agreement License
Detail
I hereby grant to the Rutgers University Libraries and to my school the non-exclusive right to archive, reproduce and distribute my thesis or dissertation, in whole or in part, and/or my abstract, in whole or in part, in and from an electronic format, subject to the release date subsequently stipulated in this submittal form and approved by my school. I represent and stipulate that the thesis or dissertation and its abstract are my original work, that they do not infringe or violate any rights of others, and that I make these grants as the sole owner of the rights to my thesis or dissertation and its abstract. I represent that I have obtained written permissions, when necessary, from the owner(s) of each third party copyrighted matter to be included in my thesis or dissertation and will supply copies of such upon request by my school. I acknowledge that RU ETD and my school will not distribute my thesis or dissertation or its abstract if, in their reasonable judgment, they believe all such rights have not been secured. I acknowledge that I retain ownership rights to the copyright of my work. I also retain the right to use all or part of this thesis or dissertation in future works, such as articles or books.
Copyright
Status
Copyright protected
Availability
Status
Open
Reason
Permission or license
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Technical

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windows xp
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1.5
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SAMBox 1.0.34.RELEASE (www.sejda.org)
DateCreated (point = end); (encoding = w3cdtf); (qualifier = exact)
2017-01-11T13:20:27
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