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Computational studies of interfacial phenomena via nanoscale modeling of functionalized surfaces
Descriptive
TitleInfo
Title
Computational studies of interfacial phenomena via nanoscale modeling of functionalized surfaces
Name
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Chong
NamePart
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Leebyn Thomas
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Leebyn Thomas Chong
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author
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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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Roth
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Charles
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Charles Roth
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Advisory Committee
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internal member
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(type = family)
Celik
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(type = given)
Fuat
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Fuat Celik
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Advisory Committee
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(authority = RULIB)
internal member
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Asefa
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Tewodros
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Tewodros Asefa
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Advisory Committee
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internal member
Name
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(type = family)
Jha
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Shantenu
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Shantenu Jha
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Advisory Committee
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outside member
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Rutgers University
Role
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(authority = RULIB)
degree grantor
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NamePart
Graduate School - New Brunswick
Role
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school
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Text
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theses
OriginInfo
DateCreated
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2015
DateOther
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(type = degree)
2015-10
CopyrightDate
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2015
Place
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xx
Language
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eng
Abstract
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Interfacial phenomena and the associated kinetic, thermodynamic and structural properties are relevant in a variety of applications spanning energy, sustainability and medicine. Catalytic materials for alternate energy sources are critically dependent upon nanoscale surface morphologies to control reactant adsorption. Similarly, heavy metal removal by pH responsive branched polymers relies on the chelating properties of the adsorbant. Finally, asymmetric functionalization of nanoparticles can be used to create nanomaterials via self-assembly for use in multi-functional drug delivery platforms. Although experimental investigations have successfully characterized materials with functionalized surfaces, the interfacial phenomena are poorly understood at the molecular level. Thus, efforts in computational modeling are used to explain surface mechanisms. However, all-atom simulations are computationally expensive, and are limited to capturing short spatiotemporal scales. This dissertation proposes new multiscale modeling tools and methodologies for designing functionalized surfaces for controlling interfacial phenomenon. Through implicit solvent force fields and coarse-graining schemes, simulations using models of functionalized surfaces are able to resolve longer length and time scales. Investigations of interfacial phenomena include water adsorption on titanium dioxide, lead ion capture by anchored polyamidoamine dendrons, and aggregation of polymer-grafted cowpea mosaic virus capsids, via the use of the molecular dynamics simulation technique. The new models are validated by comparisons with experiments and other computational studies, and are used to provide fundamental insight via characterization of the system properties.
Subject
(authority = RUETD)
Topic
Chemical and Biochemical Engineering
Subject
(authority = ETD-LCSH)
Topic
Molecular dynamics
Subject
(authority = ETD-LCSH)
Topic
Surface chemistry
RelatedItem
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TitleInfo
Title
Rutgers University Electronic Theses and Dissertations
Identifier
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ETD
Identifier
ETD_6699
PhysicalDescription
Form
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electronic resource
InternetMediaType
application/pdf
InternetMediaType
text/xml
Extent
1 online resource (xiii, 113 p. : ill.)
Note
(type = degree)
Ph.D.
Note
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Includes bibliographical references
Note
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by Leebyn Thomas Chong
RelatedItem
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TitleInfo
Title
Graduate School - New Brunswick Electronic Theses and Dissertations
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rucore19991600001
Location
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(displayLabel = Rutgers, The State University of New Jersey)
NjNbRU
Identifier
(type = doi)
doi:10.7282/T3WQ05RB
Genre
(authority = ExL-Esploro)
ETD doctoral
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Rights
RightsDeclaration
(ID = rulibRdec0006)
The author owns the copyright to this work.
RightsHolder
(type = personal)
Name
FamilyName
Chong
GivenName
Leebyn
MiddleName
Thomas
Role
Copyright Holder
RightsEvent
Type
Permission or license
DateTime
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(qualifier = exact);
(point = start)
2015-09-04 02:30:03
AssociatedEntity
Name
Leebyn Chong
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
RULTechMD
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ETD
OperatingSystem
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windows xp
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