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A computational study of interfacial phenomena in dissociative water confined by nanostructured silica

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TitleInfo (displayLabel = Citation Title); (type = uniform)
Title
A computational study of interfacial phenomena in dissociative water confined by nanostructured silica
Name (ID = NAME001); (type = personal)
NamePart (type = family)
Mahadevan
NamePart (type = given)
Thiruvillamalai Sundareshwaran
DisplayForm
Thiruvillamalai Sundareshwaran Mahadevan
Role
RoleTerm (authority = RUETD)
author
Name (ID = NAME002); (type = personal)
NamePart (type = family)
Garofalini
NamePart (type = given)
Stephen H.
Affiliation
Advisory Committee
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Stephen H. Garofalini
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dissertation committee chair
Name (ID = NAME003); (type = personal)
NamePart (type = family)
Klein
NamePart (type = given)
Lisa C.
Affiliation
Advisory Committee
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Lisa C. Klein
Role
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dissertation committee member
Name (ID = NAME004); (type = personal)
NamePart (type = family)
Sigel
NamePart (type = given)
George
Affiliation
Advisory Committee
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George H Sigel
Role
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internal member
Name (ID = NAME005); (type = personal)
NamePart (type = family)
Cuitino
NamePart (type = given)
Alberto
Affiliation
Advisory Committee
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Alberto M Cuitino
Role
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outside member
Name (ID = NAME006); (type = corporate)
NamePart
Rutgers University
Role
RoleTerm (authority = RULIB)
degree grantor
Name (ID = NAME007); (type = corporate)
NamePart
Graduate School - New Brunswick
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school
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Text
Genre (authority = marcgt)
theses
OriginInfo
DateCreated (qualifier = exact)
2008
DateOther (qualifier = exact); (type = degree)
2008-01
Language
LanguageTerm
English
PhysicalDescription
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electronic
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application/pdf
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text/xml
Extent
viii, 167 pages
Abstract
Molecular Dynamics (MD) Simulation techniques were used to build a dissociative model for water that accurately represents the structure, vibration spectrum and thermal expansion curves over a wide range of temperatures and pressure. The structural changes and interaction of this water model when confined by nano layers of silica were observed. Hydronium formation was observed and the structure and diffusion properties between confined water, bulk water, and water far from the silica interface were compared.
The water model was based on a pair potential and atomic water which allows for dissociation of water and its interaction with silica to form silanols. An interaction parameter representing the O-H distance (ξr-OH) was adjusted based on temperature and pressure as a strong correlation was observed between changes in the OH distance and the structure, density and energies of simulated water. The properties of water were close to the experimentally observed physical properties of water.
An atomic model for vitreous silica was also built based on the same potential and using the same parameters for oxygen-oxygen interactions in silica as that of water. The cross species interactions (Si-H and Si-O) were determined to accurately predict the structure of vitreous silica and low energy structures of interacting silicic acid -- water clusters.
Based on the above potentials, a 3nm water film was placed between layers of vitreous silica and MD simulations of the above system were carried out for seven temperatures. The structure of water far away from the interface was closer to that of bulk water and the structure of the penetrated water had features of bulk water at higher temperature and pressure. The self diffusion coefficient of the penetrated water molecules was observed to an order of magnitude lower than that of bulk water. The confined water was also observed to respond differently to changes in temperature as compared to bulk water thus changing the averaged properties of water and exhibiting variation in phase behavior.
Note (type = degree)
Ph.D.
Note (type = bibliography)
Includes bibliographical references.
Subject (ID = SUBJ1); (authority = RUETD)
Topic
Ceramic and Materials Science and Engineering
Subject (ID = SUBJ2); (authority = ETD-LCSH)
Topic
Nanoparticles
Subject (ID = SUBJ3); (authority = ETD-LCSH)
Topic
Interfaces (Physical sciences)
Subject (ID = SUBJ4); (authority = ETD-LCSH)
Topic
Silica
RelatedItem (type = host)
TitleInfo
Title
Graduate School - New Brunswick Electronic Theses and Dissertations
Identifier (type = local)
rucore19991600001
Identifier (type = hdl)
http://hdl.rutgers.edu/1782.2/rucore10001600001.ETD.17157
Identifier
ETD_697
Location
PhysicalLocation (authority = marcorg); (displayLabel = Rutgers, The State University of New Jersey)
NjNbRU
Identifier (type = doi)
doi:10.7282/T3SQ90S6
Genre (authority = ExL-Esploro)
ETD doctoral
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The author owns the copyright to this work.
Copyright
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Availability
Status
Open
AssociatedEntity (AUTHORITY = rulib); (ID = 1)
Name
Thiruvillamalai Mahadevan
Role
Copyright holder
Affiliation
Rutgers University. Graduate School - New Brunswick
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Non-exclusive ETD license
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License
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Author Agreement License
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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.
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