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Exploration of croconic acid disodium salt as an organic battery electrode material

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TitleInfo
Title
Exploration of croconic acid disodium salt as an organic battery electrode material
Name (type = personal)
NamePart (type = family)
Chawla
NamePart (type = given)
Rupali
NamePart (type = date)
1991-
DisplayForm
Rupali Chawla
Role
RoleTerm (authority = RULIB)
author
Name (type = personal)
NamePart (type = family)
Galoppini
NamePart (type = given)
Elena
DisplayForm
Elena Galoppini
Affiliation
Advisory Committee
Role
RoleTerm (authority = RULIB)
chair
Name (type = corporate)
NamePart
Rutgers University
Role
RoleTerm (authority = RULIB)
degree grantor
Name (type = corporate)
NamePart
Graduate School - Newark
Role
RoleTerm (authority = RULIB)
school
TypeOfResource
Text
Genre (authority = marcgt)
theses
OriginInfo
DateCreated (qualifier = exact)
2019
DateOther (qualifier = exact); (type = degree)
2019-01
CopyrightDate (encoding = w3cdtf)
2019
Place
PlaceTerm (type = code)
xx
Language
LanguageTerm (authority = ISO639-2b); (type = code)
eng
Abstract (type = abstract)
We investigated croconic acid disodium salt for potential use as Li-ion battery material. The crystal was shown to be a promising electrode material with a medium to short battery cycle lifetime. We embarked in a thorough computational study based on classical molecular dynamics simulations to characterize this system and identify optimization strategies to improve battery lifetime. Through long-timescale molecular dynamics simulations in the Canonical Ensemble and Isothermal-Isobaric ensembles, we first established that the custom force field that we generated for this system reproduces the known thermodynamics of the Croconic acid disodium salt dihydrate crystal. In a second step, we predict the existence of a quasi-degenerate denser polymorph which is slightly less stable at room temperature and becomes more stable starting T=420K compared to the known crystal structure as determined by X-Ray crystallography. Interestingly, we find that upon adding lithium the system chooses the denser phase even at room temperature. Lithiation of the denser phase leads to moderate volume increases of about 0.75% for each additional 1% lithiation. By extrapolation of the results of the simulations, we conjecture that a phase transition takes place in the very first stages of lithiation. This should initially reduce the volume, resulting in the formation of cracks in the material contributing to a short battery cycle lifetime. We thus propose to assemble batteries based on croconate at an elevated temperature.
Subject (authority = RUETD)
Topic
Chemistry
Subject (authority = ETD-LCSH)
Topic
Sodium dichromate
Subject (authority = ETD-LCSH)
Topic
Lithium ion batteries
RelatedItem (type = host)
TitleInfo
Title
Rutgers University Electronic Theses and Dissertations
Identifier (type = RULIB)
ETD
Identifier
ETD_9410
PhysicalDescription
Form (authority = gmd)
electronic resource
InternetMediaType
application/pdf
InternetMediaType
text/xml
Extent
1 online resource (53 pages : illustrations)
Note (type = degree)
M.S.
Note (type = bibliography)
Includes bibliographical references
Note (type = statement of responsibility)
by Rupali Chawla
RelatedItem (type = host)
TitleInfo
Title
Graduate School - Newark Electronic Theses and Dissertations
Identifier (type = local)
rucore10002600001
Location
PhysicalLocation (authority = marcorg); (displayLabel = Rutgers, The State University of New Jersey)
NjNbRU
Identifier (type = doi)
doi:10.7282/t3-6swr-w246
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
Chawla
GivenName
Rupali
Role
Copyright Holder
RightsEvent
Type
Permission or license
DateTime (encoding = w3cdtf); (qualifier = exact); (point = start)
2018-12-07 15:02:35
AssociatedEntity
Name
Rupali Chawla
Role
Copyright holder
Affiliation
Rutgers University. Graduate School - Newark
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 (ID = TECHNICAL1)
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ETD
OperatingSystem (VERSION = 5.1)
windows xp
DateCreated (point = end); (encoding = w3cdtf); (qualifier = exact)
2019-03-14T09:45:43
CreatingApplication
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1.5
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