RUcore: Rutgers University Community Repository
Study of complexation of transition metals using dissipative particle dynamics and its application to real system
Descriptive
TitleInfo
Title
Study of complexation of transition metals using dissipative particle dynamics and its application to real system
Name
(type = personal)
NamePart
(type = family)
Kumar
NamePart
(type = given)
Ravish
DisplayForm
Ravish Kumar
Role
RoleTerm
(authority = RULIB)
author
Name
(type = personal)
NamePart
(type = family)
Neimark
NamePart
(type = given)
Alexander V.
DisplayForm
Alexander V. Neimark
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 - New Brunswick
Role
RoleTerm
(authority = RULIB)
school
TypeOfResource
Text
Genre
(authority = marcgt)
theses
OriginInfo
DateCreated
(qualifier = exact)
2017
DateOther
(qualifier = exact);
(type = degree)
2017-05
CopyrightDate
(encoding = w3cdtf);
(qualifier = exact)
2017
Place
PlaceTerm
(type = code)
xx
Language
LanguageTerm
(authority = ISO639-2b);
(type = code)
eng
Abstract
(type = abstract)
This work aims at developing a methodology that allows application of coarse-grained simulation techniques to systems with reactive equilibria. In particular, we apply dissipative particle dynamics, a simple but computationally efficient technique where components are represented by beads interacting with soft short-range potentials to solutions containing transition metal ions. A transition metal ion is presented by a cluster of beads: one central bead and several “coordination vacancies” arranged around the central one according to complexation geometry characteristic to that particular metal; that geometry is maintained using a system of covalent bonds and angles. The beads representing coordination vacancies are able to form dissociable Morse bonds with the ligand beads. The strength, length and lifetime of the bonds are regulated by the Morse parameters. After introducing the approach, we study the basic properties of the model, namely the number and stability of complexi in solutions formed by a metal salt and one or two ligands. Then, we apply the model to a practical system: transition metal chloride in polyvinylpyrrolidone - dimethylformamide solution. We studied the Poiseuille flow of the solution and its dependence on the transition metal concentration, solvent composition, polymer length, and the driving field. We attempted to reproduce experimental data on the dependence of dynamic properties on the composition.
Subject
(authority = RUETD)
Topic
Chemical and Biochemical Engineering
RelatedItem
(type = host)
TitleInfo
Title
Rutgers University Electronic Theses and Dissertations
Identifier
(type = RULIB)
ETD
Identifier
ETD_8050
PhysicalDescription
Form
(authority = gmd)
electronic resource
InternetMediaType
application/pdf
InternetMediaType
text/xml
Extent
1 online resource (viii, 44 p. : ill.)
Note
(type = degree)
M.S.
Note
(type = bibliography)
Includes bibliographical references
Subject
(authority = ETD-LCSH)
Topic
Particles
Subject
(authority = ETD-LCSH)
Topic
Metal ions
Note
(type = statement of responsibility)
by Ravish Kumar
RelatedItem
(type = host)
TitleInfo
Title
Graduate School - New Brunswick Electronic Theses and Dissertations
Identifier
(type = local)
rucore19991600001
Location
PhysicalLocation
(authority = marcorg);
(displayLabel = Rutgers, The State University of New Jersey)
NjNbRU
Identifier
(type = doi)
doi:10.7282/T31V5HTW
Genre
(authority = ExL-Esploro)
ETD graduate
Back to the top
Rights
RightsDeclaration
(ID = rulibRdec0006)
The author owns the copyright to this work.
RightsHolder
(type = personal)
Name
FamilyName
Kumar
GivenName
Ravish
Role
Copyright Holder
RightsEvent
Type
Permission or license
DateTime
(encoding = w3cdtf);
(qualifier = exact);
(point = start)
2017-04-14 18:09:39
AssociatedEntity
Name
Ravish Kumar
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
Back to the top
Technical
RULTechMD
(ID = TECHNICAL1)
ContentModel
ETD
OperatingSystem
(VERSION = 5.1)
windows xp
CreatingApplication
Version
1.5
DateCreated
(point = end);
(encoding = w3cdtf);
(qualifier = exact)
2017-04-17T14:59:01
DateCreated
(point = end);
(encoding = w3cdtf);
(qualifier = exact)
2017-04-17T14:59:01
ApplicationName
Microsoft® Word 2016
Back to the top
Statistical Profile