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Molecular simulation of simple fluids and polymers in nanoconfinement
Descriptive
TitleInfo
Title
Molecular simulation of simple fluids and polymers in nanoconfinement
Name
(type = personal)
NamePart
(type = family)
Rasmussen
NamePart
(type = given)
Christopher John
NamePart
(type = date)
1983-
DisplayForm
Christopher Rasmussen
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 = personal)
NamePart
(type = family)
Chiew
NamePart
(type = given)
Yee
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Yee Chiew
Affiliation
Advisory Committee
Role
RoleTerm
(authority = RULIB)
internal member
Name
(type = personal)
NamePart
(type = family)
Vishnyakov
NamePart
(type = given)
Aleksey
DisplayForm
Aleksey Vishnyakov
Affiliation
Advisory Committee
Role
RoleTerm
(authority = RULIB)
internal member
Name
(type = personal)
NamePart
(type = family)
Garofalini
NamePart
(type = given)
Stephen H.
DisplayForm
Stephen H. Garofalini
Affiliation
Advisory Committee
Role
RoleTerm
(authority = RULIB)
outside 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
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theses
OriginInfo
DateCreated
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2012
DateOther
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(type = degree)
2012-10
Place
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xx
Language
LanguageTerm
(authority = ISO639-2b);
(type = code)
eng
Abstract
(type = abstract)
Prediction of phase behavior and transport properties of simple fluids and polymers confined to nanoscale pores is important to a wide range of chemical and biochemical engineering processes. A practical approach to investigate nanoscale systems is molecular simulation, specifically Monte Carlo (MC) methods. One of the most challenging problems is the need to calculate chemical potentials in simulated phases. Through the seminal work of Widom, practitioners have a powerful method for calculating chemical potentials. Yet, this method fails for dense and inhomogeneous systems, as well as for complex molecules such as polymers. In this dissertation, the gauge cell MC method, which had previously been successfully applied to confined simple fluids, was employed and extended to investigate nanoscale fluids in several key areas. Firstly, the process of cavitation (the formation and growth of bubbles) during desorption of fluids from nanopores was investigated. The dependence of cavitation pressure on pore size was determined with gauge cell MC calculations of the nucleation barriers correlated with experimental data. Additional computational studies elucidated the role of surface defects and pore connectivity in the formation of cavitation bubbles. Secondly, the gauge cell method was extended to polymers. The method was verified against the literature results and found significantly more efficient. It was used to examine adsorption of polymers in nanopores. These results were applied to model the dynamics of translocation, the act of a polymer threading through a small opening, which is implicated in drug packaging and delivery, and DNA sequencing. Translocation dynamics was studied as diffusion along the free energy landscape. Thirdly, we show how computer simulation of polymer adsorption could shed light on the specifics of polymer chromatography, which is a key tool for the analysis and purification of polymers. The quality of separation depends on the physico-chemical mechanisms of polymer/pore interaction. We considered liquid chromatography at critical conditions, and calculated the dependence of the partition coefficient on chain length. Finally, solvent-gradient chromatography was modeled using a statistical model of polymer adsorption. A model for predicting separation of complex polymers (with functional groups or copolymers) was developed for practical use in chromatographic separations.
Subject
(authority = RUETD)
Topic
Chemical and Biochemical Engineering
RelatedItem
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TitleInfo
Title
Rutgers University Electronic Theses and Dissertations
Identifier
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ETD
Identifier
ETD_4377
PhysicalDescription
Form
(authority = gmd)
electronic resource
InternetMediaType
application/pdf
InternetMediaType
text/xml
Extent
xi, 332 p. : ill.
Note
(type = degree)
Ph.D.
Note
(type = bibliography)
Includes bibliographical references
Note
(type = vita)
Includes vita
Note
(type = statement of responsibility)
by Christopher John Rasmussen
Subject
(authority = ETD-LCSH)
Topic
Monte Carlo method
Subject
(authority = ETD-LCSH)
Topic
Nanoscience
Identifier
(type = hdl)
http://hdl.rutgers.edu/1782.1/rucore10001600001.ETD.000066956
RelatedItem
(type = host)
TitleInfo
Title
Graduate School - New Brunswick Electronic Theses and Dissertations
Identifier
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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/T3959G9V
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
Rasmussen
GivenName
Christopher
Role
Copyright Holder
RightsEvent
Type
Permission or license
DateTime
(encoding = w3cdtf);
(qualifier = exact);
(point = start)
2012-10-04 15:22:09
AssociatedEntity
Name
Christopher Rasmussen
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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