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Software tools for molecule-based kinetic modeling of complex systems
Descriptive
TitleInfo
Title
Software tools for molecule-based kinetic modeling of complex systems
Name
(type = personal)
NamePart
(type = family)
Hou
NamePart
(type = given)
Zhen
NamePart
(type = date)
1976-
DisplayForm
Zhen Hou
Role
RoleTerm
(authority = RULIB)
author
Name
(type = personal)
NamePart
(type = family)
Klein
NamePart
(type = given)
Michael T
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Michael T Klein
Affiliation
Advisory Committee
Role
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chair
Name
(type = personal)
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(type = family)
Neimark
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(type = given)
Alexander V
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Alexander V Neimark
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Advisory Committee
Role
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(authority = RULIB)
internal member
Name
(type = personal)
NamePart
(type = family)
Glasser
NamePart
(type = given)
Benjamin J
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Benjamin J Glasser
Affiliation
Advisory Committee
Role
RoleTerm
(authority = RULIB)
internal member
Name
(type = personal)
NamePart
(type = family)
Saeger
NamePart
(type = given)
Roland B
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Roland B Saeger
Affiliation
Advisory Committee
Role
RoleTerm
(authority = RULIB)
outside member
Name
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NamePart
Rutgers University
Role
RoleTerm
(authority = RULIB)
degree grantor
Name
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NamePart
Graduate School - New Brunswick
Role
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(authority = RULIB)
school
TypeOfResource
Text
Genre
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theses
OriginInfo
DateCreated
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2011
DateOther
(qualifier = exact);
(type = degree)
2011-05
Place
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xx
Language
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(type = code)
eng
Abstract
(type = abstract)
Modeling complex process chemistries with complex feedstocks involves several aspects: composition modeling of the complex feedstock, reaction modeling of the complex chemistry, and structure property correlations to provide feed and product property estimation. This thesis was developed to automate these modeling techniques and to provide an integrated approach for combing these modeling aspects into a continuous package. The first contribution of this thesis is the development of an automated composition modeling tool called the composition model editor (CME). CME uses a statistical hybrid approach to describe a complex feedstock in terms of a set of structural attributes expressed by probability density functions (PDF). Through optimizing a limited set of attribute PDF parameters, CME can obtain a molecular composition array (MCA) for a feedstock based on limited analytical information. The second contribution of this thesis is the development of a series of automated techniques that are useful for reaction modeling. Firstly, an attribute reaction modeling (ARM) approach is developed for complex process chemistries. ARM can condense a kinetic model by allowing the number of ODEs to be far less than the number of species for a complex system, while maintaining the full molecular detail of the model. Secondly, reaction family and LFER concepts are used to control the number of kinetic parameters for a complex model. Thirdly, the ability to impose LHHW rate law allows for heterogeneous systems involving with catalysts. Last but not least, various process configurations are addressed to satisfy the kinetic modeling for complex process chemistries. The third and final contribution of this thesis is the creation of a structure correlation module used to provide data support for kinetic modeling as well as composition modeling. Group contribution methods and the quantum chemistry package are applied to estimate thermodynamic properties. A supplemental database is developed to manage property data in a high efficient way. The above contributions were then successfully applied to the development of detailed kinetic and feedstock models for complex process chemistries, including complex feedstock characterizations, lignin pyrolysis, and resid pyrolysis.
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_3186
PhysicalDescription
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electronic resource
InternetMediaType
application/pdf
InternetMediaType
text/xml
Extent
xi, 234 p. : ill.
Note
(type = degree)
Ph.D.
Note
(type = bibliography)
Includes bibliographical references
Note
(type = statement of responsibility)
by Zhen Hou
Subject
(authority = ETD-LCSH)
Topic
Raw materials--Computer simulation
Identifier
(type = hdl)
http://hdl.rutgers.edu/1782.1/rucore10001600001.ETD.000061271
RelatedItem
(type = host)
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/T3ZK5G1S
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
Hou
GivenName
Zhen
Role
Copyright Holder
RightsEvent
Type
Permission or license
DateTime
(encoding = w3cdtf);
(qualifier = exact);
(point = start)
2011-03-25 16:09:19
AssociatedEntity
Name
Zhen Hou
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
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10125824
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10127360
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