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User-controlled kinetic network generation with INGen
Descriptive
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Text
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Title
User-controlled kinetic network generation with INGen
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ETD_2059
Identifier
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http://hdl.rutgers.edu/1782.2/rucore10001600001.ETD.000051782
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eng
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theses
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Topic
Chemical and Biochemical Engineering
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Topic
Chemical engineering--Data processing
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(authority = ETD-LCSH)
Topic
Application software
Abstract
A new kinetic model building software tool, INGen, was developed to allow, for the first time, large and detailed kinetic models to be built by chemists and chemical engineers without specific expertise in advanced computer programming languages. The creation of INGen put this power in the hands of chemists and chemical engineers by allowing any user the ability to model complex kinetic networks via a logical interface. The advanced theory of chemical reaction mechanisms and the need for extensive programming were thus incorporated into the interface instead of being required to be user supplied. In its tangible form, INGen represents a universal hydrocarbon model builder capable of producing pathways and mechanistic models for acid, metal, and free radical type chemistries. Mechanistically inclined pathways offer users more information and control over carbenium ion transitions for the PCP isomerization and cracking of paraffins. The user interface lies within the Microsoft Excel framework for quick tabulation and analysis of results, and ties strongly to CambridgeSoft’s ChemDraw software for ease of species creation and structure analysis. INGen thus represents a paradigm shift in the development of molecule based modeling techniques.
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electronic resource
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ix, 142 p. : ill.
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Ph.D.
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Includes bibliographical references
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by Craig Allen Bennett
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Bennett
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Craig Allen
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Craig Allen Bennett
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Klein
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Michael
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chair
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Michael T Klein
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Glasser
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Benjamin
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internal member
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Benjamin J Glasser
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Roth
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Charles
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Charles M Roth
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Saeger
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Roland
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Roland B Saeger
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Rutgers University
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Graduate School - New Brunswick
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school
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2009
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2009-10
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xx
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Rutgers University Electronic Theses and Dissertations
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ETD
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Graduate School - New Brunswick Electronic Theses and Dissertations
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rucore19991600001
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doi:10.7282/T3J103B4
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ETD doctoral
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Rights
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The author owns the copyright to this work
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Copyright protected
Notice
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Availability
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Open
Reason
Permission or license
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Bennett
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Craig
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Craig Bennett
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Rutgers University. Graduate School - New Brunswick
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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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ETD
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9328640
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