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Coarse grained molecular simulation of thermodynamic properties and compatibility of polymer and plastic modified asphalt
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TitleInfo
Title
Coarse grained molecular simulation of thermodynamic properties and compatibility of polymer and plastic modified asphalt
Name
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Tang
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Jin
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Jin Tang
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author
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Wang
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Hao
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Hao Wang
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Advisory Committee
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Balaguru
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Perumalsamy
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Perumalsamy Balaguru
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member
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Yong
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Yook-Kong
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Yook-Kong Yong
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Advisory Committee
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member
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Dutt
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Meenakshi
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Meenakshi Dutt
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Advisory Committee
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Rutgers University
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School of Graduate Studies
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theses
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2022
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2022-10
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2022
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English
Abstract
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Asphalt binder is produced from crude oil and used as common construction material for pavement surface of roadways, airports, and bridge decks. Asphalt can be modified using polymer to improve engineering properties and promote use of recycled material. This study aims to develop coarse grained models of asphalt binder and conduct molecular simulation to investigate thermodynamic properties and nanostructure of asphalt binder and understand the interaction and compatibility mechanism of polymer/plastic modified asphalt using molecular dynamics (MD) simulation.
The scope of work mainly includes: (1) building coarse gained dissipative particle dynamics (DPD) models of 12-components asphalt binder, and validating the model through experimental measurements at the nanoscale; (2) studying stacking behavior of asphaltene, diffusion properties of asphalt components, the relationship between aggregation of asphaltene and relative viscosity of asphalt binder, and colloidal structure of asphalt binders; (3) analyzing the compatibility between asphalt binder with different SARA (asphaltene, aromatic, resin and saturate) fractions and SBS (styrene–butadiene–styrene) polymers with different chain structures; (4) developing the generalized coarse grained molecular dynamic model for three-component asphalt binder and validating the model through density and viscosity; and (5) analyzing the effect of polyethylene (PE) structures on storage stability and self-healing potential of PE modified asphalt binder.
The results of coarse grained simulation were found reasonably consistent with the laboratory data and experimental findings. Coarse grained simulation is allowed to build a greater simulation system with less computing resource and fast computing speed as compared to traditional all-atom simulation. The thermodynamic properties and compatibility of polymer/plastic modified asphalt binders can be well represented from both dissipative particle dynamics and coarse grained MD, which can help material design of modified asphalt using an integrated computational and experimental approach. Besides, coarse grained simulation can be used to observe the micro-structures inner the greater-size asphalt binder, such as asphaltene aggregation behavior, the colloidal structure of asphalt binders, confirmation of polymer chains, and so on. This study suggests that coarse grained simulation is a helpful and useful technique to investigate the fundamental chemo-physical properties of polymer modified asphalt binders at the mesoscale.
The scope of work mainly includes: (1) building coarse gained dissipative particle dynamics (DPD) models of 12-components asphalt binder, and validating the model through experimental measurements at the nanoscale; (2) studying stacking behavior of asphaltene, diffusion properties of asphalt components, the relationship between aggregation of asphaltene and relative viscosity of asphalt binder, and colloidal structure of asphalt binders; (3) analyzing the compatibility between asphalt binder with different SARA (asphaltene, aromatic, resin and saturate) fractions and SBS (styrene–butadiene–styrene) polymers with different chain structures; (4) developing the generalized coarse grained molecular dynamic model for three-component asphalt binder and validating the model through density and viscosity; and (5) analyzing the effect of polyethylene (PE) structures on storage stability and self-healing potential of PE modified asphalt binder.
The results of coarse grained simulation were found reasonably consistent with the laboratory data and experimental findings. Coarse grained simulation is allowed to build a greater simulation system with less computing resource and fast computing speed as compared to traditional all-atom simulation. The thermodynamic properties and compatibility of polymer/plastic modified asphalt binders can be well represented from both dissipative particle dynamics and coarse grained MD, which can help material design of modified asphalt using an integrated computational and experimental approach. Besides, coarse grained simulation can be used to observe the micro-structures inner the greater-size asphalt binder, such as asphaltene aggregation behavior, the colloidal structure of asphalt binders, confirmation of polymer chains, and so on. This study suggests that coarse grained simulation is a helpful and useful technique to investigate the fundamental chemo-physical properties of polymer modified asphalt binders at the mesoscale.
Subject
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Topic
Engineering
Subject
(authority = RUETD)
Topic
Chemical engineering
Subject
(authority = RUETD)
Topic
Environmental engineering
Subject
(authority = local)
Topic
Aggregation
Subject
(authority = local)
Topic
Coarse grained molecular simulation
Subject
(authority = local)
Topic
Compatibility
Subject
(authority = local)
Topic
Polymer/plastic modified asphalt
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Rutgers University Electronic Theses and Dissertations
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School of Graduate Studies Electronic Theses and Dissertations
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http://dissertations.umi.com/gsnb.rutgers:12112
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doi:10.7282/t3-c9kg-v409
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1 online resource (184 pages) : illustrations
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Ph.D.
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Includes bibliographical references
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The author owns the copyright to this work.
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Tang
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Jin
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Permission or license
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2022-12-01T12:36:33
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Jin Tang
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Rutgers University. School of Graduate Studies
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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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2022-12-01
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2024-11-30
Type
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Access to this PDF has been restricted at the author's request. It will be publicly available after November 30, 2024
Copyright
Status
Copyright protected
Availability
Status
Open
Reason
Permission or license
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2022-09-30T15:32:45
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