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Characterization of asphalt properties and asphalt-aggregate interaction using molecular dynamics simulation
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Xu, Guangji. Characterization of asphalt properties and asphalt-aggregate interaction using molecular dynamics simulation. Retrieved from https://doi.org/doi:10.7282/T33J3GXK

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TitleCharacterization of asphalt properties and asphalt-aggregate interaction using molecular dynamics simulation
NameXu, Guangji (author); WANG, HAO (chair); Balaguru, Perumalsamy (internal member); Yong, Yook-Kong (internal member); Vishnyakov, Aleksey (outside member); Rutgers University; Graduate School - New Brunswick
Date Created2017
Other Date2017-05 (degree)
SubjectCivil and Environmental Engineering, Asphalt concrete, Molecular dynamics--Computer simulation
Extent1 online resource (xiv, 157 p. : ill.)
DescriptionThe objectives of this dissertation are to discover the chemo-mechanical relationship of asphalt binder, to investigate asphalt-aggregate interfacial mechanical behavior, and to understand moisture damage and rejuvenation mechanism using computational modeling. Molecular dynamics (MD) simulations were utilized to understand the properties of assemblies of asphalt molecules in terms of their chemical compositions, molecular structures and atomic interaction, which serve as complements to conventional laboratory experiments conducted at the macroscopic level. Molecular models of asphalt material were prepared and a series of molecular simulations were carried out. The following tasks were conducted using MD simulations: (1) identify and validate available molecular models of asphalt binder; (2) predict physical, thermodynamic, rheological, and diffusive properties of asphalt binder; (3) build atomistic models for asphalt-aggregate interface, and study adhesion and moisture damage; (4) link asphalt chemical compositions to asphalt properties and asphalt-aggregate interfacial interaction; (5) develop molecular models for aged asphalt, and investigate how oxidative aging affect properties of asphalt binders; (6) build molecular model for asphalt rejuvenator, and investigate interaction between virgin and aged asphalt binder with rejuvenator effect. The MD simulation results showed a reasonable agreement with experimental data and observations. MD simulation can be used as a powerful tool to study asphalt properties, giving the optimal molecular models and appropriate force field are available. Fundamental chemo-physical and chemo-mechanical relationship of asphalt binders can be studied by MD simulations. Insights into the deformation and failure mechanism of asphalt-aggregate interface at an atomistic scale provided by MD simulations enable better understand adhesion and moisture damage of asphalt mixture. The molecular interactions between virgin asphalt, aged asphalt, and rejuvenator is a sophisticated process but of great practical importance for recycling of asphalt binder. MD investigations can be further used to select the optimum type and amount of rejuvenator in an accelerated manner with less experiment effort.
NotePh.D.
NoteIncludes bibliographical references
Noteby Guangji Xu
Genretheses, ETD doctoral
Persistent URLhttps://doi.org/doi:10.7282/T33J3GXK
Languageeng
CollectionGraduate School - New Brunswick Electronic Theses and Dissertations
Organization NameRutgers, The State University of New Jersey
RightsThe author owns the copyright to this work.
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