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Molecular dynamics study of chemo-mechanical properties of asphalt binder
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Sun, Wei. Molecular dynamics study of chemo-mechanical properties of asphalt binder. Retrieved from https://doi.org/doi:10.7282/t3-tvdq-b829

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TitleMolecular dynamics study of chemo-mechanical properties of asphalt binder
NameSun, Wei (author); Wang, Hao (chair); Balaguru, Perumalsamy P.B. (member); Fahrenfeld, Nicole N.F. (member); Zhang, Yunlong Y.Z. (member); Wang, Hao H.W. (member); Rutgers University; School of Graduate Studies
Date Created2022
Other Date2022-01 (degree)
SubjectMaterials Science, Civil engineering, AFM, Asphalt binder, Chemo-mechanical, Molecular simulation, Nanovoids formation, Self-healing
Extent169 pages : illustrations
DescriptionAsphalt binder is an extensively used material as the paving surface of asphalt pavement. As is exposed to traffic load and environment, cracks are usually observed during the service life due to the mechanical damage. This dissertation aims at exploring molecular-level chemo-mechanical property of asphalt binder using molecular dynamics (MD) simulation. Atomistic models of asphalt binder were established, and SARA fractions were adopted to represent the chemical composition of asphalt binder. Several perspects of asphalt binder were investigated: (a) thermodynamics and rheological properties; (b) self-healing behaviors at nanoscale; (c) nanovoid initiation and propagation; (d) surface mechanical properties from AFM tapping.

The thermodynamics and rheological properties of asphalt binder, such as density, solubility parameters, radial distribution function, viscosity, and dynamic shear modulus were calculated under the help of molecular dynamics simulation. The results showed agreement to the experimental measurements, which validated the molecular models. The intrinsic self-healing behavior of asphalt binder was studied through the simulated failure-healing-failure test. The evolution of volume and surface area of nanovoids were proved to be related to the temperature, loading rate, SARA ratio and aging. The initiation location was found to be related to the local chemistry. AFM simulation found that the adhesion force and modulus are affected by simulation parameters. Contours of surface height and SARA concentration were plotted, which showed a strong correlation with the mechanical indicators.

This study indicated that utilization of molecular dynamics simulation brought about nanoscale perspective of the mechanical behavior for asphalt binder, which can further help to improve the fundamental understandings of this materials. The mechanical response can be further examined at nanoscale to add more basic knowledge. Furthermore, molecular dynamics simulation also brought new energy for studying the relationship between chemistry and mechanical properties. Overall, the utilization of molecular dynamics simulation is promising; it serves as the complement of the experiments, fulfills the gap between the mechanism and the behaviors.
NotePh.D.
NoteIncludes bibliographical references
Genretheses
Persistent URLhttps://doi.org/doi:10.7282/t3-tvdq-b829
LanguageEnglish
CollectionSchool of Graduate Studies Electronic Theses and Dissertations
Organization NameRutgers, The State University of New Jersey
RightsThe author owns the copyright to this work.
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