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    Molecular Dynamics Study on the Effect of Mineral Composition on the Interface Interaction between Rubberized Asphalt and Aggregate

    Source: Journal of Materials in Civil Engineering:;2022:;Volume ( 034 ):;issue: 004::page 04022032
    Author:
    Lan Wang
    ,
    Le Zhang
    ,
    Yang Liu
    DOI: 10.1061/(ASCE)MT.1943-5533.0004169
    Publisher: ASCE
    Abstract: In order to explore the effect of aggregate type on the interface interaction between rubberized asphalt and aggregate, the representative molecules of base asphalt, rubberized asphalt, limestone (calcite), basalt (augite), and granite (quartz) were modeled by a molecular dynamics method. Additionally, asphalt–aggregate interface models were constructed by using the existing molecular models. The interface interaction between rubberized asphalt and different aggregates was analyzed by the radial distribution function (RDF), diffusion coefficient and adhesion energy density, and the simulation results were verified by a surface energy test. The results show that the interaction between asphalt and aggregate exists in the form of hydrogen bond, and the polarity of asphalt and aggregate has a great influence on the interaction. Calcite has the strongest interaction with asphalt among the three crystalline molecules. This conclusion further explains the phenomenon that alkaline aggregate has better adhesion to asphalt. The interaction between augite and crumb rubber is relatively strong, which leads to the maximum enhancement of the interaction between rubberized asphalt and augite. This study provides a reference for further research on the formation and failure of asphalt–aggregate interface interactions under various conditions and environments.
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      Molecular Dynamics Study on the Effect of Mineral Composition on the Interface Interaction between Rubberized Asphalt and Aggregate

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    http://yetl.yabesh.ir/yetl1/handle/yetl/4282043
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    contributor authorLan Wang
    contributor authorLe Zhang
    contributor authorYang Liu
    date accessioned2022-05-07T20:08:45Z
    date available2022-05-07T20:08:45Z
    date issued2022-01-24
    identifier other(ASCE)MT.1943-5533.0004169.pdf
    identifier urihttp://yetl.yabesh.ir/yetl1/handle/yetl/4282043
    description abstractIn order to explore the effect of aggregate type on the interface interaction between rubberized asphalt and aggregate, the representative molecules of base asphalt, rubberized asphalt, limestone (calcite), basalt (augite), and granite (quartz) were modeled by a molecular dynamics method. Additionally, asphalt–aggregate interface models were constructed by using the existing molecular models. The interface interaction between rubberized asphalt and different aggregates was analyzed by the radial distribution function (RDF), diffusion coefficient and adhesion energy density, and the simulation results were verified by a surface energy test. The results show that the interaction between asphalt and aggregate exists in the form of hydrogen bond, and the polarity of asphalt and aggregate has a great influence on the interaction. Calcite has the strongest interaction with asphalt among the three crystalline molecules. This conclusion further explains the phenomenon that alkaline aggregate has better adhesion to asphalt. The interaction between augite and crumb rubber is relatively strong, which leads to the maximum enhancement of the interaction between rubberized asphalt and augite. This study provides a reference for further research on the formation and failure of asphalt–aggregate interface interactions under various conditions and environments.
    publisherASCE
    titleMolecular Dynamics Study on the Effect of Mineral Composition on the Interface Interaction between Rubberized Asphalt and Aggregate
    typeJournal Paper
    journal volume34
    journal issue4
    journal titleJournal of Materials in Civil Engineering
    identifier doi10.1061/(ASCE)MT.1943-5533.0004169
    journal fristpage04022032
    journal lastpage04022032-11
    page11
    treeJournal of Materials in Civil Engineering:;2022:;Volume ( 034 ):;issue: 004
    contenttypeFulltext
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