Polymer-modified asphalt has been widely used in the road engineering field because of its excellent physical and chemical properties compared to virgin asphalt. To investigate the intrinsic interaction between polymer modifier and virgin asphalt, the molecular dynamics simulation was used to analyze different modified asphalt systems. Firstly, the models of the polymer-modified asphalts were constructed according to a four-component analysis, and then changes of the intrinsic interaction and compatibility between two components were detected using the related simulation parameters. The results confirmed that the physical blending and chemical reaction were crucial factors leading to molecular interaction between the modifier and virgin asphalt, which directly determined the microphase separation of the modified asphalt. Moreover, the interaction was also varying with types of modified asphalt, which showed consistency with the experiment phenomenon. Based on these analyses, the results of the current work were conducive to serve for the modified asphalt technology.
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