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In order to understand the diffusion behavior of polyurethane (PU) in asphalt and the adhesion between modified asphalt and aggregate, the diffusion system of PU-modified asphalt was studied by molecular dynamics simulation software. Asphalt molecular model, PU molecular model, and PU-modified asphalt molecular model were established, respectively, and were geometrically optimized. The interface model between original asphalt molecule and aggregate, modified asphalt molecule and aggregate, PU molecule and asphalt molecule are established. The diffusion coefficient is calculated from the mean square displacement curve of asphalt and PU, so as to characterize the diffusion ability of asphalt and PU. The adhesion between modified asphalt and aggregate is characterized the interface energy between modified asphalt and aggregate. The results show that the molecular movement of the two substances is relatively active, and the micro-holes in the system structure can be filled in a short time. The interface energy between PU-modified asphalt and aggregate is more significant than that between original asphalt and aggregate. PU-modified asphalt has good diffusion ability and better adhesion with aggregate.

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