Microscopic Properties of Asphalt and Polyethylene at an Extraordinary High Dosage through Molecular Dynamics Simulation

Using waste plastics in asphalt mixtures could be an exploratory way to dispose of waste plastics. This study aims to investigate the microscopic properties between asphalt and polyethylene (PE) at an extraordinary dosage of 20 wt.%. Various types of PE with different degrees of polymerization (DP) and structural configurations were considered. Molecular dynamics simulations were used to calculate the mechanical parameters, free volume ratio (FVR), and Flory–Huggins parameter of the resulting PE-modified asphalt (PEA). Two types of PEA were made and characterized by fluorescence microscopy. The simulation results indicate that the addition of PE reduces the density of modified asphalt by less than 5%, and a higher density of PEA is associated with a lower FVR. When the FVR is close, the mechanical properties are greatly influenced by the DP and configuration. The DP and the number of chains are the main parameters impacting the compatibility between PE and asphalt, based on the Flory–Huggins parameter analysis. Decreasing the DP of PE (e.g., 50, with a minimum Flory–Huggins parameter and a relative molecular mass of 1300) will significantly increase the compatibility between asphalt and PE. LDPE−2 has better compatibility with asphalt, possibly because LDPE−2 has higher purity. These findings provide valuable insights into plastic thermal cracking and industrial modification practices.