Polyurethane (PU), owing to its superior physicochemical properties, is considered an ideal modifier for asphalt. To improve the mechanical performance and service durability of asphalt pavements, PU-modified asphalts with varying dosages were prepared and evaluated through laboratory experiments and molecular dynamics simulations. Rheological, thermodynamic, and mechanical tests, as well as asphalt–aggregate adhesion energy calculations, were conducted to elucidate the modification mechanism, aging resistance, and interfacial behavior. The re...