Comparative Effects of Fischer–Tropsch Waxes with Different Carbon-Chain Ranges on Warm-Mix Asphalt Performance: An Experimental and Molecular Dynamics Simulation Study

Fischer–Tropsch (FT) wax is widely used as an organic warm-mix asphalt (WMA) additive, lowering binder viscosity during construction while improving high-temperature deformation resistance in service; however, the comparative responses of SBS-modified asphalt to different FT wax grades remain insufficiently understood. Sasobit and three FT waxes with different carbon-chain ranges (FT 80, FT 90, FT 100) were incorporated into SBS-modified asphalt at about 7.0 wt%, and their effects on macroscopic performance, rheology, molecular packing, and diffusion were evaluated using physical-property tests, rotational viscosity, dynamic shear rheometer (DSR) testing, and molecular dynamics (MD) simulation. In the MD analysis, the wax additives were represented by linear alkane molecules with different chain lengths, and the systems were subjected to structural optimization, annealing, and NPT equilibration using the COMPASS III force field before the molecular descriptors were evaluated. The experimental results showed that all four additives produced a trade-off between increased high-temperature stiffness and reduced low-temperature ductility. Sasobit gave the strongest viscosity reduction (>70% above 165 °C), while FT 90 and FT 100 showed more stable, predictable viscosity–temperature behavior favorable for a wider construction window. DSR results showed higher complex modulus and lower phase angle for all modified binders at low frequencies, suggesting an increased elastic contribution and greater resistance to deformation under the tested rheological conditions; FT 80 produced the greatest stiffening but also the largest free volume and loosest molecular packing, whereas FT 100 increased cohesive energy density and reduced free volume, reflecting denser packing and stronger intermolecular cohesion. MD simulations revealed that FT wax enhanced short-time local molecular mobility and segment diffusion in its molten state (explaining the warm-mix viscosity reduction), whereas macroscopic stiffening and ductility loss at ambient temperatures were dictated by wax microcrystallization and physical network constraints that restricted long-range chain relaxation. By comparing three FT wax grades and Sasobit under the same experimental dosage and testing framework, this study provides a controlled assessment of the relationships among wax-grade characteristics, binder-scale rheological responses, and MD-derived molecular descriptors.