Multi-scale characterization of lignin modified bitumen using experimental and molecular dynamics simulation methods

• The molecular model of lignin modified bitumen was established. influence on the thermodynamics, rheological and adhesion properties were investigated. correlation between microscale macroscale performance built. dynamic diffusion self-healing predicted. Lignin, as a major waste from biofuel paper industries, could be utilized modifier to enhance relevant bitumen. However, effects thermodynamics structure are rarely studied. Meanwhile, potential modification mechanism is still unclear. Molecular dynamics (MD) simulation laboratory experimental methods combined explore characteristics, well with different dosages (10, 20 30 wt%) prepared. DSR results view reveal that significantly improve modulus, elastic recovery rutting resistance bitumen, but it adversely affects fatigue performance. MD perspective show increase density, cohesive energy shear viscosity, modulus adhesive strength free volume, coefficient ability weakened dosage. simulations consistent data. Furthermore, correlations indicate physical both depend dramatically. findings this research can provide insights for an in-depth understanding effect