Multi-component analysis, molecular model construction, and thermodynamics performance prediction on various rejuvenators of aged bitumen

The molecular dynamics (MD) simulation method is proved as an efficient tool to explore the intermolecular interaction between rejuvenators and aged bitumen, but simple “single-molecule” model of rejuvenator would bring inaccuracy outputs due a huge difference with its realistic multi-component chrematistic. This study aims in-depth analyze chemical components four commonly-used Gas chromatography-mass spectrometry (GC–MS) method, propose their models for first time. Further, MD simulations are performed on various anticipate compare atomic-level properties. GC–MS results reveal that petroleum-based more complicated than bio-oil (BO). alkane, naphthenic, aromatic molecules main constituents engine-oil (EO), naphthenic-oil (NO), aromatic-oil (AO) rejuvenators. experimental density validate reliability these From outputs, there significant in energetic indices, cohesive energy (CED), solubility parameter δ, volumetric parameters, dynamic behaviors, structural indicators, expansion coefficient (α β), isobaric heat capacity (Cp) However, based not accurate because polycyclic heavy-weight detected considered. detects thermodynamics properties proposes further rejuvenation bitumen.