Chemical characterizations and molecular dynamics simulations on different rejuvenators for aged bitumen recycling

Molecular dynamics (MD) simulation is an advanced tool to explore the interaction mechanism between aged bitumen and rejuvenators at nanoscale. However, general MD molecular structures of led lower quantify inaccuracy outputs. This study aims developing more realistic models represent generic for recycling. Four types (bio-oil, engine-oil, naphthenic-oil, aromatic-oil) are characterized in terms element analysis, functional groups distribution observed from Attenuated total reflectance-Fourier-transform infrared (ATR-FTIR) spectroscopy, average weight. Afterward, determined validated. Further, simulations performed predict energetic, dynamic, volumetric, structural properties various rejuvenators. Based on chemical characteristics, formula bio-oil, aromatic-oil derived as C19H36O2, C22H44, C26H48, C30H40. From simulations, ranking density glass transition temperature four different AO > NO BO EO, which same experimental results. It proves that established reasonable. Various display thermodynamics properties. The exhibits highest potential energy, cohesive energy density, solubility parameter. Besides, order expansion coefficient diffusion EO AO, while viscosity presents opposite sequence. Moreover, fractional free volume values follow AO. occurrence probability bio-oil molecules higher than engine-oil naphthenic-oil. develops representative helps understand difference chemo-physical among