Conventional asphalt binder derived from the petroleum refining process is widely used in pavement engineering. However, asphalt binder is a non-renewable material. Therefore, the use of a co-production of renewable bio-oil as a modifier for petroleum asphalt has recently been getting more attention in the pavement field due to its renewability and its optimization for conventional petroleum-based asphalt binder. Significant research efforts have been done that mainly focus on the mechanical properties of bio-asphalt binder. However, there is still a lack of studies describing the effects of the co-production on performance of asphalt binders from a micro-scale perspective to better understand the fundamental modification mechanism. In this study, a reasonable molecular structure for the co-production of renewable bio-oils is created based on previous research findings and the observed functional groups from Fourier-transform infrared spectroscopy tests, which are fundamental and critical for establishing the molecular model of bio-asphalt binder with various biomaterials contents. Molecular simulation shows that the increase of biomaterial content causes the decrease of cohesion energy density, which can be related to the observed decrease of dynamic modulus. Additionally, a parameter of Flexibility Index is employed to characterize the ability of asphalt binder to resist deformation under oscillatory loading accurately.
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