Molecular dynamics simulation and experimental validation on the interfacial diffusion behaviors of rejuvenators in aged bitumen

This study aims to multiscale investigate the effects of rejuvenator type, temperature, and aging degree of bitumen on the diffusion behaviors of rejuvenators (bio-oil BO, engine-oil EO, naphthenic-oil NO, and aromatic-oil AO) in aged binders. The molecular dynamics (MD) simulation method is performed to detect the molecular-level diffusion...

Towards critical low-temperature relaxation indicators for effective rejuvenation efficiency evaluation of rejuvenator-aged bitumen blends

The relaxation behavior affected by aging and rejuvenation plays a crucial role in its low-temperature cracking potential of bitumen. However, there are limited studies on the relaxation performance of rejuvenated bitumen under different rejuvenation conditions. This paper aims to propose critical indicators to assess the rejuvenation efficiency...

Molecular dynamics simulation on bulk bitumen systems and its potential connections to macroscale performance: Review and discussion

Molecular dynamics (MD) simulation plays an effective role in predicting the critical properties and explaining the macroscale phenomenon at the nanoscale. This review summarized the application cases of MD simulations in various bitumen systems, considering aging, modification, and rejuvenation factors. Meanwhile, the potential relationships...

Review on the diffusive and interfacial performance of bituminous materials: From a perspective of molecular dynamics simulation

The cohesive and adhesive performances of bituminous materials significantly affect the service life of asphalt pavement. The molecular dynamics (MD) simulation method has been proved as an effective tool to predict the thermodynamics parameters of different multisubstance and multi-phase bitumen models during different diffusion, self-healing,...

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 the simple “singlemolecule” model of rejuvenator would bring the inaccuracy to simulation outputs due to a huge difference with its realistic multi-component chrematistic. This study...

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 the nanoscale. However, the general MD molecular structures of rejuvenators led to the lower quantify and inaccuracy of the simulation outputs. This study aims at developing more realistic molecular models to...

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

Lignin, as a major waste from biofuel and paper industries, could be utilized as a modifier to enhance the relevant performance of bitumen. However, the effects of lignin on the thermodynamics properties and molecular structure of bitumen are rarely studied. Meanwhile, the potential modification mechanism of lignin modified bitumen is still...