The Progress of the Interfacial Diffusion between Virgin and Aged Asphalt Based on Molecular Dynamics Simulation: A Review

The utilization rate of reclaimed asphalt pavement is significantly low in the sustainable design process of asphalt roads. Numerous researchers have extensively investigated the recycling and utilization of reclaimed asphalt pavements from various perspectives. Molecular dynamics simulations could elucidate the diffusion phenomenon occurring at the molecular scale between virgin and aged asphalt interfaces. This review provides a comprehensive summary of the simulation methods and applications of molecular dynamics simulation in the interface diffusion problem between virgin and aged asphalt. Diffusion theory and model testing methods are discussed. The review proposes the basic steps of molecular dynamics simulation and summarizes the molecular models with the corresponding parameter settings of virgin asphalt and aged asphalt. Moreover, the current influencing factors on the interfacial diffusion problem of virgin and aged asphalt are discussed. The paper explores the validation parameters including density, viscosity, radial distribution function (RDF), glass transition temperature, and solubility parameters based on the existing research. Molecular dynamics simulation could simulate interface diffusion at a micro-scale and clarify the diffusion depth and influence range of different asphalts. The purpose of the study of molecular dynamics is to solve interface issues and advance optimization of reclaimed materials.