Performance characteristics of asphalt materials based on molecular dynamics simulation - A review

Molecular simulation method has been widely applied to various fields with the rapid development of computational techniques. Molecular dynamics (MD) simulation applications in asphalt material were introduced in this paper. Procedures of conducting MD simulation and significant parameters were illustrated and promotions of asphalt molecular model were summarized to get a better results in further simulation. Asphalt mechanical properties, interactions between various fractions, diffusion behaviors, and effects of aging and modifier investigated by MD simulation were presented. Interface properties of asphalt/aggregate including adhesion and mechanical effect of moisture on interface were efficiently predicted by MD simulation. The review results indicated that MD simulation method was found to act as an applicable tool to predict the performances of asphalt materials and bridge the gap between macro and micro scope behaviors. This technique significantly help understand MD simulation application characteristics in asphalt materials including adhesion, cohesion, diffusion, and engineering prediction in terms of the effects of several factors and give insights to a wide usage of MD simulation in the future.