Applications of molecular dynamics in asphalt pavement mixture studies

Abstract

The rapid development of high-performance computing facilities and techniques in recent years has made molecular dynamics (MD) a feasible tool for studying the behaviors of asphalt mixtures under various operating conditions. MD is capable of building relationships between chemical structures of material and its macroscopic properties. This study first conducts a literature review of the various applications ofMDin asphaltmixture studies. A summary is made on the techniques and approaches adopted by researchers, and the main application areas of MD in asphalt mixture studies so far. Next, based on the basic concepts of MD, an analysis is performed to evaluate the strengths of the different techniques and approaches adopted, including the types of molecular models employed. Also evaluated are their relative abilities in explaining the behaviors of asphalt mixtures, such as mechanical properties, self-healing and rejuvenator diffusion behaviors, and the stability of asphalt-aggregate interfacial bonding under the influence of several factors. Based on the results of these evaluations, the limitations of MD applications in asphalt mixture studies would be identified. Finally, taking into consideration the strengths and limitations of MD, possible new techniques and potential new application areas are proposed and explained.