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.
