Investigation of Polymer-Asphalt Compatibility Using Molecular Dynamics Simulation.

Polymer modification is a promising approach to enhancing the performance of asphalt binders. However, a major issue plaguing polymer mixing with asphalt is the phase separation of these two components post-mixing. In the field of polymer science, the Flory-Huggins theory has been long established as the way to describe the conditions under which a mixture is stable or unstable.

Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulations.

The probe rheology simulation technique is a technique for measuring the viscosity of a fluid by measuring the motion of an inserted probe particle. This approach has the benefit of greater potential accuracy at a lower computational cost than other conventional simulation techniques used for the calculation of mechanical properties, such as the Green-Kubo approach and nonequilibrium molecular dynamics simulations, and the potential to allow for sampling local variations of properties. This approach is implemented and demonstrated for atomistically detailed models.