Seeking Structural Clues to Propensity in Simulations of Glass Formers

Propensity in a supercooled liquid is the idea that at a given time, the structure surrounding each particle exerts some influence on the magnitude of the particle's subsequent motion. Particles with the tendency to move extreme distances are observed by running multiple simulations of the system; each with the same starting positions but with randomized velocities consistent with the temperature. Specifically, we are examining the Kob-Andersen binary Lennard-Jones glass former. We look to correlate the particles' propensity with various structural factors. Further confirmation of important structures is determined by changing the size of one particle in the simulation and re-doing the analysis. This should in principle reveal structures that play an important role in the glass transition.