Non-equilibrium variable distributions in Lennard-Jones MD systems

We analyze 2-dimensional and 3-dimensional atomistic numerical systems utilizing a Lennard-Jones potential to investigate non-equilibrium dynamics exhibited at low-temperature supercooled states. The widely regarded theory of dynamic facilitation in supercooled liquids posits the existence of dynamic heterogeneities observable as so-called regions of high and low mobility. We attempt to quantify the effects of such heterogeneities on the measurable quantities such as the orientational structure parameter and Kurtosis of the velocity distribution. Namely, we are interested in studying the impact of thermostats on the non-equilibrium states of the system. We utilize a wide range of common and custom-created thermostats to observe how the temporal or spatial definitions of temperature influence the emergence of non-equilibrium effects in possible glass-formers.