Description of particle trajectories in classical Lennard-Jones liquids

Abstract
The trajectories of single particles in a simple Lennard-Jones (12-6) liquid show no regularities that facilitate an intuitively meaningful description. An analysis of the statistics of quasi-oscillations of the cartesian coordinates and of successive right-angle turns of the trajectories is attempted. Simple stochastic processes based on these characteristics lead to reasonable approximations to the self-diffusion constant. Other features discussed include fluctuations in kinetic, potential and total energy, the shape of the local potential field and the curvature of the trajectories.

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