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Three-state heterogeneity in a model two-dimensional equilibrium liquid

Tamoghna Das,J. Douglas

Published 2019 in Journal of Molecular Liquids

ABSTRACT

Abstract Three structural populations with distinct average mobility are identified within an equilibrium two-dimensional Lennard-Jones fluid simulated via molecular dynamics at a constant temperature and varying density. In particular, quantification of the immediate structural neighborhood of particles by a tessellation allows us to identify three distinct structural states by the shapes of the tessellation cells. Irrespective of dynamic particle exchange among these populations, each population is observed to maintain their own thermodynamic and average dynamic properties across the liquid-solid transition. We expect these findings to be useful in developing a better understanding of the structural origin of dynamical heterogeneity in complex fluids, defined in terms of local mobility fluctuations.

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