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Investigation of the relation between local diffusivity and local inherent structures in the Kob-Andersen Lennard-Jones model

Emilia La Nave·Srikanth Sastry·Francesco Sciortino
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Abstract

We analyze one thousand independent equilibrium trajectories of a system of 155 Lennard Jones particles to separate in a model-free approach the role of temperature and the role of the explored potential energy landscape basin depth in the particle dynamics. We show that the diffusion coefficient $D$ can be estimated as a sum over over contributions of the sampled basins, establishing a connection between thermodynamics and dynamics in the potential energy landscape framework. We provide evidence that the observed non-linearity in the relation between local diffusion and basin depth is responsible for the peculiar dynamic behavior observed in supercooled states and provide an interpretation for the presence of dynamic heterogeneities.

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Emilia La Nave, Srikanth Sastry, Francesco Sciortino. 2006-01-02. Investigation of the relation between local diffusivity and local inherent structures in the Kob-Andersen Lennard-Jones model. https://doi.org/10.1103/physreve.74.050501

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