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Inherent-Structure Dynamics and Diffusion in Liquids

T. Keyes·J. Chowdhary
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Abstract

The self-diffusion constant D is expressed in terms of transitions among the local minima of the potential (inherent structure, IS) and their correlations. The formulae are evaluated and tested against simulation in the supercooled, unit-density Lennard-Jones liquid. The approximation of uncorrelated IS-transition (IST) vectors, D_{0}, greatly exceeds D in the upper temperature range, but merges with simulation at reduced T ~ 0.50. Since uncorrelated IST are associated with a hopping mechanism, the condition D ~ D_{0} provides a new way to identify the crossover to hopping. The results suggest that theories of diffusion in deeply supercooled liquids may be based on weakly correlated IST.

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T. Keyes, J. Chowdhary. 2000-12-06. Inherent-Structure Dynamics and Diffusion in Liquids. https://doi.org/10.1103/physreve.64.032201

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