Morphometric Approach to Many-Body Correlations in Hard Spheres

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Abstract

We model the thermodynamics of local structures within the hard sphere liquid at arbitrary volume fractions through the morphometric calculation of n-body correlations. We calculate absolute free energies of local geometric motifs in excellent quantitative agreement with molecular dynamics simulations across the liquid and supercooled liquid regimes. We find a bimodality in the density library of states where five-fold symmetric structures appear lower in free energy than four-fold symmetric structures, and from a single reaction path predict an Arrhenius-like scaling of local relaxation dynamics. The method provides a new route to assess changes in the free energy landscape at volume fractions dynamically inaccessible to conventional techniques.
Original languageEnglish
Article number068004
Number of pages6
JournalPhysical Review Letters
Volume122
Issue number6
Early online date14 Feb 2019
DOIs
Publication statusPublished - 14 Feb 2019

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