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Morphometric Approach to Many-Body Correlations in Hard Spheres

Research output: Contribution to journalLetter

Original languageEnglish
Article number068004
Number of pages6
JournalPhysical Review Letters
Volume122
Issue number6
Early online date14 Feb 2019
DOIs
DateAccepted/In press - 7 Dec 2018
DateE-pub ahead of print - 14 Feb 2019
DatePublished (current) - 15 Feb 2019

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.

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  • Full-text PDF (accepted author manuscript)

    Rights statement: This is the author accepted manuscript (AAM). The final published version (version of record) is available online via APS at https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.122.068004 . Please refer to any applicable terms of use of the publisher.

    Accepted author manuscript, 1 MB, PDF-document

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