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Morphometric Approach to Many-Body Correlations in Hard Spheres.
- Source :
-
Physical review letters [Phys Rev Lett] 2019 Feb 15; Vol. 122 (6), pp. 068004. - Publication Year :
- 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 fivefold symmetric structures appear lower in free energy than fourfold symmetric structures and from a single reaction path predict a dynamical barrier which scales linearly in the compressibility factor. The method provides a new route to assess changes in the free energy landscape at volume fractions dynamically inaccessible to conventional techniques.
Details
- Language :
- English
- ISSN :
- 1079-7114
- Volume :
- 122
- Issue :
- 6
- Database :
- MEDLINE
- Journal :
- Physical review letters
- Publication Type :
- Academic Journal
- Accession number :
- 30822057
- Full Text :
- https://doi.org/10.1103/PhysRevLett.122.068004