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Morphometric Approach to Many-Body Correlations in Hard Spheres

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Morphometric Approach to Many-Body Correlations in Hard Spheres. / Robinson, Joshua; Turci, Francesco; Roth, Roland; Royall, Cp.

In: Physical Review Letters, Vol. 122, No. 6, 068004, 14.02.2019.

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@article{341f7592c1df44ab82bb6ec2b57d134d,
title = "Morphometric Approach to Many-Body Correlations in Hard Spheres",
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.",
author = "Joshua Robinson and Francesco Turci and Roland Roth and Cp Royall",
year = "2019",
month = "2",
day = "14",
doi = "10.1103/PhysRevLett.122.068004",
language = "English",
volume = "122",
journal = "Physical Review Letters",
issn = "0031-9007",
publisher = "American Physical Society (APS)",
number = "6",

}

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TY - JOUR

T1 - Morphometric Approach to Many-Body Correlations in Hard Spheres

AU - Robinson, Joshua

AU - Turci, Francesco

AU - Roth, Roland

AU - Royall, Cp

PY - 2019/2/14

Y1 - 2019/2/14

N2 - 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.

AB - 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.

U2 - 10.1103/PhysRevLett.122.068004

DO - 10.1103/PhysRevLett.122.068004

M3 - Letter

C2 - 30822057

VL - 122

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 6

M1 - 068004

ER -