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Hydrodynamic properties of the perfect hard-sphere crystal: microscopic computations with Helfand moments

Authors
  • Mabillard, Joël
  • Gaspard, Pierre
Type
Published Article
Journal
Journal of Statistical Mechanics: Theory and Experiment
Publisher
IOP Publishing
Publication Date
Feb 15, 2024
Volume
2024
Issue
2
Identifiers
DOI: 10.1088/1742-5468/ad1be0
Source
ioppublishing
Keywords
Disciplines
  • Paper section: Classical statistical mechanics, equilibrium and non-equilibrium
License
Unknown

Abstract

Within the framework of the local equilibrium approach, the equilibrium and nonequilibrium properties relevant to the hydrodynamics of the perfect hard-sphere crystal were obtained through molecular dynamics simulations using the Helfand moments associated with momentum and energy transport. Because this crystal is face-centered cubic, the hydrodynamic properties we considered were hydrostatic pressure, isothermal bulk modulus, specific heat capacities and their ratio, three isothermal elastic constants (C11T,C12T,C44T) , heat conductivity, and three viscosities (η11,η12,η44) (in Voigt’s notation). These properties were computed as a function of the particle density. The pressure and transport coefficients diverge near the close-packing density, as the collision frequency per particle also diverges.

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