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28 March 2024
 
  » arxiv » 1106.1741

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Role of the first coordination shell in determining the equilibrium structure and dynamics of simple liquids
Søren Toxvaerd ; Jeppe C. Dyre ;
Date 9 Jun 2011
AbstractThe traditional view that the physical properties of a simple liquid are determined primarily by its harsh, repulsive forces was recently challenged by Berthier and Tarjus who showed that in some cases ignoring the attractions leads to large errors in the dynamics [L. Berthier and G. Tarjus, Phys. Rev. Lett. 103, 170601 (2009); J. Chem. Phys. 134 214503 (2011)]. We here present simulations of the standard Lennard-Jones liquid and of the Kob-Andersen binary Lennard-Jones mixture at several condensed-fluid state points, including a fairly low density state and a very high density state. By varying the range of the forces, the results for thermodynamics, dynamics, and structure show that the determining factor for getting correct statics and dynamics is not whether or not the attractive forces are included in the dynamics. What matters is whether or not all interactions are included from the particles within the first coordination shell (FCS) -- the attractive forces can be thus ignored, but only at extremely high densities. The recognition of the importance of a local shell with dominating forces in condensed fluids goes back to van der Waals, and the results confirm this ideas, as well as the basic ideas behind the old hole- and cell theories for condensed fluids.
Source arXiv, 1106.1741
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