Single-speed molecular dynamics of hard parallel squares and cubes

W. G. Hoover, Carol G. Hoover, Marcus N. Bannerman

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The fluid and solid equations of state for hard parallel squares and cubes are reinvestigated here over a wide range of densities. We use a novel single-speed version of molecular dynamics. Our results are compared with those from earlier simulations, as well as with the predictions of the virial series, the cell model, and Kirkwood's many-body single-occupancy model. The single-occupancy model is applied to give the absolute entropy of the solid phases just as was done earlier for hard disks and hard spheres. As we should expect, the excellent agreement found here with all relevant previous work shows very clearly that configurational properties, such as the equation of state, do not require the maximum-entropy Maxwell-Boltzmann velocity distribution. For both hard squares and hard cubes the free-volume theory provides a good description of the high-density solid-phase pressure. Hard parallel squares appear to exhibit a second-order melting transition at a density of 0.79 relative to close-packing. Hard parallel cubes have a more complicated equation of state, with several relatively-gentle curvature changes, but nothing so abrupt as to indicate a first-order melting transition. Because the number-dependence for the cubes is relatively large the exact nature of the cube transition remains unknown.

Original languageEnglish
Pages (from-to)715-732
Number of pages18
JournalJournal of Statistical Physics
Volume136
Issue number4
DOIs
Publication statusPublished - Aug 2009

Keywords

  • molecular dynamics
  • computational methods
  • melting transition
  • virial-coefficients
  • canonical ensemble
  • spheres
  • entropy
  • gases
  • equation
  • system
  • state
  • phase

Cite this

Single-speed molecular dynamics of hard parallel squares and cubes. / Hoover, W. G.; Hoover, Carol G.; Bannerman, Marcus N.

In: Journal of Statistical Physics, Vol. 136, No. 4, 08.2009, p. 715-732.

Research output: Contribution to journalArticle

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