Interaction potentials for soft and hard ellipsoids

Using results from colloid science we derive interaction potentials for computer simulations of mixtures of soft or hard ellipsoids of arbitrary shape and size. Our results are in many respects reminicent of potentials of the Gay-Berne type but have a well-defined microscopic interpretation and no a...

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Veröffentlicht in:Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics Statistical physics, plasmas, fluids, and related interdisciplinary topics, 2003-04, Vol.67 (4 Pt 1), p.041710-041710, Article 041710
Hauptverfasser: Everaers, R, Ejtehadi, M R
Format: Artikel
Sprache:eng
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Zusammenfassung:Using results from colloid science we derive interaction potentials for computer simulations of mixtures of soft or hard ellipsoids of arbitrary shape and size. Our results are in many respects reminicent of potentials of the Gay-Berne type but have a well-defined microscopic interpretation and no adjustable parameters. Since our potentials require the calculation of similar variables, the modification of existing simulation codes for Gay-Berne potentials is straightforward. The computational performance should remain unaffected.
ISSN:1539-3755
1063-651X
1095-3787
DOI:10.1103/physreve.67.041710