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Potential Energy As A Plucking Criterion For Liquid Cluster Simulations

Author

Listed:
  • JOSEPH D. COPPOCK

    (Chemistry Department, Augustana College (SD), 2001 S. Summit Ave., Sioux Falls, SD, 57197, USA)

  • BENJAMIN T. BOMSTAD

    (Chemistry Department, Augustana College (SD), 2001 S. Summit Ave., Sioux Falls, SD, 57197, USA)

  • DAVID T. HUEBNER

    (Chemistry Department, Augustana College (SD), 2001 S. Summit Ave., Sioux Falls, SD, 57197, USA)

  • JACQUELYN P. STREY

    (Chemistry Department, Augustana College (SD), 2001 S. Summit Ave., Sioux Falls, SD, 57197, USA)

  • BRIAN G. MOORE

    (Chemistry Department, Augustana College (SD), 2001 S. Summit Ave., Sioux Falls, SD, 57197, USA)

Abstract

We have investigated the liquid state of atomic clusters interacting through a classical pair-wise Lennard–Jones 6–12 potential, using constant energy molecular dynamics simulations. For larger clusters(N ≳ 500–600atoms)desorption events are frequent and a cluster in the liquid state eventually always converts to a solid state. To study the cluster as it cools, one must isolate the central cluster from the desorbed atoms. In this paper, we investigate using the atomic potential energy as a very simple criterion for removing desorbed atoms from the simulation, and examine the spatial profile of atomic potential energy in various size liquid and solid clusters.

Suggested Citation

  • Joseph D. Coppock & Benjamin T. Bomstad & David T. Huebner & Jacquelyn P. Strey & Brian G. Moore, 2008. "Potential Energy As A Plucking Criterion For Liquid Cluster Simulations," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 19(03), pages 509-521.
    • Handle: RePEc:wsi:ijmpcx:v:19:y:2008:i:03:n:s0129183108012133
    DOI: 10.1142/S0129183108012133
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