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Article
The Melting Lines of Model Systems Calculated from Coexistence Simulations
Journal of Chemical Physics
  • James R. Morris, Iowa State University
  • Xueyu Song, Iowa State University
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
6-1-2002
DOI
10.1063/1.1474581
Abstract

We have performed large-scale molecular dynamics simulations of coexisting solid and liquid phases using 4ε(σ/r)n interactions for n=9 and n=12, and for Lennard-Jones systems, in order to calculate the equilibrium melting curve. The coexisting systems evolve rapidly toward the melting temperature. The P–Tmelting curves agree well with previous calculations, as do the other bulk phase properties. The melting curve for the Lennard-Jones system, evaluated using various truncations of the potential, converges rapidly as a function of the potential cutoff, indicating that long-range corrections to the free energies of the solid and liquid phases very nearly cancel. This approach provides an alternative to traditional methods of calculating melting curves.

Comments

The following article appeared in Journal of Chemical Physics 116 (2002): 9352, doi:10.1063/1.1474581.

Rights
Copyright 2002 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Copyright Owner
American Institute of Physics
Language
en
File Format
application/pdf
Citation Information
James R. Morris and Xueyu Song. "The Melting Lines of Model Systems Calculated from Coexistence Simulations" Journal of Chemical Physics Vol. 116 Iss. 21 (2002) p. 9352 - 9358
Available at: http://works.bepress.com/xueyu-song/45/