Campus Units
Chemistry, Ames Laboratory
Document Type
Article
Publication Version
Published Version
Publication Date
6-2002
Journal or Book Title
Journal of Chemical Physics
Volume
116
Issue
21
First Page
9352
Last Page
9358
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.
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
Copyright Date
2002
Language
en
File Format
application/pdf
Recommended Citation
Morris, James R. and Song, Xueyu, "The Melting Lines of Model Systems Calculated from Coexistence Simulations" (2002). Ames Laboratory Publications. 372.
https://lib.dr.iastate.edu/ameslab_pubs/372
Comments
The following article appeared in Journal of Chemical Physics 116 (2002): 9352, doi:10.1063/1.1474581.