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.

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

Included in

Chemistry Commons

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