The melting lines of model systems calculated from coexistence simulations

James R. Morris, Xueyu Song
2002 Journal of Chemical Physics  
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
more » ... 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. We have performed large-scale molecular dynamics simulations of coexisting solid and liquid phases using 4⑀(/r) n interactions for nϭ9 and nϭ12, and for Lennard-Jones systems, in order to calculate the equilibrium melting curve. The coexisting systems evolve rapidly toward the melting temperature. The P -T melting 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.
doi:10.1063/1.1474581 fatcat:fugqmj374raardxadcrypc4tn4