The Melting Lines of Model Systems Calculated from Coexistence Simulations Morris, James Song, Xueyu Song, Xueyu
dc.contributor.department Ames Laboratory
dc.contributor.department Chemistry 2018-02-17T09:43:33.000 2020-06-29T23:27:12Z 2020-06-29T23:27:12Z Tue Jan 01 00:00:00 UTC 2002 2002-06-01
dc.description.abstract <p>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.</p>
dc.description.comments <p>The following article appeared in <em>Journal of Chemical Physics</em> 116 (2002): 9352, doi:<a href="" target="_blank">10.1063/1.1474581</a>.</p>
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dc.identifier.articleid 1371
dc.identifier.contextkey 7968822
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_pubs/372
dc.language.iso en
dc.source.bitstream archive/|||Fri Jan 14 23:50:17 UTC 2022
dc.source.uri 10.1063/1.1474581
dc.subject.disciplines Chemistry
dc.title The Melting Lines of Model Systems Calculated from Coexistence Simulations
dc.type article
dc.type.genre article
dspace.entity.type Publication
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