The Melting Lines of Model Systems Calculated from Coexistence Simulations

dc.contributor.author Morris, James
dc.contributor.author Song, Xueyu
dc.contributor.author Song, Xueyu
dc.contributor.department Ames Laboratory
dc.contributor.department Chemistry
dc.date 2018-02-17T09:43:33.000
dc.date.accessioned 2020-06-29T23:27:12Z
dc.date.available 2020-06-29T23:27:12Z
dc.date.copyright Tue Jan 01 00:00:00 UTC 2002
dc.date.issued 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="http://dx.doi.org/10.1063/1.1474581" target="_blank">10.1063/1.1474581</a>.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/ameslab_pubs/372/
dc.identifier.articleid 1371
dc.identifier.contextkey 7968822
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_pubs/372
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/7937
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/ameslab_pubs/372/2002_Song_MeltingLines.pdf|||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
relation.isAuthorOfPublication 09534289-fb52-477b-b600-33ae2f778a5f
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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