Calculations of Crystal-Melt Interfacial Free Energies by Nonequilibrium Work Measurements

dc.contributor.author Mu, Yan
dc.contributor.author Song, Xueyu
dc.contributor.author Song, Xueyu
dc.contributor.department Chemistry
dc.date 2018-02-17T09:44:37.000
dc.date.accessioned 2020-06-30T01:23:28Z
dc.date.available 2020-06-30T01:23:28Z
dc.date.copyright Sun Jan 01 00:00:00 UTC 2006
dc.date.issued 2006-01-01
dc.description.abstract <p>We developed a multistep thermodynamicperturbation method to compute the interfacial free energies by nonequilibrium work measurements with cleaving potential procedure. Using this method, we calculated the interfacial free energies of different crystal orientations for the Lennard-Jones system. Our results are in good agreement with the results by thermodynamic integration method. Compared with thermodynamic integration method, the multistep thermodynamicperturbation method is more efficient. For each stage of the cleaving process, only a few thermodynamic perturbation steps are needed, and there is no requirement on the reversibility of the path.</p>
dc.description.comments <p>The following article appeared in <em>Journal of Chemical Physics</em> 124 (2006): 034712, and may be found at doi:<a href="http://dx.doi.org/10.1063/1.2159474" target="_blank">10.1063/1.2159474</a>.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/862/
dc.identifier.articleid 1876
dc.identifier.contextkey 7968999
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/862
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/15359
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/862/2006_Song_CalculationsCrystalMelt.pdf|||Sat Jan 15 02:14:33 UTC 2022
dc.source.uri 10.1063/1.2159474
dc.subject.disciplines Chemistry
dc.title Calculations of Crystal-Melt Interfacial Free Energies by Nonequilibrium Work Measurements
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 09534289-fb52-477b-b600-33ae2f778a5f
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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