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College of Engineering(공과대학)School of Mechanical and Aerospace Engineering(기계항공공학부)Dept. of Mechanical Engineering(기계공학과)ME-Journal Papers(저널논문)

Estimation of the free energy of hard-sphere crystals via a free-volume approach

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dc.contributor.authorKwak, Sang Kyuko
dc.contributor.authorPark, Taezoonko
dc.contributor.authorYoon, Yong-Jinko
dc.contributor.authorLee, Jong-Minko
dc.date.accessioned2018-10-19T00:36:17Z-
dc.date.available2018-10-19T00:36:17Z-
dc.date.created2018-09-10-
dc.date.created2018-09-10-
dc.date.issued2012-
dc.identifier.citationMOLECULAR SIMULATION, v.38, no.1, pp.16 - 22-
dc.identifier.issn0892-7022-
dc.identifier.urihttp://hdl.handle.net/10203/245997-
dc.description.abstractThe free energies of the face-centred (FCC) and base-centred cubic (BCC) hard-sphere (HS) crystals have been estimated via the free-volume approach. We present two free-volume equations for the FCC and BCC HS crystals, which are different from those predicted by Velasco et al. [Langmuir 14(19) (1998), 5652-5655], and the equations exhibit more accuracy than Velasco et al.' s equations. The limitation of using the free-volume approach was assessed by comparing with true free energies obtained by other well-known methods, and possible improvement and application are discussed.-
dc.languageEnglish-
dc.publisherTAYLOR & FRANCIS LTD-
dc.subjectDENSITY-FUNCTIONAL THEORY-
dc.subjectMOLECULAR-DYNAMICS-
dc.subjectSOLIDS-
dc.subjectTRANSITION-
dc.subjectENTROPY-
dc.subjectLIQUIDS-
dc.subjectFLUID-
dc.subjectFCC-
dc.subjectSIMULATION-
dc.subjectNUCLEATION-
dc.titleEstimation of the free energy of hard-sphere crystals via a free-volume approach-
dc.typeArticle-
dc.identifier.wosid000298361100003-
dc.identifier.scopusid2-s2.0-84863161505-
dc.type.rimsART-
dc.citation.volume38-
dc.citation.issue1-
dc.citation.beginningpage16-
dc.citation.endingpage22-
dc.citation.publicationnameMOLECULAR SIMULATION-
dc.identifier.doi10.1080/08927022.2011.597397-
dc.contributor.localauthorYoon, Yong-Jin-
dc.contributor.nonIdAuthorKwak, Sang Kyu-
dc.contributor.nonIdAuthorPark, Taezoon-
dc.contributor.nonIdAuthorLee, Jong-Min-
dc.description.isOpenAccessN-
dc.type.journalArticleArticle-
dc.subject.keywordAuthorfree volume-
dc.subject.keywordAuthorhard sphere-
dc.subject.keywordAuthorfree energy-
dc.subject.keywordAuthormolecular dynamics-
dc.subject.keywordPlusDENSITY-FUNCTIONAL THEORY-
dc.subject.keywordPlusMOLECULAR-DYNAMICS-
dc.subject.keywordPlusSOLIDS-
dc.subject.keywordPlusTRANSITION-
dc.subject.keywordPlusENTROPY-
dc.subject.keywordPlusLIQUIDS-
dc.subject.keywordPlusFLUID-
dc.subject.keywordPlusFCC-
dc.subject.keywordPlusSIMULATION-
dc.subject.keywordPlusNUCLEATION-
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