Please use this identifier to cite or link to this item: http://hdl.handle.net/2381/45540
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dc.contributor.authorDavidchack, Ruslan L.-
dc.contributor.authorLaird, Brian B.-
dc.date.accessioned2019-09-10T13:26:01Z-
dc.date.issued2018-11-05-
dc.identifier.citationJournal of Chemical Physics, 2018, 149, 174706en
dc.identifier.urihttps://aip.scitation.org/doi/10.1063/1.5053929en
dc.identifier.urihttp://hdl.handle.net/2381/45540-
dc.descriptionSee supplementary material for files containing the numerical data from the simulations for the surface free energy, γ, and excess volume, vex, for the hard-sphere fluid at both spherical and cylindrical curved walls. ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-149-035841en
dc.descriptionThe file associated with this record is under embargo until 12 months after publication, in accordance with the publisher's self-archiving policy. The full text may be available through the publisher links provided above.-
dc.description.abstractWe report molecular-dynamics (MD) simulation results for the surface free energy of a hard-sphere fluid at cylindrical and spherical hard walls of different radii. The precision of the results is much higher than that in our previous study [B. B. Laird et al., Phys. Rev. E 86, 060602 (2012)], allowing us to estimate the size of deviations from the predictions of Morphometric Thermodynamics (MT). We compare our results to the analytical expressions for the surface energy as a function of wall radius R and fluid density derived from the White Bear II variant of the density functional theory, as well as to the leading terms of the virial expansion. For the cylindrical wall, we observe deviations from MT proportional to R-2 and R-3, which are consistent with the available virial expressions. For the spherical wall, while the precision is not sufficient to detect statistically significant deviations from MT, the MD results indicate the range of densities for which the truncated virial expansions are applicable.en
dc.description.sponsorshipB.B.L. acknowledges support from the National Science Foundation (NSF) under Grant No. CHE-1465226. B.B.L. would like to thank the Freiburg Institute of Advanced Studies for hosting him during much of the data analysis and writing that went into the manuscript. R.L.D. did part of the work during a study leave granted by the University of Leicester. This research used the ALICE High Performance Computing Facility at the University of Leicester. We also wish to thank Professor Roland Roth and Dr. Hendrik Hansen-Goos for helpful discussions.en
dc.language.isoenen
dc.publisherAIP Publishingen
dc.relation.urihttps://www.ncbi.nlm.nih.gov/pubmed/30409005-
dc.rightsCopyright © 2018, AIP Publishing. Deposited with reference to the publisher’s open access archiving policy. (http://www.rioxx.net/licenses/all-rights-reserved)en
dc.titleSurface free energy of a hard-sphere fluid at curved walls: Deviations from morphometric thermodynamics.en
dc.typeJournal Articleen
dc.identifier.doi10.1063/1.5053929-
dc.identifier.eissn1089-7690-
dc.description.statusPeer-revieweden
dc.description.versionPublisher Versionen
dc.type.subtypeJournal Article-
pubs.organisational-group/Organisationen
pubs.organisational-group/Organisation/COLLEGE OF SCIENCE AND ENGINEERINGen
pubs.organisational-group/Organisation/COLLEGE OF SCIENCE AND ENGINEERING/Department of Mathematicsen
dc.rights.embargodate2019-11-05-
dc.dateaccepted2018-10-12-
Appears in Collections:Published Articles, Dept. of Mathematics

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