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dc.contributor.authorCheung, David L.
dc.date.accessioned2016-05-12T11:12:55Z
dc.date.available2016-05-12T11:12:55Z
dc.date.issued2006-06-28
dc.identifier.citationCheung, David L.; Anton, Lucian; Allen, Michael P.;Masters, Andrew J. (2006) 'Structure of molecular liquids: Cavity and bridge functions of the hard spheroid fluid'. Physical Review E, 73 (6):061204/1-061204/10.en_IE
dc.identifier.issn1550-2376
dc.identifier.urihttp://hdl.handle.net/10379/5776
dc.descriptionJournal articleen_IE
dc.description.abstractWe present methodologies for calculating the direct correlation function c(1,2), the cavity function y(1,2), and the bridge function b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present results for the isotropic hard spheroid fluid with elongatione=3. The simulation data are compared with the results from integral equation theory. In particular, we solve the Percus-Yevick and hypernetted chain equations. In addition, we calculate the first two terms in the virial expansion of the bridge function and incorporate this into the closure. At low densities, the bridge functions calculated by theory and from simulation are in good agreement, lending support to the correctness of our numerical procedures. At higher densities, the hypernetted chain results are brought into closer agreement with simulation by incorporating the approximate bridge function, but significant discrepancies remain.en_IE
dc.description.sponsorshipEPSRC grants GR/S77240 and GR/S77103en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherAmerican Physical Societyen_IE
dc.relation.ispartofPhysical Review Een
dc.subjectChemistryen_IE
dc.subjectMolecular liquidsen_IE
dc.subjectBridge functionsen_IE
dc.titleStructure of molecular liquids: cavity and bridge functions of the hard spheroid fluiden_IE
dc.typeArticleen_IE
dc.date.updated2016-04-28T13:50:21Z
dc.identifier.doi10.1103/PhysRevE.73.061204
dc.local.publishedsourcehttp://dx.doi.org/10.1103/PhysRevE.73.061204en_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funder|~|1267880|~|
dc.internal.rssid8544471
dc.local.contactDavid Cheung, School Of Chemistry, Nuig. Email: david.cheung@nuigalway.ie
dc.local.copyrightcheckedNo
dc.local.versionACCEPTED
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