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A new algorithm for Reverse Monte Carlo simulations

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dc.contributor.authorda Silva, FLB
dc.contributor.authorSvensson, B.
dc.contributor.authorAkesson, T.
dc.contributor.authorJonsson, B.
dc.contributor.institutionUniv Lund
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T13:26:48Z
dc.date.available2014-05-20T13:26:48Z
dc.date.issued1998-08-15
dc.description.abstractWe present a new algorithm for Reverse Monte Carlo (RMC) simulations of liquids. During the simulations, we calculate energy, excess chemical potentials, bond-angle distributions and three-body correlations. This allows us to test the quality and physical meaning of RMC-generated results and its limitations. It also indicates the possibility to explore orientational correlations from simple scattering experiments. The new technique has been applied to bulk hard-sphere and Lennard-Jones systems and compared to standard Metropolis Monte Carlo results. (C) 1998 American Institute of Physics.en
dc.description.affiliationUniv Lund, Ctr Chem, S-22100 Lund, Sweden
dc.description.affiliationUNESP, Fac Ciências, Dept Quim, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUnespUNESP, Fac Ciências, Dept Quim, BR-17033360 Bauru, SP, Brazil
dc.format.extent2624-2629
dc.identifierhttp://dx.doi.org/10.1063/1.476861
dc.identifier.citationJournal of Chemical Physics. Woodbury: Amer Inst Physics, v. 109, n. 7, p. 2624-2629, 1998.
dc.identifier.doi10.1063/1.476861
dc.identifier.fileWOS000075271100007.pdf
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/11449/8700
dc.identifier.wosWOS:000075271100007
dc.language.isoeng
dc.publisherAmerican Institute of Physics (AIP)
dc.relation.ispartofJournal of Chemical Physics
dc.relation.ispartofjcr2.843
dc.relation.ispartofsjr1,252
dc.rights.accessRightsAcesso aberto
dc.sourceWeb of Science
dc.titleA new algorithm for Reverse Monte Carlo simulationsen
dc.typeArtigo
dcterms.licensehttp://publishing.aip.org/authors/web-posting-guidelines
dcterms.rightsHolderAmer Inst Physics
dspace.entity.typePublication
unesp.author.orcid0000-0003-2526-2085[1]
unesp.campusUniversidade Estadual Paulista (UNESP), Faculdade de Ciências, Baurupt
unesp.departmentQuímica - FCpt

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