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Computing the phase diagram of binary mixtures: A patchy particle case study

2013-04-28Journal article Open access
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dc.contributor.authorRovigatti, Lorenzo
dc.contributor.authorde las Heras, Daniel
dc.contributor.authorTavares, Jose
dc.contributor.authorGama, Margarida
dc.contributor.authorSCIORTINO, Francesco
dc.date.accessioned2013-11-05T19:11:17Z
dc.date.available2013-11-05T19:11:17Z
dc.date.issued2013-04-28
dc.description.abstractWe investigate the phase behaviour of 2D mixtures of bi-functional and three-functional patchy particles and 3D mixtures of bi-functional and tetra-functional patchy particles by means of Monte Carlo simulations and Wertheim theory. We start by computing the critical points of the pure systems and then we investigate how the critical parameters change upon lowering the temperature. We extend the successive umbrella sampling method to mixtures to make it possible to extract information about the phase behaviour of the system at a fixed temperature for the whole range of densities and compositions of interest. (C) 2013 AIP Publishing LLC.por
dc.identifier.citationROVIGATTI, Lorenzo; DE LAS HERAS, Daniel; TAVARES, Jose Maria; TELO DA GAMA, Margarida M.; SCIORTINO, Francesco - Computing the phase diagram of binary mixtures: A patchy particle case study. Journal of Chemical Physics. ISSN 0162-0134. Vol. 138, nr. 16 (2013).por
dc.identifier.issn0162-0134
dc.identifier.other10.1063/1.4802026
dc.identifier.urihttp://hdl.handle.net/10400.21/2866
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherAmer Inst Physicspor
dc.relation.ispartofseries;164904
dc.subjectDirectional Attractive Forcespor
dc.subjectThermodynamic Perturbation-Theorypor
dc.subjectMonte-Carlopor
dc.subjectFluidspor
dc.subjectTransitionspor
dc.subjectBehaviorpor
dc.subjectGelationpor
dc.subjectModelpor
dc.subjectHardpor
dc.titleComputing the phase diagram of binary mixtures: A patchy particle case studypor
dc.typejournal article
dspace.entity.typePublication
oaire.citation.conferencePlaceMelvillepor
oaire.citation.issue16por
oaire.citation.titleJournal of Chemical Physicspor
oaire.citation.volume138por
person.familyNameRovigatti
person.familyNamede las Heras
person.familyNameTavares
person.familyNameTelo da Gama
person.familyNameSCIORTINO
person.givenNameLorenzo
person.givenNameDaniel
person.givenNameJose
person.givenNameMargarida Maria
person.givenNameFrancesco
person.identifierhttps://scholar.google.pt/citations?user=OrsjRkYAAAAJ&hl=pt-PT
person.identifier.ciencia-id371D-51C6-975C
person.identifier.ciencia-idB811-A73C-181F
person.identifier.orcid0000-0001-5017-2829
person.identifier.orcid0000-0003-3219-0518
person.identifier.orcid0000-0002-1509-9707
person.identifier.orcid0000-0002-2418-2713
person.identifier.ridC-4356-2011
person.identifier.ridA-2891-2009
person.identifier.scopus-author-id35621140500
person.identifier.scopus-author-id0000-0001-8849-9990
person.identifier.scopus-author-id7005775345
rcaap.rightsrestrictedAccesspor
rcaap.typearticlepor
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