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Generalization of Wertheim's theory for the assembly of various types of rings

2015Journal article Restricted access
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dc.contributor.authorTavares, Jose
dc.contributor.authorAlmarza, N. G.
dc.contributor.authorGama, Margarida
dc.date.accessioned2016-03-17T15:33:26Z
dc.date.available2016-03-17T15:33:26Z
dc.date.issued2015
dc.description.abstractWe generalize Wertheim's first order perturbation theory to account for the effect in the thermodynamics of the self-assembly of rings characterized by two energy scales. The theory is applied to a lattice model of patchy particles and tested against Monte Carlo simulations on a fcc lattice. These particles have 2 patches of type A and 10 patches of type B, which may form bonds AA or AB that decrease the energy by epsilon(AA) and by epsilon(AB) = r epsilon(AA), respectively. The angle theta between the 2 A-patches on each particle is fixed at 601, 90 degrees or 120 degrees. For values of r below 1/2 and above a threshold r(th)(theta) the models exhibit a phase diagram with two critical points. Both theory and simulation predict that rth increases when theta decreases. We show that the mechanism that prevents phase separation for models with decreasing values of theta is related to the formation of loops containing AB bonds. Moreover, we show that by including the free energy of B-rings ( loops containing one AB bond), the theory describes the trends observed in the simulation results, but that for the lowest values of theta, the theoretical description deteriorates due to the increasing number of loops containing more than one AB bond.pt_PT
dc.identifier.citationJ. M. TAVARES, J. M.; ALMARZAC, N. G.; GAMA, M. M. Telo da Gama; - Generalization of Wertheim's theory for the assembly of various types of rings. Soft matter. ISSN. 1744-683X. Vol. 11, N.º 29 (2015), pp. 5828-5838pt_PT
dc.identifier.doi10.1039/c5sm00559kpt_PT
dc.identifier.issn1744-683X
dc.identifier.issn1744-6848
dc.identifier.urihttp://hdl.handle.net/10400.21/5896
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherROYAL SOC CHEMISTRYpt_PT
dc.relation.publisherversionhttp://pubs.rsc.org/en/Content/ArticleLanding/2015/SM/C5SM00559K#!divAbstractpt_PT
dc.subjectPhase-Behaviorpt_PT
dc.subjectFluidspt_PT
dc.subjectAssociationpt_PT
dc.subjectParticlespt_PT
dc.subjectValencept_PT
dc.titleGeneralization of Wertheim's theory for the assembly of various types of ringspt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage5838pt_PT
oaire.citation.issue29pt_PT
oaire.citation.startPage5828pt_PT
oaire.citation.volume11pt_PT
person.familyNameTavares
person.familyNameTelo da Gama
person.givenNameJose
person.givenNameMargarida Maria
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.orcid0000-0002-1509-9707
person.identifier.ridA-2891-2009
person.identifier.scopus-author-id35621140500
person.identifier.scopus-author-id0000-0001-8849-9990
rcaap.rightsclosedAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication21fb8ec6-5b23-4df8-ba97-32256495d24d
relation.isAuthorOfPublication4fde2efd-f48f-4419-b383-74945fb2db28
relation.isAuthorOfPublication.latestForDiscovery21fb8ec6-5b23-4df8-ba97-32256495d24d

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