dc.creator | Davies, Lowri A. | es |
dc.creator | Jackson, George | es |
dc.creator | Rull Fernández, Luis Felipe | es |
dc.date.accessioned | 2018-02-02T17:01:51Z | |
dc.date.available | 2018-02-02T17:01:51Z | |
dc.date.issued | 2000 | |
dc.identifier.citation | Davies, L.A., Jackson, G. y Rull Fernández, L.F. (2000). Closed-loop phase equilibria of a symmetrical associating mixture of square-well molecules examined by Gibbs ensemble Monte Carlo simulation. Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, 61 (3), 1-12. | |
dc.identifier.issn | 1539-3755 (impreso) | es |
dc.identifier.issn | 1550-2376 (electrónico) | es |
dc.identifier.uri | https://hdl.handle.net/11441/69943 | |
dc.description.abstract | A closed loop of liquid-liquid immiscibility for a simple model binary symmetrical mixture of square-well
monomers with a single short-ranged interaction site has been recently observed using the Gibbs ensemble
Monte Carlo technique @L. A. Davies, G. Jackson, and L. F. Rull, Phys. Rev. Lett. 82, 5285 ~1999!#. This
model system has unfavorable mean-field interactions between unlike components which leads to phase separation
at intermediate temperatures; the addition of a directional bonding site leads to association and miscibilty
of the system at low temperatures. In this work we present a detailed study of the effect of a variation in
pressure and of the strength of the bonding interaction on the phase equilibria of such a model system by Gibbs
ensemble simulation. The phase diagram is dominated by regions of liquid-liquid immiscibility which are
bounded at high temperatures by an upper critical solution temperature and by a lower critical solution
temperature ~LCST! for specific values of the pressure and association strength. This closed-loop region is seen
to increase in size as the pressure of the system is increased. For weak bonding interaction strengths the system
does not possess a LCST and is seen to exhibit regions of two-phase vapor-liquid coexistence which are
separated from the region of liquid-liquid immiscibility by a three-phase line. The phase equilibria of the same
model system is also determined using the statistical associating fluid theory as adapted for potentials of
variable range; the theory provides a good description of the closed-loop immiscibility and other features of the
phase diagram. | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | American Physical Society | es |
dc.relation.ispartof | Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, 61 (3), 1-12. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Closed-loop phase equilibria of a symmetrical associating mixture of square-well molecules examined by Gibbs ensemble Monte Carlo simulation | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Física Atómica, Molecular y Nuclear | es |
idus.format.extent | 12 p. | es |
dc.journaltitle | Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics | es |
dc.publication.volumen | 61 | es |
dc.publication.issue | 3 | es |
dc.publication.initialPage | 1 | es |
dc.publication.endPage | 12 | es |
dc.identifier.sisius | 6607609 | es |