Demixing in binary mixtures of apolar and dipolar hard spheres

We study the demixing transition of mixtures of equal size hard spheres and dipolar hard spheres using computer simulation and integral equation theories. Calculations are carried out at constant pressure, and it is found that there is a strong correlation between the total density and the compositi...

Descripción completa

Detalles Bibliográficos
Autores: Almarza, Noé G., Lomba, Enrique, Martín, C., Gallardo, Alberto
Tipo de recurso: artículo
Fecha de publicación:2008
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/17856
Acceso en línea:http://hdl.handle.net/10261/17856
Access Level:acceso abierto
Palabra clave:Dipolar hard spheres
Monte Carlo
Simulation
Mixtures
Demixing
id ES_6083da7b51050bb0fc8ca2c7eb9aefe4
oai_identifier_str oai:digital.csic.es:10261/17856
network_acronym_str ES
network_name_str España
repository_id_str
spelling Demixing in binary mixtures of apolar and dipolar hard spheresAlmarza, Noé G.Lomba, EnriqueMartín, C.Gallardo, AlbertoDipolar hard spheresMonte CarloSimulationMixturesDemixingWe study the demixing transition of mixtures of equal size hard spheres and dipolar hard spheres using computer simulation and integral equation theories. Calculations are carried out at constant pressure, and it is found that there is a strong correlation between the total density and the composition. The critical temperature and the critical total density are found to increase with pressure. The critical mole fraction of the dipolar component on the contrary decreases as pressure is augmented. These qualitative trends are reproduced by the theoretical approaches that on the other hand overestimate by far the value of the critical temperature. Interestingly, the critical parameters for the liquid-vapor equilibrium extrapolated from the mixture results in the limit of vanishing neutral hard sphere concentration agree rather well with recent estimates based on the extrapolation of charged hard dumbbell phase equilibria when dumbbell elongation shrinks to zero [G. Ganzenmüller and P. J. Camp, J. Chem. Phys. 126, 191104 (2007)]Dirección General de Investigación Científica y Técnica under Grant No. MAT2007-65711-C04-04 Dirección General de Universidades e Investigación de la Comunidad de Madrid under Grant No. S0505/ESP/0299 and Program MOSSNOHO-CM.Peer reviewedAmerican Institute of Physics200920092008info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501238632 bytesapplication/pdfhttp://hdl.handle.net/10261/17856reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://link.aip.org/link/?JCPSA6/129/234504/1info:eu-repo/semantics/openAccessoai:digital.csic.es:10261/178562026-05-22T06:33:51Z
dc.title.none.fl_str_mv Demixing in binary mixtures of apolar and dipolar hard spheres
title Demixing in binary mixtures of apolar and dipolar hard spheres
spellingShingle Demixing in binary mixtures of apolar and dipolar hard spheres
Almarza, Noé G.
Dipolar hard spheres
Monte Carlo
Simulation
Mixtures
Demixing
title_short Demixing in binary mixtures of apolar and dipolar hard spheres
title_full Demixing in binary mixtures of apolar and dipolar hard spheres
title_fullStr Demixing in binary mixtures of apolar and dipolar hard spheres
title_full_unstemmed Demixing in binary mixtures of apolar and dipolar hard spheres
title_sort Demixing in binary mixtures of apolar and dipolar hard spheres
dc.creator.none.fl_str_mv Almarza, Noé G.
Lomba, Enrique
Martín, C.
Gallardo, Alberto
author Almarza, Noé G.
author_facet Almarza, Noé G.
Lomba, Enrique
Martín, C.
Gallardo, Alberto
author_role author
author2 Lomba, Enrique
Martín, C.
Gallardo, Alberto
author2_role author
author
author
dc.subject.none.fl_str_mv Dipolar hard spheres
Monte Carlo
Simulation
Mixtures
Demixing
topic Dipolar hard spheres
Monte Carlo
Simulation
Mixtures
Demixing
description We study the demixing transition of mixtures of equal size hard spheres and dipolar hard spheres using computer simulation and integral equation theories. Calculations are carried out at constant pressure, and it is found that there is a strong correlation between the total density and the composition. The critical temperature and the critical total density are found to increase with pressure. The critical mole fraction of the dipolar component on the contrary decreases as pressure is augmented. These qualitative trends are reproduced by the theoretical approaches that on the other hand overestimate by far the value of the critical temperature. Interestingly, the critical parameters for the liquid-vapor equilibrium extrapolated from the mixture results in the limit of vanishing neutral hard sphere concentration agree rather well with recent estimates based on the extrapolation of charged hard dumbbell phase equilibria when dumbbell elongation shrinks to zero [G. Ganzenmüller and P. J. Camp, J. Chem. Phys. 126, 191104 (2007)]
publishDate 2008
dc.date.none.fl_str_mv 2008
2009
2009
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/17856
url http://hdl.handle.net/10261/17856
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://link.aip.org/link/?JCPSA6/129/234504/1
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 238632 bytes
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869409312118407168
score 15,811543

Similares en LA Referencia