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Title

Study of dipolar fluid inclusions in charged random matrices

AuthorsFernaud, M. J.; Lomba, Enrique CSIC ORCID CVN ; Martín, C. CSIC; Levesque, D.; Weis, J. J.
KeywordsStatistical mechanics
Inclusions
Digital simulation
Monte Carlo methods
Issue Date1-Jul-2003
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 119(1): 364 (2003)
AbstractStructural, thermodynamic, and dielectric properties of a dipolar fluid confined in a charged random matrix are studied by means of grand canonical Monte Carlo simulation and replica Ornstein–Zernike integral equations in the hypernetted chain approximation. The fluid is modeled by a system of dipolar hard spheres. Two matrix topologies are considered: a frozen restricted primitive model matrix and a frozen hard sphere fluid with randomly distributed negative and positive charges. Both models lead to similar results in most cases, with significant deviations from the behavior of the corresponding equilibrated mixtures. The dielectric behavior is particularly interesting, since the effect of partial quenching on the equilibrated mixture recovers the electrostatics of the pure dipolar fluid but with the presence of Coulomb tails in the dipole–dipole total correlations. Differences between the two matrix models arise more vividly in the low density regime, in which the matrix with randomly distributed charges tends to enhance dipole association around the matrix particles. The integral equation results are in relatively good agreement with the computer simulation estimates.
Description9 pages, 9 figures, 2 tables.-- PACS: 05.20.Jj; 02.50.Ng; 05.10.Ln; 02.30.Rz
Publisher version (URL)http://dx.doi.org/10.1063/1.1576377
URIhttp://hdl.handle.net/10261/21778
DOI10.1063/1.1576377
ISSN0021-9606
Appears in Collections:(IQFR) Artículos

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