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A MEAN FIELD-THEORY FOR FLUIDS OF MULTIPOLAR PARTICLES IN CONTACT WITH A POLARIZABLE WALL

TitleA MEAN FIELD-THEORY FOR FLUIDS OF MULTIPOLAR PARTICLES IN CONTACT WITH A POLARIZABLE WALL
Publication TypeJournal Article
Year of Publication1992
AuthorsBerard, DR, Patey, GN
JournalJournal of Chemical Physics
Volume97
Pagination4372-4379
Date PublishedSep
Type of ArticleArticle
ISBN Number0021-9606
KeywordsASYMPTOTIC-BEHAVIOR, CHARGED SURFACES, DIPOLAR HARD-SPHERES, INVARIANT EXPANSION, LIQUID WATER, MOLECULAR-DYNAMICS, NONSPHERICAL PARTICLES, ORNSTEIN-ZERNIKE EQUATION, SPHERICAL MODEL, WATER-LIKE PARTICLES
Abstract

Fluids of multipolar particles in contact with a semi-infinite polarizable hard wall are considered. A mean field theory which reduces the many-body electrostatic wall-solvent interactions to an effective pair potential is described. The effective potential can be employed in conjunction with the reference hypernetted-chain approximation, or some other integral equation theory, to obtain a self-consistent solution for the wall-solvent correlation function and hence the solvent structure at the interface. Explicit results are given for dipolar hard sphere fluids in contact with walls having dielectric constants ranging from 1 to infinity. For this system, it is shown that contributions to the wall-solvent potential from images of other particles are very important and act strongly against the direct "self-image" interaction.

URL<Go to ISI>://A1992JN14600051