@article {4849,
title = {Integral equation theory for dipolar hard sphere fluids with fluctuating orientational order},
journal = {Journal of Chemical Physics},
volume = {112},
number = {8},
year = {2000},
note = {ISI Document Delivery No.: 284RDTimes Cited: 21Cited Reference Count: 53},
month = {Feb},
pages = {3832-3844},
type = {Article},
abstract = {We present an integral equation approach to the structural and thermodynamic properties of a fluid of partially aligned dipolar hard spheres. To relate the two-particle correlation functions to the anisotropic singlet density, we mainly employ the Lovett-Mou-Buff-Wertheim equation. We show that, as in the isotropic case, the mean-spherical approximation and the reference hypernetted chain (RHNC) closures lead to quite different results. This is particularly true at high coupling strengths, where the RHNC theory shows a transition from an isotropic to a ferroelectric fluid phase. The predicted transition temperatures are very close to those one obtains from the RHNC theory for the isotropic fluid. (C) 2000 American Institute of Physics. [S0021-9606(00)50707-7].},
keywords = {BOUNDARY-CONDITIONS, COMPUTER-SIMULATION, DENSITY-FUNCTIONAL THEORY, EXTERNAL MAGNETIC-FIELD, HEISENBERG SPIN FLUID, HYPERNETTED-CHAIN APPROXIMATION, LIQUID-VAPOR INTERFACE, NONSPHERICAL PARTICLES, PARALLEL SPHEROCYLINDERS, PERIODIC, PHASE-TRANSITIONS},
isbn = {0021-9606},
url = {://000085345300041},
author = {Klapp, S. H. L. and Patey, G. N.}
}
@article {2963,
title = {STRUCTURE AND PROPERTIES OF THE METAL-LIQUID INTERFACE},
journal = {Journal of Chemical Physics},
volume = {101},
number = {7},
year = {1994},
note = {ISI Document Delivery No.: PH987Times Cited: 34Cited Reference Count: 36},
month = {Oct},
pages = {6271-6280},
type = {Article},
abstract = {Theoretical results are given for simple dipolar liquids in contact with a metallic slab. The metal is treated by employing a jellium model together with density functional (DF) theory. The liquid structure at the interface is given by the reference hypernetted-chain (RHNC) approximation. The liquid and metal interact electrostatically and the coupled DF/RHNC equations are solved iteratively to obtain electron density distributions and metal-liquid correlation functions which are completely self-consistent. The electron density, liquid structure, and potential. drop across the interface are discussed in detail. It is found that dipoles in contact with the metal prefer to orient perpendicular to the surface with their positive ends out. This is in accord with earlier calculations for dipolar monolayers on metal surfaces. Further from the surface, the dipolar orientations oscillate and the liquid structure rapidly decays to the bulk fluid limit.},
keywords = {AQUEOUS-ELECTROLYTE SOLUTIONS, CAPACITANCE, differential, DIPOLAR HARD-SPHERES, DOUBLE-LAYER, HYPERNETTED-CHAIN APPROXIMATION, IDEALLY POLARIZED ELECTRODE, NONSPHERICAL PARTICLES, NUMERICAL-SOLUTION, ORNSTEIN-ZERNIKE EQUATION, UNIFORM PLANAR WALL},
isbn = {0021-9606},
url = {://A1994PH98700087},
author = {Berard, D. R. and Kinoshita, M. and Ye, X. and Patey, G. N.}
}
@article {7179,
title = {A MEAN FIELD-THEORY FOR FLUIDS OF MULTIPOLAR PARTICLES IN CONTACT WITH A POLARIZABLE WALL},
journal = {Journal of Chemical Physics},
volume = {97},
number = {6},
year = {1992},
note = {ISI Document Delivery No.: JN146Times Cited: 15Cited Reference Count: 27},
month = {Sep},
pages = {4372-4379},
type = {Article},
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.},
keywords = {ASYMPTOTIC-BEHAVIOR, CHARGED SURFACES, DIPOLAR HARD-SPHERES, INVARIANT EXPANSION, LIQUID WATER, MOLECULAR-DYNAMICS, NONSPHERICAL PARTICLES, ORNSTEIN-ZERNIKE EQUATION, SPHERICAL MODEL, WATER-LIKE PARTICLES},
isbn = {0021-9606},
url = {://A1992JN14600051},
author = {Berard, D. R. and Patey, G. N.}
}