@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 = {<Go to ISI>://A1994PH98700087},
	author = {Berard, D. R. and Kinoshita, M. and Ye, X. and Patey, G. N.}
}
@article {2718,
	title = {CAVITATION OF A LENNARD-JONES FLUID BETWEEN HARD WALLS, AND THE POSSIBLE RELEVANCE TO THE ATTRACTION MEASURED BETWEEN HYDROPHOBIC SURFACES},
	journal = {Journal of Chemical Physics},
	volume = {98},
	number = {9},
	year = {1993},
	note = {ISI Document Delivery No.: LA763Times Cited: 106Cited Reference Count: 26},
	month = {May},
	pages = {7236-7244},
	type = {Article},
	abstract = {A Lennard-Jones fluid confined between two planar hard walls is simulated using grand canonical Monte Carlo, and capillary evaporation is found for liquid subcritical bulk states. General methods are given for simulating a metastable fluid beyond coexistence. For the systems studied, the liquid and the gas phases coexist in equilibrium at a separation of approximately 5 diam, the spinodal cavitation separation is at approximately 4 diam, and the spinodal condensation separation is at greater-than-or-similar-to 15 diam. The interaction pressure between the walls is found to be attractive and increases rapidly as the spinodal separation is approached. On the equilibrium liquid branch, the net pressure still appears significantly larger than the van der Waals attraction at separations of approximately 10 diam. A simple analytic theory is given, which relates the force to the approach of the separation-induced phase transition. It is suggested that this is the microscopic origin of the measured attractions between hydrophobic surfaces in water.},
	keywords = {ADSORPTION, AQUEOUS-ELECTROLYTE SOLUTIONS, FILMS, FORCES, MONTE-CARLO, PHASE-EQUILIBRIA, SLIT},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LA76300069},
	author = {Berard, D. R. and Attard, P. and Patey, G. N.}
}
@article {2921,
	title = {MOLECULAR-SOLVENT MODEL FOR AN ELECTRICAL DOUBLE-LAYER - ASYMMETRIC SOLVENT EFFECTS},
	journal = {Journal of Physical Chemistry},
	volume = {97},
	number = {49},
	year = {1993},
	note = {ISI Document Delivery No.: ML667Times Cited: 25Cited Reference Count: 36},
	month = {Dec},
	pages = {12909-12918},
	type = {Article},
	abstract = {Previous reference hypernetted-chain theoretical results for electrical double layers using a multipolar solvent with tetrahedral geometry are extended here to a more accurate water model having only C2v symmetry. This model exhibits a net polarization at a flat uncharged surface with the positive end of the dipoles inclined into the fluid; the resulting surface potential is compared with both computer simulation and experimental results for the free surface of liquid water. This model also responds differently to positively and negatively charged surfaces, both with and without electrolyte. This leads to an asymmetry in the differential capacitance of the electrical double layer.},
	keywords = {APPROXIMATION, AQUEOUS-ELECTROLYTE SOLUTIONS, CHARGED SURFACES, HARD-SPHERES, LIQUID VAPOR INTERFACE, MIXTURES, ORIENTATIONAL STRUCTURE, PROPERTIES, SIMULATION, THERMODYNAMIC, WATER},
	isbn = {0022-3654},
	url = {<Go to ISI>://A1993ML66700045},
	author = {Torrie, G. M. and Patey, G. N.}
}
@article {2931,
	title = {MOLECULAR-SOLVENT MODEL FOR AN ELECTRICAL DOUBLE-LAYER - EFFECTS OF IONIC POLARIZABILITY},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {5},
	year = {1993},
	note = {ISI Document Delivery No.: LU722Times Cited: 21Cited Reference Count: 29},
	month = {Sep},
	pages = {3990-3997},
	type = {Article},
	abstract = {The effect of ionic polarizability on properties of the electrical double layer is considered by extending a theory of Kusalik and Patey [J. Chem. Phys. 92, 1345 (1990)] to the case of an ion at a distance r from a charged macroion. The reference hypernetted-chain theory is solved for a fully molecular model of the double layer and the results are compared with previous results for an identical model without polarizability and with experimental data for double layers in alkali halide solutions. Polarizability is found to have a large effect on the differential capacitance at high surface charges and to make a substantial contribution to the experimentally observed asymmetry in this quantity. This effect is shown to have its origin, not in any structural change in the double layer, but in the contribution to the potential from the induced polarization of the ions themselves.},
	keywords = {AQUEOUS-ELECTROLYTE SOLUTIONS, SURFACE},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LU72200091},
	author = {Wei, D. Q. and Torrie, G. M. and Patey, G. N.}
}
@article {6968,
	title = {THE APPLICATION OF INTEGRAL-EQUATION THEORIES TO FLUIDS OF NONSPHERICAL PARTICLES NEAR A UNIFORM PLANAR WALL},
	journal = {Journal of Chemical Physics},
	volume = {95},
	number = {7},
	year = {1991},
	note = {ISI Document Delivery No.: GH356Times Cited: 37Cited Reference Count: 39},
	month = {Oct},
	pages = {5281-5288},
	type = {Article},
	abstract = {A general reduction of the Ornstein-Zernike equation is given for molecular fluids near a planar wall. This allows integral equation approximations such as the hypernetted-chain or reference hypernetted-chain (RHNC) theories to be solved numerically for such systems. Dipolar hard sphere fluids near a hard wall are considered in detail and RHNC solutions are obtained. The results are compared with previous calculations for curved surfaces. The RHNC result for the asymptotic behavior of the wall-solvent pair correlation function at large separations is derived and compared with expressions given by classical continuum theory and by exact analysis.},
	keywords = {AQUEOUS-ELECTROLYTE SOLUTIONS, DIPOLAR HARD-SPHERES, ELECTRICAL DOUBLE-LAYER, HYPERNETTED-CHAIN, INFINITE DILUTION, INVARIANT EXPANSION, MEAN, MOLECULAR-SOLVENT MODEL, ORIENTATIONAL, ORNSTEIN-ZERNIKE EQUATION, SPHERICAL MODEL, STRUCTURE},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1991GH35600061},
	author = {Berard, D. R. and Patey, G. N.}
}
@article {7122,
	title = {MOLECULAR-SOLVENT MODELS OF ELECTRICAL DOUBLE-LAYERS},
	journal = {Electrochimica Acta},
	volume = {36},
	number = {11-12},
	year = {1991},
	note = {ISI Document Delivery No.: GJ354Times Cited: 1Cited Reference Count: 17INTERDISCIPLINARY CONF ON ELECTRIFIED INTERFACESSEP 16-21, 1990ASILOMAR, CAAMER PHYS SOC, INT SOC ELECTROCHEM, IBM, US DOE, NATL SCI FDN, USN, OFF NAVAL RES},
	pages = {1669-1675},
	type = {Proceedings Paper},
	abstract = {This paper summarizes some recent work directed towards the construction of a wholly molecular theory of the solution side of an electrical double layer using modern liquid state theory. The influence of surface charge on the solvent restructuring near the surface and the consequences of this for the ionic distributions in the double layer are discussed and related to the role of the continuum solvent description embodied in Gouy-Chapman theory.},
	keywords = {APPROXIMATION, AQUEOUS-ELECTROLYTE SOLUTIONS, DOUBLE LAYER THEORY, INFINITE DILUTION, MOLECULAR MODELS, STATISTICAL MECHANICS, SURFACE, WATER},
	isbn = {0013-4686},
	url = {<Go to ISI>://A1991GJ35400004},
	author = {Torrie, G. M. and Patey, G. N.}
}
