@article {5104,
	title = {Ferroelectric order in positionally frozen dipolar systems},
	journal = {Journal of Chemical Physics},
	volume = {115},
	number = {10},
	year = {2001},
	note = {ISI Document Delivery No.: 466LTTimes Cited: 13Cited Reference Count: 46},
	month = {Sep},
	pages = {4718-4731},
	type = {Article},
	abstract = {We discuss the possibility of long-range ferroelectric order in an amorphous dipolar system. Our model consists of spheres with frozen positions and freely rotating three-dimensional dipole moments. Correlation functions are calculated by means of the hypernetted-chain integral theory combined with the replica method. Our results suggest that inhomogeneities in the frozen spatial structure induce a gradual local freezing of the dipole axes upon decreasing temperature. However, at sufficiently high densities and dipole moments, the long-range interactions dominate the short-range frustration, resulting in a ferroelectric transition. The estimated transition temperatures depend strongly on the degree of spatial correlation in the underlying system of frozen spheres. For a randomly frozen system, we find that the transition temperature is considerably lower than that predicted by mean field theory, and also lower than the temperature where simulations indicate the onset of glass-like behavior. Strong positional correlations can push the transition toward temperatures higher even than those observed for dipolar fluids. (C) 2001 American Institute of Physics.},
	keywords = {GROUND-STATE, HARD-SPHERES, HYPERNETTED-CHAIN APPROXIMATION, INTEGRAL-EQUATION THEORY, ISING-MODEL, LIQUID-VAPOR INTERFACE, LOCAL-MEAN-FIELD, orientational order, ORNSTEIN-ZERNIKE APPROXIMATION, RANDOM ANISOTROPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://000170647600035},
	author = {Klapp, S. H. L. and Patey, G. N.}
}
@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 = {<Go to ISI>://000085345300041},
	author = {Klapp, S. H. L. and Patey, G. N.}
}
@article {3924,
	title = {An investigation of the influence of solute size and insertion conditions on solvation thermodynamics},
	journal = {Journal of Chemical Physics},
	volume = {106},
	number = {19},
	year = {1997},
	note = {ISI Document Delivery No.: WZ032Times Cited: 32Cited Reference Count: 52},
	month = {May},
	pages = {8165-8195},
	type = {Article},
	abstract = {In this paper we examine the influence of solute size and insertion conditions on solvent structural changes and excess thermodynamic properties in the infinite dilution limit. A general integral equation approach which can be applied under arbitrary conditions is given and isothermal-isochoric and isothermal-isobaric insertions are discussed in detail. Scaling relationships valid in the large solute limit are determined for both structural and thermodynamic properties. This is done by considering macroscopic thermodynamic relationships and explicit evaluation of low solvent density expansions of pair correlation functions. The hypernetted-chain and reference hypernetted-chain closure approximations are used to obtain numerical results for the insertion of hard sphere solutes of varying diameter into hard sphere, dipolar hard sphere and water-like solvents. The results obtained give a good deal of insight into the nature of solvation of inert solutes. It is shown that for all three solvents the excess properties are very well represented by a function obtained by summing terms proportional to the solute volume, surface area and diameter. One would expect such a result for large solutes, but here we show that this expression extrapolates all the way down to solutes comparable in size to the solvent particles. Further, it is shown that both the numerical value, and, more importantly, the physical interpretation of the excess thermodynamic properties strongly depend on the insertion conditions. Under all insertion conditions the chemical potential is a local property in the sense that it is completely determined by solute-solvent correlations which are important only in the immediate vicinity of the solute. However, this is not true of the excess energy, enthalpy and entropy which all contain nonlocal contributions arising essentially from changes in the actual or effective solvent density depending on the insertion conditions. We demonstrate that the nonlocal contributions can be very significant and therefore the excess energies, enthalpies and entropies often cannot provide useful information about solvent structure near solutes. This has significant implications for models which attempt to rationalize excess thermodynamics in terms of local solvent structure in the vicinity of solute particles. (C) 1997 American Institute of Physics.},
	keywords = {COMPUTER-SIMULATION, ELECTROLYTE-SOLUTIONS, FREE-ENERGIES, HARD-SPHERES, HYDROPHOBIC HYDRATION, HYPERNETTED-CHAIN APPROXIMATION, INVARIANT EXPANSION, MEAN, ORNSTEIN-ZERNIKE EQUATION, SPHERICAL MODEL, TEMPERATURE-DEPENDENCE},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1997WZ03200027},
	author = {Cann, N. M. and Patey, G. N.}
}
@article {3786,
	title = {Remarks on the forces between macroscopic particles in solution},
	journal = {Berichte Der Bunsen-Gesellschaft-Physical Chemistry Chemical Physics},
	volume = {100},
	number = {6},
	year = {1996},
	note = {ISI Document Delivery No.: UW575Times Cited: 21Cited Reference Count: 221st International Symposium on Polyelectrolytes/Discussion Meeting of Deutsche-Bunsen-Gesellschaft-fur-Physikalische-Chemie on Polyelectrolytes in Solution and at InterfacesSEP 18-22, 1995POTSDAM, GERMANYDeut Bunsen Gesell Phys chem},
	month = {Jun},
	pages = {885-888},
	type = {Proceedings Paper},
	abstract = {Some interesting aspects of the forces acting between macroscopic objects (spheres and plates) immersed in solution are discussed. These include attractive forces between like-charged objects in primitive model electrolyte solutions, van der Waals forces in molecular solvents, and strong attractive interactions related to cavitation or separation-induced evaporation of liquids between inert or {\textquoteright}{\textquoteright}solvophobic{\textquoteright}{\textquoteright} walls.},
	keywords = {ATTRACTION, COLLOIDAL PARTICLES, ELECTRICAL DOUBLE-LAYER, ELECTROLYTE SOLUTION, FLUIDS, HYDROPHOBIC SURFACES, HYPERNETTED-CHAIN APPROXIMATION, LENNARD-JONES, molecular interactions, MONTE-CARLO, solutions, SYMMETRICAL POISSON-BOLTZMANN},
	isbn = {0005-9021},
	url = {<Go to ISI>://A1996UW57500032},
	author = {Patey, G. N.}
}
@article {3244,
	title = {STRUCTURE OF THE METAL-ELECTROLYTE SOLUTION INTERFACE - THEORETICAL RESULTS FOR SIMPLE-MODELS},
	journal = {Journal of Chemical Physics},
	volume = {102},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: QA679Times Cited: 19Cited Reference Count: 41},
	month = {Jan},
	pages = {1024-1033},
	type = {Article},
	keywords = {CHARGED SURFACES, DIPOLAR HARD-SPHERES, ELECTRICAL DOUBLE-LAYER, HYPERNETTED-CHAIN APPROXIMATION, INFINITE DILUTION, MOLECULAR-SOLVENT MODEL, NONSPHERICAL, NUMERICAL-SOLUTION, PARTICLES, QUANTUM-THEORY, UNIFORM PLANAR WALL},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995QA67900047},
	author = {Berard, D. R. and Kinoshita, M. and Ye, X. and Patey, G. N.}
}
@article {3184,
	title = {STABILITY OF BINARY-MIXTURES - SUPERSATURATION LIMITS OF AQUEOUS ALKALI-HALIDE SOLUTIONS},
	journal = {Journal of Chemical Physics},
	volume = {100},
	number = {5},
	year = {1994},
	note = {ISI Document Delivery No.: MY349Times Cited: 20Cited Reference Count: 38},
	month = {Mar},
	pages = {3827-3842},
	type = {Article},
	abstract = {The stability of ionic binary mixtures is investigated by an integral equation method. In presenting the theory a distinction is made between primary and secondary stability criteria, and this distinction is used to clarify some misconceptions in the literature. The derived stability criteria are then applied to electrolyte solutions as well as to a simple binary mixture. In a simple mixture of hard spheres in wafer, both mechanical and material instabilities are found near the spinodal line along with evidence of long-range hydrophobic forces. Results for the electrolyte solutions indicate that salts with only large ions, such as CsI, and those with a smaller ion, such as Na+ or K+, behave differently near the spinodal line. CsI acts hydrophobicly, and appears to undergo demixing from the solvent, whereas NaCl and KCl, which bind the solvent more tightly, do not show clear signs of any such demixing, but do appear to become mechanically unstable. Finally, some recent results of Chen and Forstmann [J. Chem; Phys. 97, 3696 (1992)] are discussed and applied to the present systems.},
	keywords = {DIPOLAR, ELECTROLYTE-SOLUTIONS, equation, FLUID MIXTURES, HYPERNETTED-CHAIN APPROXIMATION, INSTABILITY, NEUTRAL HARD-SPHERES, PHASE, SEPARATION, SPINODAL CURVE},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994MY34900047},
	author = {Ursenbach, C. P. 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 = {<Go to ISI>://A1994PH98700087},
	author = {Berard, D. R. and Kinoshita, M. and Ye, X. and Patey, G. N.}
}
