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  • 1
    Electronic Resource
    Electronic Resource
    Theory of liquids (1971)
    s.l. : American Chemical Society
    Accounts of chemical research 4 (1971), S. 303-307 
    Details
    ISSN: 1520-4898
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ar50045a002
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  • 2
    Electronic Resource
    Electronic Resource
    The primitive model of the electric double layer: Nonsymmetric electrolytes (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 5738-5741 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We solve the inhomogeneous Ornstein–Zernike equation for the pair correlation functions together with the Lovett–Mou–Buff–Wertheim equation for the density profiles for charged hard spheres in the vicinity of a charged hard wall. This constitutes the so-called primitive model of the electric double layer. In this article, we consider 2-1 electrolytes (doubly charged positive ions and singly charged negative ions) near both positively and negatively charged surfaces. We use the hypernetted chain approximation to close the Ornstein–Zernike equation. Except for very high surface charge densities and low bulk concentrations, we obtain excellent agreement with the Monte Carlo data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456381
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  • 3
    Electronic Resource
    Electronic Resource
    Some results for hard spheres at a hard wall using the inhomogeneous Percus–Yevick equation and a modified Lovett–Mou–Buff–Wertheim equation (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 4489-4490 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Some results are reported for the contact value of the density profile of hard spheres near a hard wall using the inhomogeneous Percus–Yevick equation for pair correlation functions and the Lovett–Mou–Buff–Wertheim (LMBW) equation to relate the pair functions to the singlet density profile. It is found that improved results are obtained if the LMBW is modified as suggested by Quintana et al.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458688
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  • 4
    Electronic Resource
    Electronic Resource
    Pair correlation functions and density profiles in the primitive model of the electric double layer (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 2712-2718 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In the primitive model of the electric double layer an electrolyte near a charged surface is modeled by an assembly of charged hard spheres in a medium of dielectric constant ε. We solve numerically the inhomogeneous Ornstein–Zernike equation for the pair correlation functions in the hypernetted chain and mean spherical approximations together with the Lovett–Mou–Buff–Wertheim equation for the density of the ions near a charged surface. For highly charged surfaces the profiles display layering and charge reversal. The density profiles and diffuse layer potential are generally in excellent agreement with Monte Carlo data. The pair correlation functions at small separation are significantly different from correlation functions in the bulk and at larger separation have the well-known power law decay (r−3) as function of separation when both hard spheres are kept at constant distance from the surface.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454001
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  • 5
    Electronic Resource
    Electronic Resource
    The capacitance for a single crystal face of an fcc metal/electrolyte interface (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 2825-2826 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Our earlier calculation of the "inner layer'' interfacial capacitance of a jellium/hard sphere fluid model of the double layer is extended to metal single crystal faces by means of a pseudopotential. The agreement with experiment for Ag is qualitatively satisfactory with the capacitances of the crystal faces ordered correctly and with the relative differences δC/C given with good accuracy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448281
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  • 6
    Electronic Resource
    Electronic Resource
    A phenomenological description of the anomalous behavior of the electrical double layer at low temperatures (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 6716-6718 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple description that accounts for some recent simulations of the electric double layer of a charged hard sphere fluid that show anomalously large negative adsorption of the ions at a surface and an unusual positive temperature derivative for the capacitance at low temperatures is discussed. The treatment is phenomenological since it does not result from any controlled approximation but it is reasonably well founded. The mean spherical approximation expressions for the density profiles of this system, which do not exhibit anomalous behavior, are modified in light of an exact contact value condition, the Ornstein–Zernike theory of the critical point, and some plausible reasoning. The agreement with the simulation results is fairly good. At the moment, there is no theory that accounts for these recent simulation results. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481246
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  • 7
    Electronic Resource
    Electronic Resource
    Hypernetted chain approximation for the distribution of ions around a cylindrical electrode. II. Numerical solution for a model cylindrical polyelectrolyte (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 361-372 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure of the electrical double layer associated with a cylindrical polyelectrolyte is studied through a simple charged hard sphere/charged hard cylinder model in which the diameter of the ions in the solution is considered. The hypernetted chain (HNC) equation (HNC/MSA version) is established and solved numerically giving the ionic distribution around the polyelectrolyte. Calculations are made for 1-1 and 2-2 electrolytes for various values of the concentration, ionic diameter, and polyelectrolyte radius and electrical charge. Using these ionic distributions, excess charge adsorption isotherms, zeta potentials, and mobilities are calculated. These quantities are compared with results of the nonlinear Poisson–Boltzmann (PB) equation and, in the case of the mobility, with electrophoresis measurements for double-stranded DNA. Important quantitative and qualitative differences between the PB and HNC results are found. The HNC zeta potential is found to be nonmontonic function of various parameters, for example, the charge density. The HNC mobilities are in better agreement with experiment than are the PB results. For the concentrations considered here, no significance is found for any value of the reduced linear charge density parameter.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449779
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  • 8
    Electronic Resource
    Electronic Resource
    A comparison of integral equations and density functional theory versus Monte Carlo for hard dumbbells near a hard wall (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 4991-4995 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A comparison of Percus–Yevick–Pynn–Lado model theory and a density functional (DF) theory of nonuniform fluids of nonspherical particles is performed. The DF used is a new generalization of Tarazona's theory. The conclusion is that DF theory provides a preferable route to describe the system under consideration. Its accuracy can be improved with better approximation for the direct correlation function (DCF) for bulk system. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469549
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  • 9
    Electronic Resource
    Electronic Resource
    Density profiles of a model of associating hard spheres in contact with a crystalline surface: An integral equation approach (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 9048-9058 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Density profiles of a fluid of associating or chemically reacting hard spheres near a crystalline surface are studied. The model of Cummings and Stell is utilized to provide the description of a bulk associating fluid. The crystal symmetry of the substrate surface plane is assumed to be that of the (100) plane of the face centered cubic lattice. The model of the particle–solid interaction is that proposed by Steele. The effect of association of the particles of the bulk fluid on the density profiles of particles near the crystalline surface is investigated within the hypernetted chain approximation. When the first layer is completed, some dimers tend to be vertically oriented over the adsorption site. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468853
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  • 10
    Electronic Resource
    Electronic Resource
    Hard-sphere bridge function calculated from a second-order Percus–Yevick approximation (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 7541-7544 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A procedure for calculation the bridge function for a fluid is developed. The method uses the theory of inhomogeneous fluids to yield a higher-order Percus–Yevick or hypernetted chain (or other closure) approximation. The method is applied to the hard sphere fluid. The inhomogeneous Percus–Yevick approximation gives particularily good results. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470322
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