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  • 1
    Electronic Resource
    Electronic Resource
    The structure of a model ionic melt in a planar slit (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 586-589 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure of the primitive model fused salt in planar slit is studied by Monte Carlo simulation. The density profile of the ionic melt in the slit with respect to the walls displays oscillations similar to those observed with simple liquids. At the pore width of about seven ionic diameters, the pressure exerted on the walls is comparable to the virial pressure of the bulk melt. The calculated surface energy of 210+20 mN m−1 is close to the experimental value for molten potassium chloride at similar conditions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460323
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  • 2
    Electronic Resource
    Electronic Resource
    Electric microfield distribution in charged fluids: Plasmas, ionic and dipolar mixtures (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 3814-3822 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electric microfield distribution in fluids of particles of arbitrary size, shape, charge, and charge distribution is studied. The Morita–Iglesias formalism is extended to include angular dependent interactions. The results of the mean spherical approximation are discussed using an exact relation for the second moment of the microfield distribution, obtained in this work. In the Onsagerian strong coupling limit the sum rule for the second moment simplifies, and becomes identical to the mean spherical approximation result for the second moment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454856
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  • 3
    Electronic Resource
    Electronic Resource
    An analytical approximation to the HNC pair correlation functions: The case of 2:2 electrolytes (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 3052-3055 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An analytical form of the HNC pair correlation function for the primitive ionic solution is proposed. This form interpolates between the EXP and MSA approximations. For 2:2 electrolytes it gives very good agreement to the thermodynamics and pair correlation function of the HNC.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453718
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  • 4
    Electronic Resource
    Electronic Resource
    Analytical solution of the mean spherical approximation for an arbitrary mixture of ions in a dipolar solvent (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 555-565 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We show that in the mean spherical approximation for a mixture of arbitrary size and charge hard ions in a dipolar solvent all the properties are expressible in terms of three parameters; a screening parameter Γ, a ion-dipole interaction parameter B10, and a dipole–dipole interaction parameter b2, which are given by the solution of a set of algebraic equations. In the case of equal ionic size, the solution is quite simple and very similar to previous results which the size of ion are equal to the size of dipole (σ=σn=1). In the low density and high coupling limits, explicit results are given for the three parameters and for the thermodynamics. The calculations show that the model becomes the primitive model for infinite dilution and vanishingly small solvent molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453604
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  • 5
    Electronic Resource
    Electronic Resource
    Monte Carlo simulation of hydrophobic interaction (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 2955-2959 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The solvation force between neutral surfaces in water is studied by running the grand canonical ensemble Monte Carlo simulations on the system containing up to 102 water-like particles between parallel smooth plates immersed in the fluid. The water molecules are modeled like hard spheres with embedded point dipoles and orientation dependent adhesion potential. The pressure between the walls as a function of the distance displays oscillations resembling those observed experimentally, The overall attraction between the plates is observed despite the absence of direct wall–wall or wall–fluid attractive forces.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452047
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  • 6
    Electronic Resource
    Electronic Resource
    Phase transitions at liquid–solid interfaces: Padé approximant for adsorption isotherms and voltammograms (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 6887-6894 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A Padé approximant that is the natural extension of Langmuir's adsorption isotherm is used to study the adsorption in the liquid–solid interface. The coefficients of this approximant are generated by a recursion relation and can be computed from the fugacity series in closed form. We apply this approximant to the underpotential deposition of metals on an electrode, and obtain voltammograms that show the sharp spikes seen in recent experiments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460269
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  • 7
    Electronic Resource
    Electronic Resource
    Exact results for the adsorption of a dense fluid onto a triangular lattice of sticky sites (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 2646-2649 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A discussion of exact results for the interface between a dense fluid of molecules with a spherical hard core of diameter σ and a triangular lattice of sticky sites with spacing d on a wall with hard repulsive potential is given. When σ≤d and first neighbors attract, there is a first order transition when the stickiness parameter λ, singlet wall density ρ01(0), and pair correlation function g02(d) satisfy λρ01(0)[g02(d)]3=1. If d〈σ〈 7/8 d, and further neighbors do not interact, the model is equivalent to the hard hexagon model solved by Baxter. In this case there is a second order phase transition between an ordered 7/8 × 7/8 phase and a disordered one.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457959
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  • 8
    Electronic Resource
    Electronic Resource
    Nonprimitive model of electrolytes: Analytical solution of the mean spherical approximation for an arbitrary mixture of sticky ions and dipoles (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 1091-1100 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A model for association in a nonprimitive ionic solution is presented. It consists of a mixture of hard sphere ions and dipoles with sticky interactions. This model can be solved analytically in the mean spherical approximation (MSA). We consider first the case in which the stickinesses between ions, the ion–dipole, and the dipole–dipole have spherical symmetry. In this case, the solution for the unrestricted case is given formally. Much simpler formulas can be obtained in the case of equal ionic sizes, which however are different from the size of the dipole. If the size of ions is equal, and also equal to the size of the dipole, then we get a cubic equation for the ion–dipole parameter b2 and a quadratic equation for ion–ion parameter b. We found that the spherical stickiness between the ion–dipole and the dipole–dipole has very little effect on the directional correlation of the ion–dipole and the dipole–dipole. So we further consider the case in which the stickiness is directional. In this case, the solution is obtained for all equal sizes. Finally we compute the thermodynamic properties.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455216
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  • 9
    Electronic Resource
    Electronic Resource
    The mean spherical approximation for an arbitrary mixture of ions in a dipolar solvent: Approximate solution, pair correlation functions, and thermodynamics (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2999-3007 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The previously obtained solution of the mean spherical approximation (MSA) for an arbitrary mixture of ions and dipoles is discussed in the case of the low ionic densities (up to 3 M however). In this case, the solution is obtained by solving a system of only three algebraic equations for three parameters, an ion–ion scaling parameter Γ, an ion–dipole scaling parameter B10, and finally a dipole–dipole parameter b2. The thermodynamic properties, however, are better expressed in terms of a shifted screening parameter Γsj. The pair correlation functions and thermodynamics are discussed. The thermodynamics is known to agree fairly with more accurate theories like the LHNC. An attempt to fit the experimental hydration free energies shows that this simple model overestimates the structure breaking effect of the ions. If we empirically adjust this effect for one ion, then we get a surprisingly good correlation for monovanlent ions. The results for the pair correlation functions for the dipole–dipole and ion–dipole are reasonable. However the ion–ion correlation function exhibits the low density pathology of the MSA.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453036
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  • 10
    Electronic Resource
    Electronic Resource
    Erratum: Study of underpotentially deposited copper on gold by fluorescence detected EXAFS [J. Chem. Phys. 85, 6732 (1986)] (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2407-2407 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453129
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