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  • 1
    Electronic Resource
    Electronic Resource
    Unsymmetrical electrolytes with adhesive interactions (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3141-3149 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The sticky electrolyte mode for a weak unsymmetrical electrolyte is solved in the mean spherical approximation (MSA) when there are adhesive interactions between oppositely charged ions. The distribution functions at contact and the thermodynamic properties in this approximation are derived; the solutions reduce to those of corresponding symmetrical adhesive electrolyte studied by Rasaiah and Lee [J. Chem. Phys. 83, 6396 (1985)] when the sizes of the ions and the magnitudes of the charges are made the same and to those of adhesive nonelectrolytes when the charges are removed. When the stickiness is turned off the solutions of the primitive model electrolyte in the MSA are recovered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459784
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  • 2
    Electronic Resource
    Electronic Resource
    Erratum: Solvent effects in weak electrolytes. I. Effect of a hard sphere solvent on the sticky electrolyte model with L=σ [J. Chem. Phys. 91, 495 (1989)] (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 4636-4636 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458619
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  • 3
    Electronic Resource
    Electronic Resource
    Erratum: Solvent effects in weak electrolytes. II. Dipolar hard sphere solvent and the sticky electrolyte model with L=σ [J. Chem. Phys. 91, 505 (1989)] (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 4636-4636 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458620
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  • 4
    Electronic Resource
    Electronic Resource
    Cavity functions and association in models for weak electrolytes and sticky hard spheres (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 7554-7564 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Weak electrolytes and other association reactions are modeled as sticky spheres. An analysis of the density expansion, including the bridge diagrams, of the cavity functions yAB(L) for sticky hard spheres (charged or uncharged spheres binding at a distance L) leads to an approximation which provides the degree of association α as the solution to a simple quadratic equation determined by the association constant K0 and the cavity function y0AB(L) for the reference system in which the chemical bonding between the reacting species has been turned off. Similar relations are assumed to hold when the bonding is directional and specific enough to lead only to the formation of dimers. Applications to the determination of the reference cavity functions for acetic acid and monochloro acetic acid from experimental data of the degree of association are discussed. In a discrete solvent, the approximation scheme for α remains the same, except that the reference cavity function is scaled differently. Solvent medium effects on the association constant are shown to be related to the cavity function of the undissociated dimer in a pure solvent. An exponential approximation for the reference cavity function y0AB(L) is derived when the associating species are of the same size and the bonding is spherically symmetric. Expressions for the changes in the thermodynamic functions due to association are obtained analytically in terms of the degree of association and the reference cavity functions. The magnitude of the degree of association, calculated from the exponential approximation for y0AB(L), and its effect on the thermodynamic properties are different from what was previously observed using the hypernetted chain (HNC) approximation. The thermodynamics of weak 1–1 electrolytes are discussed using the new method and a comparison is made between the new and old methods for 2–2 electrolytes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458191
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  • 5
    Electronic Resource
    Electronic Resource
    Solvent effects in weak electrolytes. I. Effect of a hard sphere solvent on the sticky electrolyte model with L=σ (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 495-504 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Ornstein–Zernike (OZ) equations are solved for the sticky electrolyte model (SEM) with a hard sphere solvent using the hypernetted chain (HNC) approximation for the stickiness and the mean spherical (MS) approximation for the electrical interactions. Relations among the coefficients of Baxter's q functions and the equation for the excess internal energy are given in the MS approximation for L≤σ, where σ is the molecular diameter, and L is the distance at which the oppositely charged ions can stick. The analytical results for L=σ in the HNC/MS and PY/MS approximations are presented in detail. When the charges are switched off, the results automatically lead to those of the sticky hard sphere system; when the stickiness is turned off and the discrete solvent is changed to a continuum, the results lead correctly to those of the restricted primitive model (RPM). The thermodynamic properties of the SEM in a hard sphere solvent for L=σ are calculated and compared with the properties in a continuum solvent; special attention is paid to the derivation of the osmotic coefficient in the McMillan–Mayer system for the SEM and for the corresponding uncharged system. By switching off the charge and the stickiness, the osmotic coefficient of an isotopic solute–solvent system is also obtained. The numerical results show that the hard sphere solvent has a strong packing effect on the structural and thermodynamic properties of the electrolyte and the association of the oppositely charged ions is greatly enhanced by the hard sphere solvent. The influence of a discrete solvent on the osmotic coefficient is quite subtle: for the charged system, the solvent tends to raise the osmotic coefficient; for the sticky hard sphere system, the solvent has just the opposite effect.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457485
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  • 6
    Electronic Resource
    Electronic Resource
    Solvent effects in weak electrolytes. II. Dipolar hard sphere solvent and the sticky electrolyte model with L=σ (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 505-516 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The sticky electrolyte model in a dipolar solvent is studied in this paper. A detailed separation of the Ornstein–Zernike (OZ) equations and their solution in the mean spherical (MS) approximation for binding (or stickiness) at L=σ are given. The results derived earlier by Adelman and Deutch, Blum et al. and by Høye et al. in this approximation are reproduced when the stickiness is switched off. Also when the density of the solvent goes to zero, the results reduce to those of the sticky electrolyte model (SEM) in a continuum solvent. It is found that the PY/MS approximation gives negative solutions for the association parameter λ, while the HNC/MS approximation works in a narrow interval of the sticky potential well depth ε2 between the positive and negative ions. As expected, the ion association increases when sticky potential well becomes deeper, but the dipole moment of the solvent is found to have a strong screening effect on this association. The study of the radial distribution functions of this system shows that the probability of a free ion appearing near a counter ion is greatly decreased when binding occurs between the oppositely charged ions at the contact; the opposite happens for ions of the same sign. The absolute value of the ion solvation energy becomes smaller as the electrolyte concentration increases and when stickiness between oppositely charged ions is introduced.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457486
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  • 7
    Electronic Resource
    Electronic Resource
    Molecular dynamics study of a dipolar fluid between charged plates (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 5232-5237 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Recent experiments and computer simulations of thin films have observed the segregation of nonpolar molecules into layers or sheets parallel to the confining walls. We discuss a molecular dynamics study of a thin film of Stockmayer molecules between Lennard-Jones plates and find that, in the absence of an electric field, the dipoles are mainly oriented parallel to the plates in each layer. The component of the dipole autocorrelation function in this plane decays to zero more slowly than the component perpendicular to the walls. The polarization density profile, with an electric field perpendicular to the plates, is also studied, and is found to oscillate from layer to layer, with a magnitude that is in excess of what is predicted by the Debye theory of dielectric saturation by a factor nearly equal to the ratio of the local density to the average bulk density.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451663
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  • 8
    Electronic Resource
    Electronic Resource
    Fluctuation dominated recombination kinetics with traps (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 5768-5774 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Theoretical and computer simulation studies of annihilation reactions with traps on two and in three dimensional lattice systems are reported for the following reactions: (1) Bimolecular trapping/annihilation: A+A→*; A+T→AT; A+AT→T; (2) unimolecular trapping/annihilation: A+A→*; A→AT; A+AT→*. The mean field analysis and combinatorial calculations of the rate constants given previously for a square lattice are generalized to lattices in two and three dimensions. It is found that the kinetics of trapped A's can be described by mean field theory for bimolecular but not for unimolecular trapping reactions. The kinetics of free A's obeys mean field theory at short times, but at longer times and at low trap densities the free A population decays as a stretched exponential at when large density fluctuations dominate the reaction. This stretched exponential behavior of the Donsker–Varadhan from A(t)∼exp(−td/(d+2)), where d is the dimensionality, already found for the reactant decay in A–A annihilation reactions with traps on a square lattice [Rasaiah et al., J. Phys. Chem. 94, 652 (1990)] was tested for universality by studying triangular and hexagonal lattices in two dimensions (2D) and a cubic lattice in three dimensions (3D). The same behavior is also observed when the free particle annihilation is turned off. The effect of a finite staying probability ps on the kinetics of these reactions are also investigated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459571
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  • 9
    Electronic Resource
    Electronic Resource
    Molecular dynamics study of a dipolar fluid between charged plates. II (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 2383-2393 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Further molecular dynamics simulations of thin films of Stockmayer molecules between Lennard-Jones plates are discussed when the distance h between the plates ranges from 2.25 σ to 9.5 σ, where σ is the molecular diameter, and the electric field E ranges between 0 and 1010 V/m. The solvation force is calculated as a function of the plate separation h when E=0 and E=109 V/m and as a function of the field E when h=4.0 σ and 7.5 σ. We also study the system when h=2.25 σ and 4.0 σ with the field E ranging from 0 to 1010 V/m and find that the monolayer system (h=2.25 σ) seems to undergo changes of state as the temperature is lowered at zero field or if the field is changed at low temperature. While, in the absence of a field, the molecules tend to form loops and chain-like structures with the dipoles parallel to the wall, a strong external field orients the dipoles along the field so that the long-range repulsive interaction appears to induce a transition to an imperfect (two-dimensional) triangular lattice at low temperature. In between these states, at low temperatures and high fields, the molecules are packed in parallel chains with their moments perpendicular to the field and in "ferroelectric domains'' of opposite polarization.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452086
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  • 10
    Electronic Resource
    Electronic Resource
    Chemical ion association and dipolar dumbbells in the mean spherical approximation (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 983-994 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The sticky electrolyte model (SEM) is solved analytically in the mean spherical approximation (MSA) for binding between oppositely charged ions of a symmetrical electrolyte at a distance L=σ/4 and σ/5, where σ is the atomic diameter, extending earlier analytic studies for L=σ, σ/2, and σ/3. The excess energy of a fluid of dipolar dumbbells of elongation L〈σ/2 is calculated in this approximation by considering the saturation limit when all the ions are associated to form dimers and steric hindrance prevents polymerization. The results are in good agreement with Monte Carlo simulations for dipolar dumbbells and compare favorably with the solutions to the MSA and the HNC approximation using the site–site Ornstein–Zernike equation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452246
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