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  • 1
    Electronic Resource
    Electronic Resource
    Monte Carlo study of the capacitance of the double layer in a model molten salt (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 5346-5350 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Monte Carlo simulations are reported for charged hard spheres at high density near a charged wall. This system is a simple model for a molten salt double layer. Unfortunately, the reduced temperatures that correspond to experiment are very small. This results in a large Boltzmann factor. As a result, we are unable to obtain meaningful results for such low values and report results only for moderately low values of the reduced temperature. Even so, our results should be a useful benchmark. Further, we are able to give a qualitative answer to an interesting question. We find that at low temperatures the capacitance near the point of zero charge increases with increasing temperature. This agrees with experiment for molten salts and disagrees with the behavior of double layer in dissolved salts, which can be modeled with low density and high temperature charged hard spheres near a wall. This also disagrees with the predictions of the Gouy–Chapman theory and the mean spherical approximation. It appears that it is the approximations, and not the charged hard sphere double layer model, that are at fault for describing double layers in molten salts. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478429
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  • 2
    Electronic Resource
    Electronic Resource
    Monte Carlo simulation of an ion-dipole mixture as a model of an electrical double layer (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 7362-7371 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Canonical Monte Carlo simulations were performed for a nonprimitive model of an electrical double layer. The ions and the solvent molecules are modeled as charged and dipolar hard spheres, respectively, while the electrode as a hard, impenetrable wall carrying uniform surface charge. We found that the ion-dipole model gives a reasonable description of the double layer for partially charged ions with small to moderate dipole moments, or equivalently for an "effective" dielectric constant. Density, polarization and mean electrostatic potential profiles are reported. Strong layering structure, and at higher charges, charge inversion in the second layer were found. With appropriate choices of charge and solvent parameters, states corresponding to the primitive or the solvent primitive model can be produced, and the results agreed well with literature data. At higher effective charges and dipole moments, the dipolar solvent has difficulties in preventing the ions from clustering. More realistic models of water and other solvents are necessary to study the double layer. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477342
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  • 3
    Electronic Resource
    Electronic Resource
    Simulation and density functional study of a simple membrane separating two restricted primitive model electrolytes (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 9382-9388 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple membrane, supporting charge densities σ1 and σ2=−σ1 on its inner and outer surfaces, is considered. In addition to the electrostatic potential, the membrane interacts with the surrounding fluid by a short range van der Waals-like potential. The fluid beyond the outer surface is a three-component restricted primitive electrolyte consisting of two cations and one anion. The membrane is impermeable to one of the cations so that the fluid in the membrane and beyond the inner surface is a two-component restricted primitive electrolyte. We use Monte Carlo simulations and density functional theory to study the density profiles of the electrolyte and the charge-electrostatic potential relationship for the membrane surfaces. Even though σ2=−σ1, the potentials on the membrane surfaces are not equal and opposite. We also study a membrane consisting of a single charged plane. For both models, the density functional results are in good agreement with the simulations. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479850
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  • 4
    Electronic Resource
    Electronic Resource
    The mean spherical approximation for a dipolar Yukawa fluid (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 7348-7353 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dipolar hard sphere fluid (DHSF) is a useful model of a polar fluid. However, the DHSF lacks a vapor–liquid transition due to the formation of chain-like structures. Such chains are not characteristic of real polar fluids. A more realistic model of a polar fluid is obtained by adding a Lennard–Jones potential to the intermolecular potential. Very similar results are obtained by adding a Yukawa potential, instead of the Lennard–Jones potential. We call this fluid the dipolar Yukawa fluid (DYF). We show that an analytical solution of the mean spherical approximation (MSA) can be obtained for the DYF. Thus, the DYF has many of the attractive features of the DHSF. We find that, within the MSA, the Yukawa potential modifies only the spherically averaged distribution function. Thus, although the thermodynamic properties of the DYF differ from those of the DHSF, the MSA dielectric constant of the DYF is the same as that of the DHSF. This result, and some other predictions, are tested by simulations and are found to be good approximations. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478636
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