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  • 1
    Electronic Resource
    Electronic Resource
    A three-component model of the electrical double layer (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 494-503 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A three-component model of the electrical double layer is studied using a free energy density functional theory, which incorporates in an appropriate way the excluded volume effects and the electrostatic correlations. The new model differs from the primitive model in that the solvent is represented as a dense fluid of neutral hard spheres instead of as merely a dielectric continuum. The interfacial structure shows much richer features in the three-component electrolyte solution than either in the primitive electrolyte or in the pure hard sphere fluid. In particular we observe the coexistence of the particle layerings and the charge inversion. The electrical double layer in the three-component model is of comparatively shorter range and has a lower electrostatic potential difference across the interface than in the primitive model. The inclusion of the solvent also has large effects on the thermodynamic properties of the electrical double layer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463595
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  • 2
    Electronic Resource
    Electronic Resource
    Structure of a dipolar hard sphere fluid near a neutral hard wall (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 4639-4645 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The position-orientation distribution of a dipolar hard sphere fluid in contact with a neutral hard wall is studied using a density functional theory. Effects of hard sphere exclusions are incorporated in the excess hard sphere free energy density functional. Orientational correlations between the dipoles are taken into account through approximating the pair correlation function of the inhomogeneous dipolar fluid by that of the homogeneous one of the same chemical potential and dipole moment. The latter is obtained by solving reference quadratic hypernetted chain equation. Theoretical results agree well with those of computer simulations which are available at high density. The theory predicts a qualitatively different interfacial structure at low density and high dipole moments from that at high density; the former is very similar to the liquid/vapor interface of dipolar fluids with regard to both the density distribution and orientational order. The theory also demonstrates that different density distributions correspond closely to different orientational orderings of the dipoles at the interface.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462800
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Interactions between primitive electrical double layers (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 9258-9266 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A free energy density functional theory is applied to predict the electrostatic force between charged surfaces immersed in the restricted primitive electrolyte, in which ions are represented by charged hard spheres and solvent by a uniform dielectric continuum. The particle correlation due to hard-core exclusions is incorporated in the nonlocal density functional of inhomogeneous hard sphere fluid. The ion–ion electrostatic correlation is treated in the mean spherical approximation. The surface force is found to depend strongly on the electrolyte concentration, surface charge density, and valency of the counterions. Attractive forces are often observed, especially in electrolytes containing divalent counterions. The maximum of the attraction can be an order of magnitude stronger than the van der Waals force evaluated at the same surface separation. The prediction of the classical Poisson–Boltzmann theory that the surface force is always repulsive is qualitatively correct only for monovalent electrolytes at low concentrations and surface charges. The results for an asymmetrical electrolyte resemble those of a symmetrical electrolyte with counterions of the same valency. The theoretical predictions agree well with available computer simulation results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463301
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  • 4
    Electronic Resource
    Electronic Resource
    Density-functional perturbation theory of inhomogeneous simple fluids (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 2659-2668 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The mean-field approximation, widely used in the nonlocal-density-functional theories of inhomogeneous simple fluids, is reexamined. Comparing its predictions of the density profiles of a Lennard-Jones fluid near a hard wall with those of Monte Carlo simulations reveals that the approximation is qualitatively incorrect at low densities and quantitatively inaccurate at intermediate and high densities. A density-functional perturbation theory is proposed. It combines the nonlocal-density-functional model of an inhomogeneous hard-sphere system with the Barker–Henderson second-order perturbation theory of uniform simple fluids. It also takes into account the softness of the short-range repulsive potential. The new theory is shown to be qualitatively correct and quantitatively more accurate over the whole range of liquid densities. The effects of the pair potential truncation and the self-consistency of the nonlocal-density-functional theories are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460918
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  • 5
    Electronic Resource
    Electronic Resource
    Wetting transitions at a solid–fluid interface (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4479-4489 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nonlocal density functional free energy theories are used to investigate the nature of the wetting transition of a Lennard-Jones fluid near a Lennard-Jones wall. In particular, the wetting behavior is investigated for argon films on a solid carbon dioxide substrate for which the Lennard-Jones parameters are known. In accordance with previous predictions of local density functional theories, the transition is found to be of first order. The locus of the prewetting line of the Ar–CO2 system is calculated. Density profiles obtained from the Tarazona and generalized hard rod models are both in qualitative agreement with Monte Carlo simulations of Finn and Monson, although Tarazona's model performs better quantitatively.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460604
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  • 6
    Electronic Resource
    Electronic Resource
    Size selectivity in adsorptions of polydisperse hard-rod fluids in micropores (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 5732-5737 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The exact statistical mechanics of the one-dimensional classical hard-rod mixtures in an external field is reformulated. For any number of components and arbitrary size distribution, the problem is reduced to solving only two auxiliary functions. The component density profiles, thermodynamic properties, and correlation functions are all explicit functionals of these two functions. Application is made to study the size selectivity of a hard-rod mixture, with a uniform size distribution, confined between hard walls. Approximate theories for inhomogeneous three-dimensional fluid mixtures, based on simple generalizations of the exact results in one dimension, are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463757
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  • 7
    Electronic Resource
    Electronic Resource
    Theory of two-phase cocurrent downflow in networks of passages (1991)
    s.l. : American Chemical Society
    Industrial & engineering chemistry research 30 (1991), S. 951-969 
    Details
    ISSN: 1520-5045
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ie00053a019
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  • 8
    Electronic Resource
    Electronic Resource
    Analysis of zeolite catalyst deactivation during catalytic cracking reactions (1991)
    s.l. : American Chemical Society
    Industrial & engineering chemistry research 30 (1991), S. 71-82 
    Details
    ISSN: 1520-5045
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ie00049a011
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  • 9
    Electronic Resource
    Electronic Resource
    A simple model of reverse roll coating (1990)
    s.l. : American Chemical Society
    Industrial & engineering chemistry research 29 (1990), S. 1416-1419 
    Details
    ISSN: 1520-5045
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ie00103a046
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  • 10
    Electronic Resource
    Electronic Resource
    Cocurrent downflow in packed beds. Flow regimes and their acoustic signatures (1990)
    s.l. : American Chemical Society
    Industrial & engineering chemistry research 29 (1990), S. 2380-2389 
    Details
    ISSN: 1520-5045
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ie00108a011
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