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  • 1
    Electronic Resource
    Electronic Resource
    Binding of calcium to calmodulin and its tryptic fragments: Theory and experiment (1993)
    s.l. : American Chemical Society
    Biochemistry 32 (1993), S. 2828-2834 
    Details
    ISSN: 1520-4995
    Source: ACS Legacy Archives
    Topics: Biology , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/bi00062a014
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Conformation of surface bound polyelectrolytes. 2. A Monte Carlo study of medium-length lattice chains (1990)
    s.l. : American Chemical Society
    Macromolecules 23 (1990), S. 4760-4768 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00224a004
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  • 3
    Electronic Resource
    Electronic Resource
    The interaction of charged surfaces with grafted polyelectrolytes: a Poisson-Boltzmann and Monte Carlo study (1990)
    s.l. : American Chemical Society
    Macromolecules 23 (1990), S. 4149-4157 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00220a019
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  • 4
    Electronic Resource
    Electronic Resource
    A simple analysis of ion–ion correlation in polyelectrolyte solutions (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 1915-1922 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In the Poisson–Boltzmann theory of macroion screening in electrolyte solutions the chief simplifying assumption is the neglect of correlations within the ionic atmosphere. Using a generalized van der Waals density functional analysis incorporating ion–ion correlation in a local approximation we obtain a simple correlation corrected Poisson–Boltzmann theory. For point charges in the salt free case, this local correlation approximation leads to asymptotic instability (a "structuring catastrophe'') though the correction is well behaved to low orders in perturbation theory. Results in zeroth order and in a zeroth order field approximation are compared with an extended series of Monte Carlo simulations within a cell model (and a planar electrode model). An excellent agreement is found over a wide range of coupling strengths.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458022
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  • 5
    Electronic Resource
    Electronic Resource
    The osmotic pressure in polyelectrolyte solutions: Exact and mean-field results (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 1369-1375 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We derive, from statistical mechanical arguments, exact expressions for the osmotic pressure in a system involving two charged, hard walls in a solution containing polyelectrolytes. Relations are given appropriate to the polyelectrolyte molecules being either dispersed, i.e., free in solution or grafted to the surfaces. Our results appear as direct generalizations of existing osmotic pressure equations, well known for simple electrolyte systems. In the case of free polyions the corresponding equation is shown to take precisely the same form as found for ordinary electrolytes. We show also that these expressions, which appear in simple form, are satisfied by an appropriate mean-field theory for polyelectrolytes. Thus the relations provide for consistent comparisons of this mean-field approximation with exact results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459147
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  • 6
    Electronic Resource
    Electronic Resource
    On the use of the Gibbs free energy in macroionic solutions (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 5140-5144 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We investigate a recent theory for macroionic dispersions due to Sogami and Ise, which advocates the use of the Gibbs free energy in place of the usual Helmholtz description of the counterion thermodynamics. Employing the Poisson–Boltzmann approximation, their model predicts an effective electrostatic interaction between macroions which is attractive for spheres, in contradiction to the much used DLVO potential. By applying their analysis to a planar geometry of charged walls with only counterions we make explicit the consequences of their assumption that the thermodynamic potentials are first-order homogeneous functions of the extensive parameters in the system. This is no longer the case of the nonuniform systems inherent in the calculation of effective potentials.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455631
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  • 7
    Electronic Resource
    Electronic Resource
    Generalized van der Waals theory of hard sphere oscillatory structure (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 5657-5663 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The recently developed generalized van der Waals (GvdW) theory, a free energy density functional theory based on cell theory and van der Waals approximations, is here applied to the prediction of hard sphere oscillatory structures at a hard wall, between two hard walls, and around a hard sphere. Three different functional forms of the crucial free volume factor are compared. The results confirm that the fine-grained GvdW theory containing a nonlocal entropy functional yields structures reproducing packing oscillations not only qualitatively but to quantitative accuracy. The error depends on the choice of free volume factor and can be made small except at high density where the range and magnitude of oscillations are overestimated. Evidence of early onset of a hard sphere freezing transition is seen.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456420
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  • 8
    Electronic Resource
    Electronic Resource
    Kinetics of a two-dimensional lattice gas mixture in a color field (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 2983-2990 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using computer simulations, we have investigated the kinetics of a two-dimensional, two-component fluid mixture on a lattice in the presence of a field which drives the different species in opposite directions. A kinetic instability arises when the field strength and fluid density are sufficiently large. The nonuniform state which emerges has zero flux and consists of layers of particles, essentially close-packed and perpendicular to the field direction. The layers each contain particles of essentially a single species, but the layer composition alternates between the different species with periodicity depending on the fluid density and the field strength. A mean-field analysis suggests this is a first-order dynamic phase transition, which is consistent with the computer simulations. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1427719
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  • 9
    Electronic Resource
    Electronic Resource
    Density functional study of wetting by polymers. I. Effects of polymer length and surface potential (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 4715-4722 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Wetting by a polymer fluid at an attractive surface is investigated using density functional theory. It is shown that the qualitative behavior of the wetting temperature, Tw, as a function of the polymer length, depends on the strength of the surface potential. Defining Tc as the bulk critical temperature, we find that the normalized wetting temperature, Tw/Tc, shows nonmonotonic dependence on polymer length. For weak surface potentials, Tw/Tc increases with polymer length and, in some cases, wetting seems to be suppressed. It is conjectured that this may occur via an encroaching drying transition. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1451053
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    Paper (German National Licenses)
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  • 10
    Electronic Resource
    Electronic Resource
    Forces between polyelectrolyte coated surfaces in the presence of electrolyte (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 2569-2576 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The interaction between charged surfaces bearing terminally attached polyelectrolyte chains is investigated using Monte Carlo computer simulations and a mean-field theory. In particular we focus on the role played by the addition of a simple electrolyte component. It is found that the force between the surfaces increases with increasing electrolyte concentration because of a repulsive osmotic pressure contribution due to the small ions, while the attractive bridging component is insensitive to added salt. Considering the approximate nature of the mean-field (polyelectrolyte Poisson–Boltzmann) theory it compares well with the computer simulations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467630
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