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  • 1
    Electronic Resource
    Electronic Resource
    Ion-binding properties of calbindin D9k: a Monte Carlo simulation study (1991)
    s.l. : American Chemical Society
    Biochemistry 30 (1991), S. 5209-5217 
    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/bi00235a014
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  • 2
    Electronic Resource
    Electronic Resource
    A density functional theory for polymers: Application to hard chain–hard sphere mixtures in slitlike pores (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3183-3191 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A density functional theory for polymer fluids is derived. The form of the theory is identical to a continuum self-consistent-field theory but we show that with the correct "mean field,'' the theory is exact. We apply the theory to a polymer fluid made up of tangential hard spheres and borrow from a successful density functional theory for simple hard spheres to obtain a nonlocal functional expression for this mean field. The latter depends only upon the monomer density. This approximation is used to treat the problem of a mixture of such polymers and simple hard spheres, contained in slitlike pores. Comparison with simulations show that the theory, though simple in structure, and containing a single adjustable parameter, is surprisingly accurate.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459787
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  • 3
    Electronic Resource
    Electronic Resource
    On the simulation of thermodynamic and structural properties of simple liquids (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 2717-2726 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This work, which is purely methodological, demonstrates new applications of perturbation methods in computer simulations of simple liquids. Most applications are based on the calculation of bulk and local excess chemical potentials of one or several inserted test particles, using a Widom technique in the canonical ensemble. This gives a powerful tool for obtaining distribution functions, some of which are virtually impossible to determine with other techniques. Results are also presented for single-ion activity coefficients and Donnan potentials. A perturbation approach is used to calculate thermodynamic response functions with respect to particle number, temperature, and volume changes. The applicability is exemplified by studies of hard-sphere fluids, uniform and nonuniform electrolyte solutions within the primitive model, and screened Coulomb systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460923
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  • 4
    Electronic Resource
    Electronic Resource
    The ionic correlation contribution to the free energy of spherical double layers (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 5145-5152 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An estimate of the ion fluctuation contribution to the free energy for a dispersion of spherical macroions, without additional salt, is made using the cell model. The Poisson–Boltzmann approximation is used to estimate the linear response in a given cell, which together with second order perturbation theory allow us to calculate the free energy of interaction between a pair of cells. As well, an infinite order theory is developed. We find excellent agreement with simulations for monovalent counterions, the comparison becoming poorer for more strongly coupled systems. A cubic lattice of cells is studied, modeling a macroionic dispersion. The fluctuation contribution is shown to be several orders of magnitude larger than the usual quantum dispersion forces. However, it plays a minor role in the thermodynamics of the lattice.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455632
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  • 5
    Electronic Resource
    Electronic Resource
    Density functional study of surface forces in athermal polymer solutions with additive hard sphere interactions: Solvent effects, capillary condensation, and capillary-induced surface transitions (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 1915-1926 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A density functional theory for polymer solutions is generalized to cases where the monomers have a different diameter to the solvent. An appropriate free energy functional is obtained by integration of the generalized Flory equation of state for such systems. This functional predicts that entropic demixing may occur in polymer solutions in which the solvent particles are smaller than the monomers. Demixing is promoted not only by a large size disparity, but also by a high pressure as well as by polymer length. The existence of two separate phases in the bulk solution suggests the possibility of capillary-induced phase transitions, even when the confining surfaces are hard, but otherwise inert. We examine such phase transitions and their relation to surface forces and colloidal stability. The density functional theory also predicts that under certain conditions, layering transitions will occur at hard and flat surfaces. A transition from a thin to a thick polymer-rich surface layer may take place as the separation between two surfaces is decreased, and we study the concomitant change on the surface force. Stable thick phases are predicted even at very large undersaturations, and they give rise to a profound increase of the range and strength of the surface force. We furthermore include comparisons with predictions from a model in which the solvent only enters the description implicitly. Responses of the surface forces to changes in monomer diameter, solvent diameter, polymer density, and chain length are investigated. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1486445
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  • 6
    Electronic Resource
    Electronic Resource
    Density functional theory for inhomogeneous polymer solutions (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 3181-3186 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure of polymer solutions confined between hard walls is investigated via density functional theory. A generalized Flory theory for polymer mixtures incorporating an equation of state for dimers is implemented in the theory without introducing any adjustable parameters. The structure predicted by the theory is in good agreement with computer simulations for confined melts, with polymer lengths ranging from 3 mers to 20 mers and for several volume fractions. Similarly good agreement is found for 8-mer/monomer mixtures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466409
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  • 7
    Electronic Resource
    Electronic Resource
    Monte Carlo density functional theory of nonuniform polymer melts (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 5499-5505 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theory for nonuniform polymer melts is presented, which combines density functional theory with Monte Carlo methods. The theory treats the ideal gas functional exactly via a single chain simulation and uses the weighted density approximation for the excess free energy functional. The bulk fluid properties required in the theory are obtained from a generalized Flory equation of state. The predictions of the theory are compared to Monte Carlo simulations for the density profiles of semiflexible polymer melts confined between flat plates. Good agreement between theory and simulation is found for 3mers and 20mers and for several densities and molecular stiffnesses. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469279
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  • 8
    Electronic Resource
    Electronic Resource
    Monte Carlo simulations of an electric double layer (1990)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 94 (1990), S. 2105-2113 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100368a068
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  • 9
    Electronic Resource
    Electronic Resource
    A Poisson-Boltzmann approximation for strongly interacting macroionic solutions (1988)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 92 (1988), S. 2000-2007 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100318a058
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  • 10
    Electronic Resource
    Electronic Resource
    Adsorption of surfactant on polystyrene-styrene interfacesPaper presented at A.I.Ch.E. Symposium on Chemical Reaction and Adsorption Engineering, Pittsburgh, Pennsylvania, November 5, 1965. (1966)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 10 (1966), S. 1027-1032 
    Details
    ISSN: 0021-8995
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: The adsorption of sodium dodecyl sulfate on polystyrene-styrene interfaces has been studied. Polystyrene interfaces of 20 and 60% were considered. Initial surfactant concentrations used in the study were 0.0004, 0.0008, and 0.004 mole/l. Two temperature levels, 25 and 75°C., were studied. Results showed no effect of initial surfactant concentration for a 20% interface at 25°C. However, the data for the 60% interface at 25°C. showed an effect of initial surfactant concentration. The apparent anomaly in the results regarding effect of initial surfactant concentration was explained in terms of the behavior of polystyrene-styrene as a mixed absorbent and the work of Harkins and co-workers, which showed that surfactant adsorption was a function of initial surfactant concentration over certain concentration ranges. Rate of surfactant adsorption appeared to be a function of surfactant adsorption raised to a power. The order of the adsorption appeared to be first-order for the 20% interface and second-order for the 60% interface.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/app.1966.070100706
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