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  • 1
    Electronic Resource
    Electronic Resource
    Bridge function and cavity correlation function for the Lennard-Jones fluid from simulation (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 2046-2054 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper we present the results of a Monte Carlo simulation study of the cavity correlation function y(r) for the Lennard-Jones (LJ) fluid over a range of liquidlike densities and temperatures from the triple point to supercritical conditions. We also calculate the direct correlation function c(r) from simulations of the total correlation function h(r) and the Ornstein–Zernike relationship. The bridge function B(r) is calculated by difference. We show that these new results are useful in testing integral equation theories by comparing them with Rosenfeld and Blum's prescription for the bridge function.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463142
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Bridge function and cavity correlation function for the soft sphere fluid from simulation: Implications on closure relations (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 5139-5148 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The soft sphere fluid is of interest as a possible reference fluid since, like the hard sphere fluid, the configurational properties and distribution functions scale with a single parameter. In this paper we present the results of a Monte Carlo simulation study of the cavity correlation function y(r) for the soft sphere fluid. Using the Ornstein–Zernike relationship, the direct correlation function c(r) is determined from simulations of the total correlation function h(r). The bridge function B(r) is calculated by difference. We provide a correlation of the bridge function and demonstrate the usefulness of this reference fluid by calculating some properties of the Lennard-Jones fluid using reference hypernetted chain (HNC) and Rosenfeld and Blum's prescription for the bridge function state point. The soft sphere bridge function is also compared with the bridge functions for the hard sphere and Lennard-Jones fluids. Finally, it is demonstrated that closures similar to the Percus–Yevick (PY) closure are poor at short range and should only be valid for repulsive fluids; observations are made concerning modifications of the PY closure for repulsive and attractive fluids.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467241
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Monte Carlo simulation of the structural properties of concentrated aqueous alkali halide solutions at 25 °C using a simple civilized model (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 8321-8339 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper we present the results of a Monte Carlo (MC) simulation study of the structural properties of concentrated aqueous solutions of various alkali halides at 25 °C using a simple civilized model (SCM). A simplified version of the rigid nonpolarizable SPC model of liquid water, in which the Lennard-Jones interaction between intermolecular oxygen sites is changed into a hard-core repulsion, is combined in our SCM with a treatment of the ions as charged hard spheres. Changes in the structure of the solvent, and the behavior of ionic solvation and ion pairing upon varying the concentration and size of the ions, are determined by computing the corresponding ten radial distribution functions from sufficiently long MC simulation runs for various aqueous alkali halide solutions at concentrations above 1 M. Hydration numbers are reported for the first time for NaBr and KBr, and the first simulation-based estimates for LiBr, NaI, and KI are also obtained. Whenever possible, results for the hydration numbers are compared with available experimental data and also with other simulation studies. The excellent predictive capability and simplicity of the SCM proposed here, should lead to the development of tractable theoretical approaches to aqueous 1:1 electrolyte solutions in the near future.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466777
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    Paper (German National Licenses)
    Fulltext
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