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  • 1995-1999  (2)
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Year
  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 7632-7640 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report a comprehensive study of the thermodynamic properties (the Helmholtz energy, configurational energy, compressibility factor, and chemical potentials) for mixtures of dipolar hard spheres and quadrupolar hard spheres by computer simulation and from perturbation theory based on the Padé approximation. The dipole moment of dipolar component is fixed at μA*2=3.0 and the quadrupole moment of quadrupolar component is varied up to QB*2=3.0. The results show that the Padé approximation gives a good description of the Helmholtz energy and configuration energy of the mixtures, but some discrepancies are found for their derivatives, especially for compressibility factor. In view of very large deviations for the system from simple mixtures, the Padé approximation is rather successful for the system. These results are being used as a reference system in our effort to develop an equation of state for the CaCl2–H2O system. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 42 (1996), S. 585-594 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A comprehensive equation of state was developed to represent the phase equilibria and volumetric properties of aqueous calcium chloride solutions at temperatures above 523 K. The equation consists of a reference part and a perturbation contribution. The reference function is developed from the statistical mechanical theory for mixtures of dipolar and quadrupolar hard spheres, which agrees well with the Monte Carlo simulation results. In this treatment, calcium chloride is described by the completely undissociated model. The empirical perturbation function is a truncated series of virial expansion terms. Thus, mixing rules are guided by those of virial coefficients, which are derived rigorously from statistical mechanics. The equation reproduces experimental saturated vapor pressures and volumetric data within experimental uncertainty for temperatures to 623 K. At higher temperatures, few and less accurate experimental data are available, but values of the saturated vapor pressures of the liquid have been reported and are represented satisfactorily.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
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