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  • 1
    Electronic Resource
    Electronic Resource
    Dense fluid theory of mixtures (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 6046-6052 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Previous studies have indicated that most of the existing theories of mixtures tend to fail for solutions containing species with large molecular size and intermolecular energy differences. In this work a dense fluid mixture theory, which is similar to the mixture theory of imperfect gases, is introduced. This theory is applicable for mixtures of molecules with large size and energy differences. The new theory is shown to be successful in predicting properties of Lennard-Jones fluid mixtures at, both, finite concentrations and infinite dilution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453477
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  • 2
    Electronic Resource
    Electronic Resource
    Erratum: Density expansion (DEX) mixing rules: Thermodynamic modeling of supercritical extraction [J. Chem. Phys. 82, 406 (1985)] (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 1434-1434 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449870
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  • 3
    Electronic Resource
    Electronic Resource
    Conformality in the Kirkwood–Buff solution theory of statistical mechanics (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 1478-1484 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Kirkwood–Buff solution theory of statistical mechanics is examined in the light of the conformal solution approximation of the mixture radial distribution functions. By joining the mixture compressibility equation of the Kirkwood–Buff solution theory with the mixture energy and virial equations of statistical mechanics, a set of density and temperature dependent mixing rules has been developed which are used here to calculate properties of molecular fluids with varying size and interaction energy differences. It is demonstrated that the conformality approximation in the compressibility equation produces mixture results with a deviation, from the exact mixture data, on the opposite side of the predictions of the van der Waals theory of mixtures. The Kirkwood–Buff relation for the composition derivative of the chemical potential is also integrated by combining it with the conformal solution approximation and compared with the simulation data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452743
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    A new thermodynamic model for the hard-core fluid with a Yukawa tail (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 2076-2081 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new and analytical thermodynamic model for simple fluids with an intermolecular pair potential consisting of a hard-sphere core and an attractive Yukawa tail is presented. The model yields simple analytic expressions for all thermodynamic properties of the fluid system. The self-consistent numerical results of the present model for the compressibility factor, internal energy, and Helmholtz free energy are in excellent agreement with the Monte Carlo "experiments'' for the whole range of temperatures and densities in which experimental data are available.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448343
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  • 5
    Electronic Resource
    Electronic Resource
    Statistical mechanical description of supercritical fluid extraction and retrograde condensation (1987)
    Springer
    International journal of thermophysics 8 (1987), S. 449-471 
    Details
    ISSN: 1572-9567
    Keywords: conformal solution theory ; equation of state ; mixing rules ; mixtures ; retrograde condensation ; statistical mechanics ; supercritical fluid extraction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The phenomena of supercritical fluid extraction (SFE) and its reverse effect, which is known as retrograde condensation (RC), have found new and important applications in industrial separation of chemical compounds and recovery and processing of natural products and fossil fuels. Full-scale industrial utilization of SFE/RC processes requires knowledge about thermodynamic and transport characteristics of the asymmetric mixtures involved and the development of predictive modeling and correlation techniques for performance of the SFE/RC system under consideration. In this report, through the application of statistical mechanical techniques, the reasons for the lack of accuracy of existing predictive approaches are described and they are improved. It is demonstrated that these techniques also allow us to study the effect of mixed supercritical solvents on the solubility of heavy solutes (solids) at different compositions of the solvents, pressures, and temperatures. Fluid phase equilibrium algorithms based on the conformal solution van der Waals mixing rules and different equations of state are presented for the prediction of solubilities of heavy liquid in supercritical gases. It is shown that the Peng-Robinson equation of state based on conformal solution theory can predict solubilites of heavy liquid in supercritical gases more accurately than the van der Waals and Redlich-Kwong equations of state.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00567105
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  • 6
    Electronic Resource
    Electronic Resource
    Equilibrium in multiphase polydisperse fuids (1989)
    Springer
    International journal of thermophysics 10 (1989), S. 1181-1204 
    Details
    ISSN: 1572-9567
    Keywords: continuous thermodynamics ; distribution function ; equation of state ; Gibbs phase equilibrium ; polydisperse mixtures
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Based on the principle of Gibbs phase equilibrium, three different algorithms are developed for phase equilibrium calculations of polydisperse mixtures. These algorithms are based on (i) the equality of the chemical potentials of components in each phase, (ii) the minimization of the total Gibbs free energy of the system with respect to all the system variables, and (iii) the equilibrium ratios constraint between the phases. All three algorithms demonstrate applicability to mixtures with different mole fraction distribution functions and different equations of state. The results of calculations using the three phase algorithms are compared with the simulated multicomponent hydrocarbon mixture data, and the results are in good agreement.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00500570
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    Paper (German National Licenses)
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