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  • 1985-1989  (6)
Source
Material
Years
Year
  • 1
    Electronic Resource
    Electronic Resource
    Thermodynamics of a quadrupolar hard diatomic fluid using a perturbation theory with nonspherical reference system (1989)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 93 (1989), S. 4636-4642 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100348a046
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The solution of the reference hypernetted chain equation for the dipolar hard diatomic fluid (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 2581-2586 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The reference hypernetted chain equation (RHNC) for a fluid of dipolar hard diatomics was solved numerically. Three choices for the reference bridge function B0(12), were examined. The simplest, B0(12)=0 (HNC) and B0(12) corresponding to the uncharged homonuclear hard diatomic fluid, computed from simulation data and by the Percus–Yevick approximation. The computed fluid structure [i.e., the g(12) expansion coefficients] showed a remarkable quantitative agreement with the structure obtained from a mean reaction field Monte Carlo simulation. The same applied to the configurational energy. The values for the dielectric constant, however, furnished only qualitatively indications of the density dependence of this quantity. The probable origin of this discrepancy is analyzed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457018
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Background and bridge functions for the homonuclear hard diatomic fluid (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 7330-7337 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Monte Carlo method has been used to compute the coefficients of the spherical harmonic expansion of the function y=g exp(βu) for a hard diatomic fluid. The "series'' function S(12) is also computed from MC data by means of an integral equation procedure. Thus, the Bklm(r) terms of the harmonic series of the bridge function B(12) can be easily obtained. The spherical harmonic expansion has proved an efficient tool to deal with these angular functions since the series is very rapidly convergent. We also have investigated the Percus–Yevick approximation both for the S(12) and the B(12), and a remarkable qualitative agreement with our MC data is found.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456212
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Extension of the optimized RHNC equation to multicomponent liquids (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2249-2256 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have extended the optimized reference-hypernetted chain formalism to multicomponent liquids. The reference system is constructed from a mixed hard spheres fluid with additive diameters whose structural and thermodynamic properties have been conveniently parametrized. The theory is applied to binary liquid mixtures interacting through a repulsive Lennard-Jones potential as well as the complete Lennard-Jones potential; calculated results are in excellent agreement with those of numerical simulations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453153
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Structure and thermodynamics of the dipolar hard sphere fluid from the reference-hypernetted chain equation with minimized free energy (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 2916-2921 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The reference-hypernetted chain equation, generalized to molecular fluids, is optimized by choosing the reference system so as to minimize the free energy. This procedure, which assures a significant improvement in the internal thermodynamic consistency of the theory, is here applied to a fluid of dipolar hard spheres, using both the complete dipolar potential and one with a reaction field (RF) truncation. We confirm that a recent reformulation of the relation between the dielectric constant ε and the mean square dipole moment for the RF geometry indeed brings ε for the truncated potential into reasonably good agreement with the infinite-range values, but that the important correlation functions nevertheless differ qualitatively in their long-range behavior. The method of solving the molecular integral equation, developed earlier, can be applied to other multipolar potentials, or alternatively, to molecules with distributed point charges.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451000
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    MC test of perturbation theories based on site–site potentials (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 2445-2452 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The extension of the Barker–Henderson (BH) theory to diatomic potentials is examined by comparison of the predicted thermodynamic properties with "exact'' MC results. Two choices of the potential separation have been considered; corresponding to the BH scheme and that of Weeks–Chandler–Andersen (WCA). Attention has been paid to the effect of the usual approximations to the exact properties of the hard reference system (equation of state and pair correlation functions) and to the convergence rate of the expansion. Conclusions can also be drawn for the extension of the WCA-blip function theory to these systems. It is shown that the behavior of the perturbation expansions exhibits the same features observed in atomic fluids. Nevertheless, the presence of the molecular anisotropy leads to a rather different assessment of the relative usefulness of each theory. Incidentally, small inaccuracies of the well-known Boublik and Nezbeda equation for the compressibility factor of dumbbells have been discovered at very high densities (outside the range previously reported).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448288
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    Paper (German National Licenses)
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