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  • 1
    Electronic Resource
    Electronic Resource
    A study of binary hard core Yukawa mixtures by molecular dynamics and the mean spherical approximation (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 5121-5125 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The static bulk properties of several types of binary mixtures of hard spheres interacting through an attractive Yukawa tail are studied by molecular dynamics (MD) simulation, and the results compared with the predictions of the mean spherical approximation (MSA) using the energy, compressibility, and virial routes. For mixtures with components of equal diameter, our MD results differ significantly, under certain working conditions, from recently reported results of Monte Carlo calculations. For both these mixtures and mixtures with appreciable size mismatch, comparison with the MSA results shows that the "exact'' MD data are always more closely approximated by the energy route. These results, which are all consistent with those of a previous study of pure Yukawa fluids, show that, using the energy route, the MSA allows good description of the thermodynamic properties of binary Yukawa mixtures, even in situations departing considerably from ideality.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463834
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  • 2
    Electronic Resource
    Electronic Resource
    Structure and thermodynamics of mixtures of hard D-dimensional spheres: Overlap volume function approach (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 5132-5141 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A very simple ansatz for the partial direct correlation functions of binary mixtures of hard D-dimensional spheres, which allows a unified treatment of both the odd and even space dimensionalities D and reduces, for D=1 and D=3, to the Percus–Yevick theory is presented in this paper. A generalized Carnahan–Starling equation of state is proposed, which is in excellent agreement with the available computer simulation results. Finally, two generalized Verlet–Weis procedures for the partial pair distribution functions gij(r) are proposed. The interesting case of hard disks (D=2) is studied in detail leading to excellent results for the gij(r).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463810
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  • 3
    Electronic Resource
    Electronic Resource
    ODOR PROBLEMS: A REVIEW (1964)
    Oxford, UK : Blackwell Publishing Ltd
    Annals of the New York Academy of Sciences 116 (1964), S. 0 
    Details
    ISSN: 1749-6632
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Natural Sciences in General
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1749-6632.1964.tb45094.x
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  • 4
    Electronic Resource
    Electronic Resource
    ACCELERATED TEST METHOD FOR DETERMINATION OF ODOR CONTROL DEVICES (1964)
    Oxford, UK : Blackwell Publishing Ltd
    Annals of the New York Academy of Sciences 116 (1964), S. 0 
    Details
    ISSN: 1749-6632
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Natural Sciences in General
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1749-6632.1964.tb45093.x
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  • 5
    Electronic Resource
    Electronic Resource
    Molecular dynamics and mean spherical approximation results for symmetric nonadditive hard core Yukawa mixtures (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 560-565 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The thermodynamic properties of some symmetric hard core Yukawa mixtures with positively and negatively nonadditive diameters are studied by molecular dynamics (MD) simulation, and the results compared with the predictions of the mean spherical approximation (MSA). MSA results for the compressibility factors are obtained by taking as reference the semiempirical equation of state proposed by Gazzillo and Pastore for symmetric nonadditive hard sphere fluids. Our calculations show that the "exact'' computer simulation data are, in general, closely approximated by the MSA energy route to the thermodynamic properties. For the largest positive nonadditivity considered in this paper, some discrepancies appear between the compressibility factors obtained by MD and the MSA, but it is shown that the origin of the discrepancies lies in the hard core part of the compressibility factor rather than in the MSA theory of liquids.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466973
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  • 6
    Electronic Resource
    Electronic Resource
    Orbital free ab initio molecular dynamics study of liquid Al near melting (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 2373-2376 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The orbital free ab initio molecular dynamics method is applied to study the static and dynamic structure of liquid Al near the triple point. The method uses a new kinetic energy functional, along with a local pseudopotential constructed within the same kinetic energy functional. The results obtained for the dynamic structure factor are compared with recent experimental data. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1389473
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  • 7
    Electronic Resource
    Electronic Resource
    Study of an approximate relation between the energy of an atom and the electronic potential at the nucleus (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 989-997 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper provides an analysis of the reasons for the approximate validity of the relation \documentclass{article}\pagestyle{empty}\begin{document}$ E = \frac{3}{7}NV(0) $\end{document}, between the total energy E of a neutral atom, the number N of electrons, and the electronic potential at the nucleus V(0). Using the density functional formalism we find that the right-hand side of the above equation also appears (and is the leading term) in density functional approximations more sophisticated than the Thomas-Fermi (TF) approximation (the above equation is exact in the TF approximation). Systematic improvements to the equation appear to be difficult because the main corrections come from those terms which are more difficult to handle in the density functional formalism. After this analysis we propose a kinetic energy functional for neutral atoms in the Hartree-Fock approximation. The first term of this new functional is a rescaled Thomas-Fermi term \documentclass{article}\pagestyle{empty}\begin{document}$$ T_0^\gamma = (1 + \gamma)\int {\frac{3}{{10}}(3\pi ^2){}^{2/3}\rho ^{5/3} d{\rm r}} $$\end{document}, where γ = -0.0063 for light atoms and γ = 0.0085 for the others. The second term is the first gradient correction due to Kirzhnits \documentclass{article}\pagestyle{empty}\begin{document}$$ T_2 = \frac{1}{{72}}\int {\frac{{(\nabla \rho)^2 }}{\rho }d{\rm r}} $$\end{document}.For lithium to krypton atoms, this new functional gives an average error of 0.22%.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220510
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