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  • 11
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 2034-2045 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations for polar Kihara fluids are reported for linear models of different lengths at several dipole and quadrupole values and at three different thermodynamic states. Two of these states are close to the vapor–liquid equilibrium curve and the third one is at the same density as the first and at the same temperature as the second. Self-correlation functions and translational and orientational times are calculated and analyzed. Transport properties, diffusion, thermal conductivity, and shear viscosity are also reported and discussed in terms of multipolar forces. Correlation terms are used to calculate band broadening in different kinds of molecular spectra. Finally, it is shown how it is possible to discriminate between two models of acetonitrile that fit equilibrium properties equally well by using dynamic properties. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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  • 12
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 4753-4767 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Transport properties of spherical and linear molecules modeled by the Kihara potential are studied by molecular dynamics simulations. Diffusion coefficients, shear viscosities, and thermal conductivities are calculated for a wide range of the fluid region and for several elongations. The corresponding individual and collective correlation functions are discussed along with angular velocity and reorientational correlation functions. Relaxation times and simple models relevant to orientational motion are also studied. The results obtained are discussed in a corresponding states framework, using previous Gibbs ensemble Monte Carlo data for the liquid–vapor equilibria of the models. In this way, the role of elongation can be studied. It is found that in most of the liquid region, the diffusion coefficient is weakly dependent on elongation. On the other hand, both viscosity and thermal conductivity are found to decrease with elongation. The dependence of transport coefficients on density and temperature is also discussed. On testing the Stokes–Einstein relation, it was observed that, unlike previous findings for hard spheres, stick boundary conditions perform just as good as slip boundary conditions for the Lennard-Jones fluid and the low-elongated Kihara fluid. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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