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  • 1
    Electronic Resource
    Electronic Resource
    The mutual diffusion constant of binary, isotopic hard-sphere mixtures: Molecular dynamics calculations using the Green–Kubo and steady-state methods (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 3418-3431 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The mutual diffusion constant of a binary mixture of equal diameter hard spheres is estimated using the method of molecular dynamics. The mixture considered is equimolar, with a species mass ratio of ten to one in a volume that is three times the close-packed volume. Two molecular dynamics methods are used: the standard Green–Kubo technique based on the evaluation of equilibrium velocity correlation functions, and a nonequilibrium method that generates a steady diffusive flow along a composition gradient by imposing special boundary conditions on two opposing faces of the cubic volume. We find that both methods yield, within about 3%, the same value of the diffusion coefficient.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450225
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular Dynamics and Monte Carlo Calculations in Statistical Mechanics (1976)
    Palo Alto, Calif. : Annual Reviews
    Annual Review of Physical Chemistry 27 (1976), S. 319-348 
    Details
    ISSN: 0066-426X
    Source: Annual Reviews Electronic Back Volume Collection 1932-2001ff
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1146/annurev.pc.27.100176.001535
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Note on the fractal dimension of hard sphere trajectories (1986)
    Springer
    Journal of statistical physics 43 (1986), S. 343-347 
    Details
    ISSN: 1572-9613
    Keywords: Brownian motion ; self-diffusion ; hard spheres ; molecular dynamics ; Monte Carlo ; fractal dimension
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Using Monte Carlo molecular dynamics, a new, careful study is made of the approach of the trajectory of a typical particle in a hard sphere fluid to that of a Brownian particle, discussed before by Powles and Quirke and Rapaport. The apparent fractal dimension of the trajectory, as a function of reduced length scale,Δ(η), characterizes the transition from mechanical to Brownian motion and differs markedly from 2 in all present computer simulations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01010586
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Calculation of the mutual diffusion coefficient by equilibrium and nonequilibrium molecular dynamics (1986)
    Springer
    International journal of thermophysics 7 (1986), S. 305-317 
    Details
    ISSN: 1572-9567
    Keywords: hard spheres ; mixtures ; molecular dynamics ; Monte Carlo ; mutual diffusion ; time-correlation functions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A nonequilibrium molecular dynamics method for the calculation of the mutual diffusion coefficient for a mixture of hard spheres is described. The method is applied to a 50-50 mixture of equidiameter particles having a mass ratio of 0.1 for the two species, at a volume of three times close-packing. By extrapolating the results to the limit of vanishing concentration gradient and infinite system size, we obtain a value in statistical agreement with the result obtained using a Green-Kubo molecular dynamics procedure, which is also described. The non-equilibrium calculation yields a mutual diffusion coefficient which decreases slightly with increasing concentration gradient. The Green-Kubo timecorrelation function for mutual diffusion displays a slow decay with time, qualitatively similar to the long-time tail which has been predicted by the hydrodynamic theory of Pomeau.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00500157
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    Paper (German National Licenses)
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