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
Permalink
