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Calculation of the mutual diffusion coefficient by equilibrium and nonequilibrium molecular dynamics (1986)

Erpenbeck, J. J. ; Kincaid, J. M.

Springer

International journal of thermophysics 7 (1986), S. 305-317

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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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Critical point measurements on nearly polydisperse fluids (1984)

Morrison, G. ; Kincaid, J. M.

Hoboken, NJ : Wiley-Blackwell

AIChE Journal 30 (1984), S. 257-262

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ISSN: 0001-1541

Keywords: Chemistry ; Chemical Engineering

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology

Notes: The critical temperatures, pressures and volumes of several mixtures containing CO2, C2H6, C3H8, and C4H10 have been measured using a heavy walled, variable volume, cylindrical glass vessel. In each mixturre the relative proportions of the three hydrocarbon solutes to one another were changed; total solute mole fraction never exceeded 0.1. A detailed study of the mixture CO2 + C3H8 shows that the critical temperature exhibits a minimum at a C3H8 mole fraction of 0.0265. Our mixture data are analyzed using a polydisperse model of dilute solutions.

Additional Material: 4 Ill.