Distinct Diffusion in Binary Mixtures Confined in Slit Graphite Pores

Kamala, C. R. ; Ayappa, K. G. ; Yashonath, S. (2004) Distinct Diffusion in Binary Mixtures Confined in Slit Graphite Pores Journal of Physical Chemistry B, 108 (14). pp. 4411-4421. ISSN 1520-6106

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp036291q

Related URL: http://dx.doi.org/10.1021/jp036291q


Distinct diffusion coefficients in the barycentric reference frame for equimolar binary mixtures confined in slit-shaped graphite pores have been evaluated using equilibrium molecular dynamics simulations. In all mixtures the ratio of the interaction energies and mass ratios are similar to those of a Xe-Ar mixture with δ 2211 varied between 1 and 1.4. When δ2211=1.0 both species adsorb in similar layers in the pore and the distinct diffusion is positive. As δ 22/δ 11 is increased, the distinct diffusion is found to become progressively more negative. This increasing associative tendency as δ 2211 is increased is predominantly due to the formation of distinct layers by individual species. In-plane pair correlation functions also reveal the increased association between unlike species with increasing δ 2211. The Xe-Ar mixture is observed to be associative, with negative values of the distinct diffusion when the fluid forms two layers in the pore. At smaller pore widths, where only a single layer is accommodated, the mixture is weakly dissociative. Simulations with a non-Lorentz-Berthelot mixture were carried out to illustrate the effect of the interaction between unlike species.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:55781
Deposited On:19 Aug 2011 05:52
Last Modified:19 Aug 2011 05:52

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