Journal Article10.1021/J100072A026
Distinct diffusion coefficients in binary nonelectrolyte mixtures. Frames of reference
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TL;DR: In this article, the authors derived generalized transport coefficients from experimental data for the mass-, volume-, number-, and solvent-fixed frames of reference, and showed that the number-fixed frame is probably best suited for the comparison of the macroscopic properties of binary nonelectrolyte solutions.
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Abstract: Generalized transport coefficients are indispensable for the study of interactions between species of the same kind in binary solutions. Distinct diffusion coefficients are best suited for this purpose because of their finite limiting values and inherent symmetry. Equations are derived for the calculation of these coefficients from experimental data for the mass-, volume-, number-, and solvent-fixed frames of reference. Distinct diffusion coefficients in the 4 reference frames computed for 14 binary nonelectrolyte solutions show that the number-fixed frame is probably best suited for the comparison of the macroscopic properties of these solutions. A point of contention has been the frame of reference of the Friedman-Mills equation; surprisingly, the mass-fixed frame describes its D[sub ij][sup d] values closely. 19 refs., 12 figs., 4 tabs.
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Citations
Relations between the fractional Stokes-Einstein and Nernst-Einstein equations and velocity correlation coefficients in ionic liquids and molten salts.
TL;DR: Delta is not a measure of "ionicity": it is necessary to seek other independent evidence to determine whether ion pairing is present in a given ionic liquid or molten salt, and the use of "apparent" transport numbers derived from self-diffusion coefficients to describe charge transport in pure salts is argued to be unnecessary.
201
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TL;DR: In this paper, the structure and diffusion properties have been studied for ethanol/water mixtures at 298.15 K and atmospheric pressure by molecular dynamics (MD) simulation, which was performed using a relatively simple rigid site-site model for ethanol and the TIP4P model for water.
126
Diffusive transport properties in monovalent and divalent metal-ion halide melts: A computer simulation study
J. Trullàs,J. A. Padró +1 more
TL;DR: In this article, self-and cross-velocity correlation functions and related transport coefficients of molten salts are studied by molecular-dynamics simulation, focusing on dynamic cross correlations and their dependence on the Coulomb interactions as well as on the size and mass differences between anions and cations.
Self diffusion and binary Maxwell-Stefan diffusion in simple fluids with the Green-Kubo method
TL;DR: In this article, self diffusion coefficients and binary Maxwell-Stefan diffusion coefficients were determined by equilibrium molecular dynamics simulations with the Green-Kubo method, and the predictions of the self diffusion coefficient agree within 5% for gas state points and about 10% for liquid state points.
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Mutual diffusion in binary Ar-Kr mixtures and empirical diffusion models
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TL;DR: The net contribution of velocity cross correlations is found to be negligible, as is often assumed in deriving Darken's model, but the individual cross-correlation terms are substantial and negative---a finding contrary to common assumptions.
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