Prediction of diffusion coefficients

Hayduk, W. and Laudie, H. Prediction of diffusion coefficients for nonelectrolytes in dilute aqueous solution, Am. Inst. Chem. Eng., 20(3) 611-615, 1974. 

Hayduk, W., and H. Laudie, Prediction of diffusion coefficients for non-electrolytes in dilute aqueous solutions , AlChE J., 20,611-615 (1974). 

Fig. 8.8 Free volume theory prediction of mutual binary diffusion coefficient for the toluene-PS system based on parameters (19). [Reproduced by permission from J. L. Duda, J. S. Vrentas, S. T. Ju and H. T. Liu, Prediction of Diffusion Coefficients, A.I.Ch.E J., 28, 279 (1982).]...

From the point of view of earlier discussions, namely the true prediction of diffusion coefficients for volatile and nonvolatile organic penetrants in glassy polymers, the diffusion equations derived in the framework of the DST have only a limited usefulness. That means that, because the parameters of the DST models are not directly related to first principles , the equations can be used with success to correlate experimental results, but not to truly predict diffusion coefficients. 

Prediction of diffusion coefficients in gases, liquids, amorphous solids and plastic materials using an uniform model... 

From a detailed analysis of molecular motion in dilute gases a much better prediction of diffusion coefficients results with the Chapman-Enskog equation. This equation, which describes a mixture of two solutes A and B (binary gas system) is ... 

In general, diffusion coefficients in gases can be often be predicted accurately. Predictions of diffusion coefficients in liquids are also possible using the Stokes-Einstein equation or its empirical parallels. On the contrary in solids and polymers, models allow coefficients to be correlated but predictions are rarely possible. 

Diffusion coefficients are required to interpret all the data, but measured values are not available in most cases. The method of Wilke and Chang [33] represents the widely accepted standard for prediction of diffusion coefficients ... 

The objective was to develop a mathematical model allowing the prediction of diffusion coefficients for different solutes in various solvents, based... 

Duda JL, Vrentas JS, Ju ST and Liu HT, "Prediction of Diffusion Coefficients for Polymer-Solvent Systems", AIChE J 26 (1982) 279. 

Example 6.10 Prediction of diffusion coefficients of macromolecules Predict the diffusivity of human semm albumin at 293 K in water as a dilute solution and compare with the experimental data in Table 6.4. 

The PERVAP simulator (tubular module) was developed by Alvarez (2005), using FORTRAN language (Compaq Visual Fortran Professional Edition 6.6.a). The mathematical model applied is based on the solution-diffusion mechanism. Activity coefficients of the components in the feed phase (jj) were determined using the UNIFAC method (Magnussen et al, 1981). The prediction of diffusion coefficient (Z) ) was carried out using the free-volume theory. 

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