Prediction of transport diffusion coefficients of multicomponent mixtures in the liquid state

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A molecular simulation based methodology to predict transport diffusion coefficients of multicomponent liquid mixtures will be developed. This methodology should lead to accurate and trustworthy predictions of the Maxwell-Stefan diffusion coefficient, the thermodynamic factor and, hence, of the Fick diffusion coefficient. Ternary and quaternary liquid mixtures of real fluids, including hydrogen-bonding components, will be considered. Fick and Maxwell-Stefan transport diffusion coefficients will be predicted for a broad range of thermodynamic conditions and compared with the available experimental data. Classical predictive methods from the literature will be assessed on the basis of extended data sets. The anomalies in the proximity of the liquid-liquid binodal curve will also be investigated. Furthermore, a systematic study of Lennard-Jones based model systems will be performed. From the analysis, it is expected to obtain new insights into the relationships between the different diffusion coefficients, the thermodynamic conditions and the molecular interactions of liquid multicomponent mixtures.