Fick and Maxwell-Stefan Diffusion Coefficients in the Ternary Liquid Mixture of Acetone-Methanol-Chloroform

Fick diffusion coefficients are calculated by means of molecular simulation for liquid mixtures containing acetone, methanol, and chloroform at 1 atm and 298 K for different compositions. For this means, Maxwell-Stefan (MS) diffusion coefficients were calculated using physical properties of the components and thermodynamic factors, Γ, using three different models of Wilson, NRTL, and UNIQUAC. Because of the lack of experimental data for Fick diffusivities for ternary system, the validity of the model was tested by comparing Fick diffusivities obtained for binary subsystems with experimental data for acetone-chloroform system. The results were in good agreement. So the Fick coefficients, Maxwell-Stefan diffusion coefficient, and the thermodynamic factors were predicted for the ternary mixture as well as its binary subsystems by molecular simulation in a consistent manner. The presented ternary diffusion data should facilitate the development of aggregated predictive models for diffusion coefficients of polar and hydrogen-bonding systems and allows for an efficient and consistent prediction of multicomponent Fick diffusion coefficients from molecular models.