SAFT-VR Mie: Application to Phase Equilibria of Alcohols in Mixtures with n‑Alkanes and Water

• Published in: Industrial & engineering chemistry research Vol. 57; no. 29; pp. 9693 - 9706
• Main Authors: Cripwell, Jamie T, Smith, Sonja A. M, Schwarz, Cara E, Burger, Andries J
• Format: Journal Article
• Language: English
• Published: American Chemical Society 25-07-2018
• ISSN: 0888-5885; 1520-5045
• DOI: 10.1021/acs.iecr.8b01042

This work expands the scope of the SAFT-VR Mie framework by considering its application and that of its polar variant (SAFT-VR Mie-GV) to real phase behavior in alcohol/n-alkane and alcohol/water systems. This requires supplementing existing parameters for alcohols with parameter sets for all primary and secondary alcohols in the C1–C5 range. Parameter degeneracy is overcome using a novel variation of the discretized regression approach, by considering the average absolute deviations (AADs) for the mixture VLE resulting from each regressed parameter set in the discretized εAB /k–n p space. The resulting parameter sets exhibit excellent predictions for the alcohol/n-alkane and alcohol/water systems. The comparable results of the polar and nonpolar variants suggest that an explicit polar term is not necessary to describe the phase behavior of alcohols in the considered mixtures. The choice of association scheme is more significant, with the 2C scheme yielding excellent predictions for alcohols in mixtures with both alkanes and water.