In this work, we demonstrate the improvements provided by including association in modeling by using literature values for the association constants and regressing NRTL parameters. The simultaneous modeling of excess enthalpy and fluid phase equilibria is improved significantly.
Bala, A. M.; Liu, R.; Peereboom, L.; Lira, C. T. Applications of an Association Activity Coefficient Model, NRTL-PA, to Alcohol-Containing Mixtures. Ind. Eng. Chem. Res. 2022, 61 (42), 15603–15619, (2022). https://doi.org/10.1021/acs.iecr.2c01415.