Estimation of parameters for ternary liquid-liquid equilibria of 2-ethyl-1-hexanol and water with butanol, acetic acid, and ethanol using UNIQUAC

The main objective of this research study is to model the equilibria in the separation of butanol using the extractant 2-ethyl-1-hexanol (2E1H). Binary parameters were fitted using MATLAB's default genetic algorithm function and a solver for nonlinear curve-fitting ('lsqcurvefit'). The products assessed in the ternary equilibria were ethanol, butanol, acetone, and acetic acid and were simulated using UNIQUAC. The root mean square deviation (RMSD) of the prediction for these ternary liquid-liquid equilibria was 1.4, which is 4.7 times lower than that achieved by using Aspen Plus V10® parameters, a top commercial software for simulating industrial chemical processes. It is recommended to use the maximum possible amount of experimental data of liquid-liquid equilibria to achieve simulations with the lowest error possible. It is not recommended to use Aspen Plus V10® parameters for butanol extractions using 2E1H. © 2020 Centro de Informacion Tecnologica. All rights reserved.