TY - JOUR
T1 - Reliable Correlation for Liquid-Liquid Equilibria Outside the Critical Region
AU - Ruszczynski, Lukasz
AU - Zubov, Alexandr
AU - O’Connell, John P.
AU - Abildskov, Jens
PY - 2017
Y1 - 2017
N2 - A simple model for binary liquid–liquid equilibrium data correlation is explored. The model describes liquid–liquid equilibrium in terms of Henry’s law and unsymmetrically normalized activity coefficients in each phase. A procedure for parameter estimation including an approach to initial guesses, uncertainty analysis of regression results, obtained parameters, and predicted mole fractions has been formulated. The procedure is applied to three cases: hydrocarbons + water, ionic liquids + water, and nitroethane + hydrocarbons. The model has four parameters in the most basic formulation. Depending upon the available data, this number can be extended in a systematic fashion. We compare results of correlation to results obtained with a four-parameter nonrandom two-liquid (NRTL) equation and COSMO-SAC. In general, the new model does nearly as well as NRTL. Advantages of the presented model are a simple form and a parameter set that can be extended in a systematic fashion with an interpretation in terms of thermodynamic properties. The model may be developed further for validation of experimental data.
AB - A simple model for binary liquid–liquid equilibrium data correlation is explored. The model describes liquid–liquid equilibrium in terms of Henry’s law and unsymmetrically normalized activity coefficients in each phase. A procedure for parameter estimation including an approach to initial guesses, uncertainty analysis of regression results, obtained parameters, and predicted mole fractions has been formulated. The procedure is applied to three cases: hydrocarbons + water, ionic liquids + water, and nitroethane + hydrocarbons. The model has four parameters in the most basic formulation. Depending upon the available data, this number can be extended in a systematic fashion. We compare results of correlation to results obtained with a four-parameter nonrandom two-liquid (NRTL) equation and COSMO-SAC. In general, the new model does nearly as well as NRTL. Advantages of the presented model are a simple form and a parameter set that can be extended in a systematic fashion with an interpretation in terms of thermodynamic properties. The model may be developed further for validation of experimental data.
U2 - 10.1021/acs.jced.7b00164
DO - 10.1021/acs.jced.7b00164
M3 - Journal article
VL - 62
SP - 2842
EP - 2854
JO - Journal of Chemical & Engineering Data
JF - Journal of Chemical & Engineering Data
SN - 0021-9568
IS - 9
ER -