Print: | ISSN 0256-1115 |
Online: | ISSN 1975-7220 |
Korean Journal of Chemical Engineering,
Vol.25, No.2, 345-353, 2008 Improved algorithm for calculation of binary liquid-liquid equilibrium compositions with NRTL model based on equal area rule
Typical methods for calculation of binary liquid-liquid equilibrium compositions such as surfactant systems need proper initial guesses and/or checking the sign of the second derivative of molar Gibbs energy change of mixing, ΔG. Eubank and Hall [1] have shown the equal area rule (EAR) applies to the composition derivative of the Gibbs energy of a binary system at fixed pressure and temperature. Methods based on EAR do not need to check the sign of the second derivative of ΔG because EAR is a necessary and sufficient condition for phase equilibrium. However, the algorithm proposed by Eubank and Hall needs a reasonable initial guess. Furthermore, it is not easy to apply the algorithm to activity coefficient models such as Non-Random Two Liquid (NRTL) because the first and second derivatives of ΔG as a function of composition have various shapes for some sets of NRTL parameters. In this work, we have developed an improved algorithm for calculation of binary liquid-liquid equilibrium compositions based on EAR considering the various shapes of NRTL model. This algorithm needs neither any initial guess nor checking the sign of the second derivative of ΔG.
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