Simplified Approach to the Parameterization of the NRTL Model for Partially Miscible Binary Systems: Trr LLE Methodology

A new approach to parameterizing the NRTL model for binary liquid-liquid equilibria (LLE) is presented. It allows for the incorporation of a priori knowledge into the parameterization procedure rather than using the black box approach often employed. The method first converts the compositional Txx data to a set of unique binary interaction parameters, T tau tau data. Thereafter, the second step improves the parameterization of frequently used temperature-dependent parameters (TDPs) by reducing the traditional nonlinear regression problem to simpler linear regression. This method is less susceptible to poor initial guesses, finding local minima, and significantly reduces computational requirements, with comparable/improved performance to pub-lished parameters. A total of 29 binary systems, including upper and/or lower critical solution temperatures, were evaluated using the approach to provide generalized recommendations and understanding of the TDP requirements for each system type. Inclusion of such information and use of the approach will significantly simplify multicomponent LLE model parameterization.

Automated summary

A new approach for parameterizing the NRTL model for binary liquid-liquid equilibria is introduced, which incorporates a priori knowledge into the parameterization process instead of using the usual black box approach. The method converts compositional Txx data to a set of unique binary interaction parameters, T tau tau data, and improves the parameterization of temperature-dependent parameters (TDPs) by reducing the nonlinear regression problem to a simpler linear regression. This method is less sensitive to poor initial guesses, avoids finding local minima, and significantly reduces computational requirements, while providing comparable/improved performance to published parameters. The inclusion of such information and the use of this approach will greatly simplify the parameterization of multicomponent LLE models.