Liquid-Liquid Equilibrium Data Correlation: Predicting A Robust and Consistent Set of Initial NRTL Parameters (GUI: ParamIni_LL_NRTL)

Abstract

In the present work, the NRTL model has been analyzed to obtain a good representation of the different ternary liquid-liquid equilibria that this thermodynamic model can reproduce satisfactorily. To do that, the main characteristics of different possible binary subsystems, ternary binodal curves (location in the composition diagram, size, tie-lines orientation, and plait point location), and LLLE tie triangles have been evaluated. With more than two hundred systems studied, the different behaviors have been parametrized to create, as the main objective of the present work, a database and a graphical user interface associated (ParamIni_LL_NRTL, Labarta et al. 2022. RUA: http://hdl.handle.net/10045/130017). This resource (publicly available for teaching and research uses) allows, given a set of ternary experimental LLE data to obtain by comparison with the elements of the database, a consistent set of initial NRTL parameters (taui,j, alfai,j) to start the corresponding correlation data procedure with enough guarantees.