Aspects To Be Considered for the Development of a Correlation Algorithm for Condensed Phase Equilibrium Data of Ternary Systems

Abstract

The existing commercial software packages for equilibrium data correlation, or analogous tools included in chemical process simulators, have been widely used and their extensive capabilities are well-known. Nevertheless, and as far as LLE calculations are concerned, they have been designed for the simplest equilibrium behavior. For example, for ternary systems, only the correlation of type 1 and type 2 LLE data is possible. None of these applications allows for the correlation of type 0 LLE, type 3 LLLE, or type 4 LLSE systems, although these are interesting for many industrial purposes. To enable a possible extension of such software, a robust computation algorithm has been developed to correlate phase equilibrium data among condensed phases for all of these more complicated behaviors. Moreover, this algorithm includes some new strategies to avoid the main problems occurring through correlation procedures, which lead to convergence problems or inconsistent results. These strategies are explained in detail in the present work.

Should we trust all the published LLE correlation parameters in phase equilibria? Necessity of their assessment prior to publication

“…For miscible binary subsystems no common tangent line to the G M curve must exist, and for partially miscible ones one minor common tangent line must exist that corresponds with the calculated LLE tie-line, which could be close or far from the experimental one depending on the capacity of the G E model to represent the system. This inspectionM A N U S C R I P T A C C E P T E D ACCEPTED MANUSCRIPTcould be carried out by means of direct visualization or analytically obtaining the conditions for the model parameters values that reproduce totally miscible (L) or partially miscible (LL) behavior for binary systems, as proposed for the NRTL model in reference[12] where the mathematical function for this frontier was obtained. The type B inconsistencies are detected in a very simple way by the region in which the parameters are located.…”

Multiscale Exploration and Experimental Insights into Separating Neutral Heterocyclic Nitrogen Compounds Using [emim][NO3] as an Extractant

“…24,29,[55][56][57][58][59][60][61] The LLE measurements procedure and analysis are presented in detail in Part 2 in the Supporting Information. Furthermore, the NRTL model was used to regress the tie-line data that were determined, and the recognized Graphical User Interface (GUI-MATLAB) raised by Reyes-Labarta [62][63][64][65] was adopted to evaluate the experimental tie-line data.…”

Aqueous Two-Phase Systems: A Correlation Analysis

“…This issue has previously been studied. [16][17][18][19] So, in order to guarantee the miscibility of the binary water + alcohol subsystem, new restrictions must be defined. In a previous work 17 The i-j pair is totally miscible for ji < ji F and splits in LLE for ji > ji F .…”