Optimal Experimental Design for the Characterization of Liquid–Liquid Equilibria

Dechambre, Dominique; Wolff, Ludger; Pauls, Christoph; Bardow, André

doi:10.1021/ie5035573

Cited by 15 publications

(7 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Some authors are moving exactly in this direction, e.g., Dechambre et al. recently presented a new method for designing experiments to improve the parameter estimation for the non‐random two‐liquid model (NRTL) and universal quasichemical (UNIQUAC) models used in liquid‐liquid equilibria (LLE) predictions. An increase in such efforts could potentially reduce the number of experiments while increasing the quality of the information obtained.…”

Section: Current Challenges In Separation Processesmentioning

confidence: 99%

Hybrid Semi‐parametric Modeling in Separation Processes: A Review

McBride

Medina

Sundmacher

2020

Chemie Ingenieur Technik

View full text Add to dashboard Cite

This is an open access article under the terms of the Creative Commons Attribution-NonCommercial License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes. Separations of mixtures play a critical role in chemical industries. Over the last century, the knowledge in the area of chemical thermodynamics and modeling of separation processes has been substantially expanded. Since the models are still not completely accurate, hybrid models can be used as an alternative that allows to retain existing knowledge and augment it using data. This paper explores some of the weaknesses in the current knowledge in separations design, simulation, optimization, and operation, and presents many examples where data-driven and hybrid models have been used to facilitate these tasks.

show abstract

Section: Current Challenges In Separation Processesmentioning

confidence: 99%

Hybrid Semi‐parametric Modeling in Separation Processes: A Review

McBride

Medina

Sundmacher

2020

Chemie Ingenieur Technik

View full text Add to dashboard Cite

show abstract

“…It is a matter of surprise that M-bODE is not reported for generating experimental plans for LLE characterization. The exception is the work of Dechambre et al [4], who proposed a strategy combining the discretization of the initial mixture space with an algorithm similar those of the classic exchange methods [5][6][7].…”

Section: Motivationmentioning

confidence: 99%

Optimal Design of Experiments for Liquid–Liquid Equilibria Characterization via Semidefinite Programming

et al. 2019

View full text Add to dashboard Cite

Liquid–liquid equilibria (LLE) characterization is a task requiring considerable work and appreciable financial resources. Notable savings in time and effort can be achieved when the experimental plans use the methods of the optimal design of experiments that maximize the information obtained. To achieve this goal, a systematic optimization formulation based on Semidefinite Programming is proposed for finding optimal experimental designs for LLE studies carried out at constant pressure and temperature. The non-random two-liquid (NRTL) model is employed to represent species equilibria in both phases. This model, combined with mass balance relationships, provides a means of computing the sensitivities of the measurements to the parameters. To design the experiment, these sensitivities are calculated for a grid of candidate experiments in which initial mixture compositions are varied. The optimal design is found by maximizing criteria based on the Fisher Information Matrix (FIM). Three optimality criteria (D-, A- and E-optimal) are exemplified. The approach is demonstrated for two ternary systems where different sets of parameters are to be estimated.

show abstract

“…Recent applications include systems with continuous measurement [41], online redesign of experiments considering the amount of information gathered previously and the model inaccuracy [40], the design of robust experiments taking into account the uncertainty of the model and violation of the constraints [68] and an application to a real case study where local identifiability is simultaneously monitored and used to transform the problem into a well-conditioned equivalent form [9]. All these references focus on dynamic experiments; the literature on M-bODE of static experiments applied to thermodynamic models is, from our knowledge, limited to Dechambre et al [25] where they use a Wynn-Fedorov algorithm to prescribe optimal experimental for Liquid-Liquid Equilibrium characterization considering the Non-Random Two-Liquid (NRTL) and the Universal Quasichemical (UNIQUAC) and Duarte et al [30] where Semidefinite Programming is used.…”

Section: Introductionmentioning

confidence: 99%