Optimal design of experiments for liquid–liquid equilibria characterization via semidefinite programming

Belmiro P.M. Duarte, Anthony C. Atkinson, Jose F.O Granjo and Nuno M.C Oliveira

LSE Research Online Documents on Economics from London School of Economics and Political Science, LSE Library

Abstract: 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.

Keywords: optimal design of experiments; approximate designs; semidefinite programming; liquid–liquid equilibria; ternary systems (search for similar items in EconPapers)
JEL-codes: C1 (search for similar items in EconPapers)
Pages: 19 pages
Date: 2019-11-08
New Economics Papers: this item is included in nep-exp and nep-ore
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (1)

Published in Processes, 8, November, 2019, 7(11). ISSN: 2227-9717

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Persistent link: https://EconPapers.repec.org/RePEc:ehl:lserod:102500

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