A model-based framework assisting the design of vapor-liquid equilibrium experimental plans

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: In this paper we propose a framework for Model-based Sequential Optimal Design of Experiments to assist experimenters involved in Vapor-Liquid equilibrium characterization studies to systematically construct thermodynamically consistent models. The approach uses an initial continuous optimal design obtained via semidefinite programming, and then iterates between two stages (i) model fitting using the information available; and (ii) identification of the next experiment, so that the information content in data is maximized. The procedure stops when the number of experiments reaches the maximum for the experimental program or the dissimilarity between the parameter estimates during two consecutive iterations is below a given threshold. This methodology is exemplified with the D-optimal design of isobaric experiments, for characterizing binary mixtures using the NRTL and UNIQUAC thermodynamic models for liquid phase. Significant reductions of the confidence regions for the parameters are achieved compared with experimental plans where the observations are uniformly distributed over the domain.

Keywords: sequential optimal design of experiments; vapor-liquid equilibrium; semidefinite programming; NRTL model; nonlinear programming (search for similar items in EconPapers)
JEL-codes: C1 (search for similar items in EconPapers)
Date: 2021-02-01
New Economics Papers: this item is included in nep-exp and nep-ore
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Published in Computers and Chemical Engineering, 1, February, 2021, 145. ISSN: 0098-1354

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