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

- Article in a journal -
 

Area
Chemistry

Author(s)
Belmiro P. M. Duarte , Anthony C. Atkinson , Josť F. O. Granjo , Nuno M. C. Oliveira

Published in
Computers & Chemical Engineering

Year
2021

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.

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BibTeX
@ARTICLE{
         Duarte2021Amb,
       author = "Belmiro P.M. Duarte and Anthony C. Atkinson and Jos{\'{e}} F.O. Granjo and
         Nuno M.C. Oliveira",
       title = "A model-based framework assisting the design of vapor-liquid equilibrium experimental
         plans",
       journal = "Computers \& Chemical Engineering",
       pages = "107168",
       issn = "0098-1354",
       doi = "10.1016/j.compchemeng.2020.107168",
       url = "https://doi.org/10.1016/j.compchemeng.2020.107168",
       keywords = "Sequential optimal design of experiments, Vapor-liquid equilibrium, Semidefinite
         programming, NRTL Model, Nonlinear programming",
       autodiff = "yes",
       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.",
       volume = "145",
       year = "2021",
       ad_area = "Chemistry",
       ad_tools = "ADiMat"
}


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