A model-based framework assisting the design of vapor-liquid equilibrium experimental plans
| Autor: | Nuno M.C. Oliveira, Belmiro P.M. Duarte, José F.O. Granjo, Anthony C. Atkinson |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Semidefinite programming
Optimal design UNIQUAC Computer science 020209 energy General Chemical Engineering Binary number TA Engineering (General). Civil engineering (General) 02 engineering and technology Computer Science Applications Domain (software engineering) 020401 chemical engineering 0202 electrical engineering electronic engineering information engineering Non-random two-liquid model Applied mathematics Vapor–liquid equilibrium Isobaric process HA Statistics QA Mathematics 0204 chemical engineering |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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