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Development and implementation of systematic model-development strategy using model-based experimental design

Abstract : Adequate and accurate models describing quantitatively the syntheses of fine and pharmaceutical chemicals are essential to optimize the performances of chemical processes. However, it is difficult, time consuming and experimentally expensive to develop such models. Appropriate, efficient and systematic strategies for model development are therefore required. In this context, the aims of this work consist in methodological development, numerical implementation and experimental validation of a systematic model-development strategy. In the first stage of this work, a methodologically systematic model-development strategy, consisting of initial data acquisition, model development, model identification, model validation and model refining modules, is developed. In the initial data acquisition module, preliminary experiments are designed and performed to provide the basic information for the initial model development. Module development module is composed of three steps: model structure development, model structure analysis and model parameter development. Model structure development is based on the reaction network proposed within the reaction supernetwork containing all feasible chemical reactions and mass transfers. For model identification, validation and refining, the model-based experimental design is performed by taking into consideration several reactors, which enlarges the explored experimental windows. In the second stage of this work, in order to facilitate the application of the strategy, a software, integrating model parameter estimation, model evaluation, model-based experimental design for model refining and performance optimization, is developed using MATLAB R2014a. The initial version of the software is suitable for the liquid-phase reaction systems, 4 ideal reactors are taken into consideration: batch stirred-tank reactor, semi-batch stirred-tank reactor, continuous stirred-tank reactor and continuous tubular reactor. In the third stage of this work, the feasibilities and generalities of the developed strategy and strategy-based software are demonstrated with two experimental case studies, relating to the valorization of sunflower oil, namely, NaOH-catalyzed ethanolysis of sunflower oil and epoxidation of sunflower oil by performic acid generated in situ.
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Submitted on : Wednesday, November 25, 2020 - 9:25:44 AM
Last modification on : Wednesday, November 3, 2021 - 7:09:24 AM
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  • HAL Id : tel-03022942, version 1



Zhengkun Jiang. Development and implementation of systematic model-development strategy using model-based experimental design. Chemical and Process Engineering. Université de Lorraine, 2019. English. ⟨NNT : 2019LORR0349⟩. ⟨tel-03022942⟩



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