Continuous heterogeneous synthesis of hexafluoroacetone and its machine learning-assisted optimization

IF 2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Flow Chemistry Pub Date : 2023-06-13 DOI:10.1007/s41981-023-00273-1

Tingting Qi, Guihua Luo, Haotian Xue, Feng Su, Jianli Chen, Weike Su, Ke-Jun Wu, An Su

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Abstract

Conventional batch synthesis of hexafluoroacetone (HFA), an important pharmaceutical intermediate, suffers from complex catalyst preparation, harsh reaction conditions (up to 200 °C), and low selectivity. In this study, we developed a continuous flow system that employs a micro packed-bed reactor (MPBR) filled with Lewis acid catalysts. After an initial screening of reaction conditions and catalysts in the batch reactor, a Bayesian Optimization model and the multi-objective optimization algorithm qNEHVI were used to find a compromise between conversion and energy efficiency for the reaction in the continuous flow system. After 14 rounds of experiments, BO found the best results with conversion of 98.6%, selectivity of 99.9%, and an energy cost of 0.121 kWh per kg of product at 25.1 °C, atmospheric pressure, and a GHSV of 931.5 h^− 1 reaction conditions. The study demonstrates that BO can be used as an efficient tool for multi-objective optimization of heterogeneous catalysis in continuous flow.

Graphical abstract

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六氟丙酮的连续非均相合成及其机器学习辅助优化

六氟丙酮(HFA)是一种重要的医药中间体，传统的间歇合成方法存在催化剂制备复杂、反应条件苛刻(高达200℃)和选择性低的问题。在这项研究中，我们开发了一个连续流系统，该系统采用了一个充满Lewis酸催化剂的微填充床反应器(MPBR)。在对间歇反应器中的反应条件和催化剂进行初步筛选后，采用贝叶斯优化模型和多目标优化算法qNEHVI，在连续流系统中寻找反应转化率和能量效率之间的折衷方案。经过14轮实验，BO发现在25.1℃、常压、GHSV为931.5 h−1的反应条件下，转化率为98.6%，选择性为99.9%，能量成本为0.121 kWh / kg。研究表明，BO可作为多相催化连续流多目标优化的有效工具。图形抽象

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来源期刊

Journal of Flow Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

6.40

自引率

3.70%

发文量

审稿时长

>12 weeks

期刊介绍： The main focus of the journal is flow chemistry in inorganic, organic, analytical and process chemistry in the academic research as well as in applied research and development in the pharmaceutical, agrochemical, fine-chemical, petro- chemical, fragrance industry.