Autonomous polymer synthesis delivered by multi-objective closed-loop optimisation
Autonomous polymer synthesis delivered by multi-objective closed-loop optimisation
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DOI：
10.1039/d2py00040g
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发表时间：
2022-02-18
影响因子：
4.6
通讯作者：
Warren, Nicholas J.
中科院分区：
文献类型：
--
作者：
Knox, Stephen T.;Parkinson, Sam J.;Warren, Nicholas J.
人工智能和机器学习在聚合物发现中的应用为满足下一代高性能和可持续聚合物材料的迫切需求提供了机会。在这里，这些技术被用在计算控制的流动反应器中，从而能够自我优化一系列 RAFT 聚合配方。这使得能够自主识别最佳反应条件，以提供目标聚合物特性——这是聚合物合成中多个目标的闭环（即无用户）优化的首次演示。合成平台包括计算机控制的流动反应器、在线台式核磁共振和在线凝胶渗透色谱（GPC）。使用 Thompson 采样高效多目标优化 (TSEMO) 算法对叔丁基丙烯酰胺 ((BuAm)-Bu-t)、丙烯酸正丁酯 (BuA) 和甲基丙烯酸甲酯 (MMA) 的 RAFT 聚合进行优化，该算法探索了摩尔质量分散度 (D) 和单体转化率之间的权衡，无需用户交互。加压计算机控制的流动反应器允许在通常“禁止”的条件下进行聚合——无需脱气且温度高于溶剂的正常沸点。自主实验包括比较五种不同的 RAFT 试剂用于 (BuAm)-Bu-t 聚合的效果，研究使用 BuA 抑制聚合的效果以及强化原本缓慢的 MMA 聚合。
Application of artificial intelligence and machine learning for polymer discovery offers an opportunity to meet the drastic need for the next generation high performing and sustainable polymer materials. Here, these technologies were employed within a computationally controlled flow reactor which enabled self-optimisation of a range of RAFT polymerisation formulations. This allowed for autonomous identification of optimum reaction conditions to afford targeted polymer properties - the first demonstration of closed loop (i.e. user-free) optimisation for multiple objectives in polymer synthesis. The synthesis platform comprised a computer-controlled flow reactor, online benchtop NMR and inline gel permeation chromatography (GPC). The RAFT polymerisation of tert-butyl acrylamide ((BuAm)-Bu-t), n-butyl acrylate (BuA) and methyl methacrylate (MMA) were optimised using the Thompson sampling efficient multi-objective optimisation (TSEMO) algorithm which explored the trade-off between molar mass dispersity (D) and monomer conversion without user interaction. The pressurised computer-controlled flow reactor allowed for polymerisation in normally "forbidden" conditions - without degassing and at temperatures higher than the normal boiling point of the solvent. Autonomous experimentation included comparison of five different RAFT agents for the polymerisation of (BuAm)-Bu-t, an investigation into the effects of polymerisation inhibition using BuA and intensification of the otherwise slow MMA polymerisation.