Extended process windows for self-optimisation in continuous flow

项目背景(查明问题及其对可持续性的重要性和相关性)采用更绿色的制造方法在减少化学品制造对温室气体排放的贡献方面发挥着关键作用。与此同时，化学和制药公司面临越来越大的压力，要求它们采用更可持续的制造方法，以实现英国到2050年实现净零排放的目标。随着对化学和生物制药靶标的需求从传统的“重磅炸弹药物”转向小规模生产各种化合物，有必要为现代制造开发新的可持续化学技术。这在一定程度上是因为将现有的反应从间歇反应转移到流程中，这提供了对能量和质量转移的更好控制，在集成多步骤过程方面具有更大的灵活性，并可以提供进入以前未探索的化学领域的途径。这一转变是由用于光化学、电化学和热转化的新反应堆的开发推动的。无论是单独还是结合，这些方法都是发展可持续化学工业的关键，能够为复杂的化学合成提供有效的途径。此外，流动系统还允许更安全地使用危险化学品和更苛刻的反应条件，如高压和温度。建议的解决方案和方法本项目寻求为流动中的热、光和电化学开发新的方法，以解决可持续性方面的挑战。这将通过开发和部署专门的反应器来实现，这些反应器可以在所谓的延长工艺窗口(EPW)内运行，并进行工艺强化，通过最大限度地提高反应动力学来大幅缩短反应时间，同时保持可接受的产品选择性。该项目的目的是：利用高温水和其他危害较小的溶剂在一系列工艺中连续流动的好处，并将它们的性能与传统有机溶剂进行比较。该化学将包括：单线态氧化学、光氧化还原催化、高温下的酸/碱催化、为强化和优化潜在工业兴趣的化学反应开发新的光化学工艺。探索用于有效反应监测的一系列分析技术，并将其中一种或多种技术与适当的反应模型相结合用于过程控制。利用基于机器学习的预测算法和过程分析技术(PAT)的综合优势，以更高效、更知情的方式进行化学反应。

Project background (identification of the problem and its importance and relevance to sustainability) The uptake of greener manufacturing methods plays a pivotal role in reducing the contributions of chemical manufacture towards greenhouse emissions. At the same time there is mounting pressure for chemical and pharmaceutical companies to adopt more sustainable manufacturing approaches to meet the UK's target of net-zero emissions by 2050. As the demand for chemical and biopharmaceutical targets shifts away from traditional "blockbuster drugs" and towards small-scale manufacture of a diverse range of compounds, there is a need to develop novel sustainable chemical technologies for modern manufacturing. This is being facilitated in part by the transfer of existing reactions from batch into flow which offers better control over energy and mass transfer, greater flexibility in integrating multi-step processes and can provide access into previously unexplored chemical territory. The shift has been driven by the development of new reactors for photochemical, electrochemical, and thermal transformations. Individually and combined, these approaches are key in the development of a sustainable chemistry industry with the ability to offer efficient routes for complex chemical synthesis. Furthermore, flow systems also permit the safer use of hazardous chemicals and harsher reaction conditions such as high pressure and temperature. Proposed solution and methodology This project seeks to develop new approaches for thermal, photo- and electro- chemistry in flow to solve challenges within sustainability. This will be achieved through the development and deployment of specialist reactors which can operate within so-called extended process windows (EPWs) with process intensification to reap dramatic reductions in reaction time by maximising reaction kinetics, whilst maintaining acceptable product selectivity. This Project aims to: Exploit the benefits of high temperature water and other less hazardous solvents in continuous flow across a range of processes and to compare their performance with traditional organic solvents. The chemistry will include: Singlet oxygen chemistry Photoredox catalysis Acid/base catalysis at high temperatures Develop new photochemical processes for the intensification and optimisation of chemical reactions of potential industrial interest. Explore a range of analytical techniques for effective reaction monitoring and to use one or more of these techniques in combination with appropriate reaction models for process control. Leverage the combined benefits of machine learning-based predictive algorithms and process analytical technology (PAT) to conduct chemical reactions in an efficient, more informed manner.