Closed loop optimisation for sustainable chemical manufacture

拟议研究的总体目标是使新的、灵活的、更具成本效益和可持续的化学制造工艺的开发和操作成为可能。可持续化学品生产的未来是灵活、模块化和集约化的过程。新的自动化反应工具和硬件正在变得无处不在，但它们的使用方式和处理大量实验数据的方法的优化仍然主要是手动过程，并且通常只在长时间的生产运行中进行。一个关键的缺失部分是用于开发和运行优化化学品制造过程的快速自动化闭环方法。该提案将通过开发一种自动化实验系统来缩小这一差距，该系统将反应执行的自动化硬件、反应成分数据采集和分析方法、未来实验的智能选择以及过程模型的实时开发结合在一起。这个主题的多学科挑战需要在各个领域进行研究，包括化学、统计学、工程学、化学计量学和计算机科学。每一个单独的研究问题都是新颖的和实质性的挑战；它们的融合将允许自动优化反应化学的各种应用和各种不同的规模。这样的系统将成为学术和工业化学的关键工具，通过优化工艺使少量材料的常规制造成为可能，并提高各种规模工艺的效率。因此，它具有实现可持续和绿色化学的新方法的潜力。

The overall aim of the proposed research is to enable the development and operation of new, agile, more cost-effective and sustainable chemical manufacturing processes. The future of sustainable chemicals manufacturing is in flexible, modular and intensive processes. New automated reaction tools and hardware are becoming ubiquitous but optimisation of how they are used and the methods of dealing with the larger amounts of experimental data available are still largely manual processes, and generally only carried out for long duration production runs. A crucial missing component is a fast automated closed-loop methodology for development and running of optimised chemicals manufacturing processes. This proposal will close this gap by developing an automated system for experimentation that brings together automated hardware for reaction execution, methods for reaction composition data acquisition and analysis, the intelligent selection of future experiments, and the development of process models in real-time. The multi-disciplinary challenge of this topic requires research in a variety of fields, including chemistry, statistics, engineering, chemometrics and computer science. Each of the individual research questions are novel and substantial challenges in their own right; their fusion will allow the automatic optimisation of reaction chemistry for a variety of applications and on a variety of different scales. Such a system would become a key tool in both academic and industrial chemistry, making feasible the routine manufacture of even small amounts of material via optimised processes, and increasing the efficiency of processes on all scales. Hence, it has the potential to enable new ways of working towards sustainable and green chemistry.