Multi-Scale Reaction Modelling: A Route to a Sustainable Future?

化学工业和制药业向更绿色和更可持续的制造方法的转变正在导致更多地实施流程流程。这些流动工艺允许更灵活和连续地生产更多样化的化学目标。新型流动反应器的发展使光化学和电化学能得到更广泛的应用，为复杂的化学合成提供了更多能源和原子效率更高的途径。模块化流动系统允许更安全地使用危险化学品和更苛刻的条件，因此大大扩大了工艺窗口。当与PAT相结合进行持续监测时，反应自动化和自我优化的机会很大。当与计算模型相结合时，这种持续监测将允许更有效地利用所获得的数据，从而迅速实现最佳运行条件。制造公司越来越多地使用创建化学系统的计算模型来预测他们的过程是如何运行的。以前，建模主要用于工业规模，然而，由于转向较小规模的过程，有必要了解千级和实验室规模的反应堆的特性。GPROMS等建模程序是专门为模拟化学品生产过程而设计的。虽然gPROMS对全过程有很好的预测，但对小规模实验室反应堆的预测有限。计算流体动力学(CFD)在航空航天和汽车工业中被广泛用于可视化流体流动，最近这一技术也被应用于制造过程中可视化反应器内的流动。了解反应器内的流体流动，结合反应动力学，对于估计扩大生产过程所需的变化是至关重要的。这种扩大规模的预测和快速确定最佳工艺参数的能力将通过确保最大限度地减少试剂和能源的浪费来极大地提高可持续性和效率。该项目的目标是为特定的化学产品创建量身定制的模型，以促进流动反应系统的放大。这将使用CFD来优化反应堆设计，并使用gPROMS来优化操作条件。这两种方法的结合将允许快速、轻松地优化从实验室到工业规模的多步骤过程。其起点将是最近在诺丁汉开发的电涡流反应堆的放大，该反应堆使用静态外筒内的旋转圆柱体，在两个圆柱体之间的间隙内产生泰勒-库埃特旋涡。该反应器已成功地用于N-甲酰基吡咯烷的多摩尔/天甲氧基化反应。第一步是将其产量从每天0.5公斤扩大到每天20公斤左右。这将通过CFD建模来解决，以使反应堆设计适应这种更大规模的生产，特别是调查将产生的大量氢气的影响。在确定最优反应堆设计后，将使用gPROMS在涉及电涡流的套管式反应堆系统中建立最佳运行条件。然后，这可以扩展到优化用于复合特定反应的其他涡流反应器设计。

A shift towards greener and more sustainable manufacturing methods by chemical and pharmaceutical industries is leading to increased implementation of flow processes. These flow processes allow for more flexible and continuous production of a more diverse range of chemical targets. The development of new flow reactors has allowed photo- and electrochemistry to be more widely accessible, allowing for more energy and atom efficient routes for complex chemical syntheses. Modular flow systems allow for the safer use of hazardous chemicals and harsher conditions so greatly expand the process window. When combined with PAT for continuous monitoring there is great opportunity for reaction automation and self-optimisation. When combined with computational modelling, this continuous monitoring will allow for more effective use of the acquired data leading to rapid realization of optimal operating conditions. Creating computational models of chemical systems is increasingly being used by manufacturing companies to make predictions on how their process is operating. Previously, modelling has mainly been used on an industrial scale, however, due to the shift towards smaller scale processes it is necessary to understand the characteristics of reactors on the kilo- and lab scales. Modelling programmes such as gPROMS are purpose built to model chemical production processes. Whilst gPROMS gives good predictions on full processes it has limited predictions down to small scale laboratory reactors. Computational Fluid Dynamics (CFD) has widely been used in the aerospace and automotive industries to visualise fluid flow, recently this has also been applied to manufacturing processes visualising flow within reactors. Understanding the fluid flow within reactors, combined with reaction kinetics, is essential for estimating changes required in the scale up of production processes. The prediction of this scale-up and the ability to quickly establish the optimal process parameters will vastly improve the sustainability and efficiency by ensuring minimal waste in both reagents and energy. The goal of this project is to create tailored models to specific chemical products to facilitate the scale-up of flow reaction systems. This will be done using CFD to optimise reactor design and gPROMS to optimise for operating conditions. The combination of these two methods will allow for quick and easy optimisation of multi-step processes from laboratory to industrial scale. The starting point will be the scale-up of the electro-vortex reactor recently developed at Nottingham, which uses a rotating cylinder inside a static outer cylinder to create Taylor-Couette vortices within the gap between the two cylinders. These vortices de-couple the mixing of reactants from residence time and the reactor has been successfully used for multi-mole per day methoxylation of N-formylpyrrolidine. The first step is to scale-up the production of this from 0.5kg/day to around 20kg/day. This will be tackled by CFD modelling to adapt the reactor design for this larger scale production particularly to investigate the effects of the large volumes of H2 that will be generated. After establishing the optimal reactor design, gPROMS will be used to establish optimal operating conditions within telescoped reactor systems involving the electro-vortex. This can then be expanded to optimising other vortex reactor designs for compound specific reactions.