3D printed scaffolds for catalytic hydrogenation reactions in flow

在这个项目中，新的催化反应器将使用拓扑优化方法设计，该方法考虑了多物理场效应，如热/质传递与化学动力学（使用COMSOL Multiphysics）。根据需要优化的参数，将研究一系列不同的架构。3D打印将在帝国理工学院机械工程系的概念激光mLab直接金属激光烧结机上使用不同的金属进行。在这里，可以控制激光烧结参数来引入支架结构的孔隙度，并使用x射线计算机断层扫描来测量反应堆的微观结构特性。加氢研究将使用Phoenix flow Reactor在流动中进行，该反应器可在ROAR获得，它允许容易地改变反应参数，如温度，压力，流速等。氢化反应将在活性和产物选择性方面得到优化。在上面的例子中，加氢通过中间产物H4-和H8-NEC逐步从NEC加氢到H12-NEC，它们都有各自的加氢动力学。氢化反应将扩展到其他底物，如DBT或全新的LOHC底物。虽然流动动力学方面与COMSOL软件相结合，但项目的一个可选方面是使用CFD对系统中的流动动力学建模，以优化支撑的设计。本课程适合具有化学工程背景和CFD建模经验的学生。

In this project, new catalytic reactors will be designed using topological optimization approaches which consider multi-physics effects such as heat/mass transfer coupled with chemical kinetics (using COMSOL Multiphysics). A range of different architectures will be investigated, depending on the parameters that need to be optimised. 3D printing will be performed using different metals on a Concept Laser mLab cusing direct metal laser sintering machine, available in the Department of Mechanical Engineering at Imperial College. Here, laser sintering parameters can be controlled to introduce bulk porosity into the scaffold structures, with X-ray computed tomography used to measure the resulting microstructural properties of the reactors. Hydrogenation studies will be carried out in flow using a Phoenix Flow Reactor, available at ROAR, which allows easy variation of the reaction parameters such as temperature, pressure, flow rate etc. Hydrogenation reactions will be optimised in terms of activity and product selectivity. In the example shown above, hydrogenation proceeds stepwise form NEC to H12-NEC, via intermediates H4- and H8-NEC, all with their individual hydrogenation kinetics. Hydrogenation reactions will be extended to other substrates such as DBT or entirely novel LOHC substrates. While aspects of flow dynamics are incorporated with the COMSOL software, an optional aspect of the project is modelling of the flow dynamics in the system using CFD, in order to optimize the design of the support. This would be suitable for students with a chemical engineering background and experience in CFD modelling.