3D printed scaffolds for catalytic hydrogenation reactions in flow

在该项目中，将使用拓扑优化方法设计新的催化反应器，该方法考虑多物理效应，如热/质传递与化学动力学耦合（使用COMSOL Multiphysics）。将研究一系列不同的架构，这取决于需要优化的参数。3D打印将使用不同的金属在Concept Laser mLab上进行，该实验室使用直接金属激光烧结机，可在帝国理工学院机械工程系获得。在这里，可以控制激光烧结参数以将体积孔隙率引入支架结构中，使用X射线计算机断层扫描来测量反应器的所得微观结构特性。将使用ROAR提供的Phoenix流动反应器进行氢化研究，该反应器可轻松改变反应参数，如温度、压力、流速等。将在活性和产品选择性方面优化氢化反应。在上面所示的实施例中，氢化从NEC逐步进行到H12-NEC，经由中间体H4-和H8-NEC，所有都具有它们各自的氢化动力学。氢化反应将扩展到其他底物，如DBT或全新的LOHC底物。虽然流体动力学方面与COMSOL软件相结合，但该项目的一个可选方面是使用CFD对系统中的流体动力学进行建模，以优化支架的设计。这将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.