Development of an autonomous accelerated reaction evaluation platform

催化在化工、能源和环境领域有着广泛的应用。迫切需要开发新的催化材料和优化现有的催化系统，以提高其效率，从而提高产品收率和选择性，降低能耗和延长寿命。该项目的目标是基于最先进的建模和实验技术，开发新的数据丰富的方法，可用于获得催化剂的机理和动力学信息。这些信息对于最终用于化学品和材料制造的稳健反应堆设计和控制至关重要。该研究项目的目的是：-设计自动化流动催化反应器系统-将这些系统与操作性催化剂表征相结合-使用该平台进行催化纳米材料评估。为了实现这一目标，催化纳米颗粒将在流动催化反应器中使用ftir微光谱和其他分析技术（如HPLC，拉曼）进行测试。该平台将被编程为使用新的基于模型的理论工具进行动力学实验，预测反应模型结构并提供精确的自动参数估计。这种技术符合工业4.0关于自动化和使用在线分析设备的理念。将研究的第一个模型系统是乙酰丙酸的酯化反应，并结合ftir分析。乙酰丙酸可以被认为是从生物质中提取的最重要的平台化学品之一，其酯类用于调味工业和作为常规柴油汽车发动机的生物燃料添加剂。

Catalysis is widely applied in the chemical, energy and environmental sectors. There is a pressing need for the development of new catalytic materials and for the optimisation of the existing catalytic systems to increase their efficiency, resulting in higher product yield and selectivity, lower energy consumption and higher lifetime. The project goal is to develop new data-rich methodologies based on state of the art modelling and experimental techniques that can be used to get mechanistic and kinetic information of catalysts. Such information is critical for robust reactor design and control for ultimate use in manufacturing of chemicals and materials. The aims of this research project are:- to design automated flow catalytic reactor systems - to couple these systems with operando catalyst characterisation- to use this platform for catalytic nanomaterial evaluationTo attain this goal, catalytic nanoparticles will be tested in flow catalytic reactors with the use of FTIR-microspectroscopy and other analytical techniques, such as HPLC, Raman. The platform will be programmed to perform kinetic experiments using novel model-based theoretical tools, predict the reaction model structure and provide precise automated parameter estimation. Such technology fits with the Industry 4.0 philosophy on automation and use of online analytic devices. The first model system that will be studied is the esterification of levulinic acid coupled with FTIR-analysis. Levulinic acid can be considered one of the most important platform chemicals derived from biomass and its esters are used in the flavoring industry and as biofuel additives in regular diesel car engines.