Automated Dynamic Flow System for Efficient Mapping of Reaction Design Spaces

该项目有三个关键要素，每个要素都有其重大的学术研究挑战和有待回答的问题：(I)利用非线性梯度剖面设计新的多维动态流动实验，以快速探索设计空间。对整个设计空间的探索将通过构建动态轮廓来实现，以穿过拉丁超立方体等充满空间的设计。稳健性测试将通过在最佳条件的预期位置周围增加数据密度来内置到配置文件中。(2)通过整合新的多维动态流动实验，自动生成过程模型。动态输出将通过沿反应堆长度的多点采样积分来收集。在线过程分析技术(例如，UV-Vis、IR)将实现快速分析，以密集地绘制设计空间，并将使用互补的在线工具(例如，高效液相色谱)同时进行验证。该小组将定期与AZ主管会面，以确保选择相关的样本，包括各种具有传质限制的均相液体反应和多相反应(例如，气-液-固加氢)。(Iii)模型转移和放大的演示。在实验室规模的连续流动系统中生成的工艺模型用于批量生产的适用性将在大型设备中进行评估。

The Project: has three key elements, each with its own significant academic research challenges and questions to be answered:(i) Design of new multidimensional dynamic flow experiments utilising nonlinear gradient profiles to rapidly explore the design space. Exploration of the entire design space will be achieved by constructing dynamic profiles to pass through space-filling designs such as Latin hypercubes. Robustness testing will be built into the profiles by increasing data-density around the expected location of the optimal conditions. (ii) Automated generation of process models via integration of new multidimensional dynamic flow experiments. The dynamic output will be collected via integration of multipoint sampling along the length of the reactor. Inline process analytical technologies (e.g., UV-Vis, IR) will enable rapid analysis for densely mapping out the design space, which will be simultaneously verified using complementary on-line tools (e.g., HPLC). The team will regularly meet with the AZ supervisor to ensure relevant exemplars are chosen, including a variety of homogeneous liquid reactions and heterogeneous reactions (e.g., gas-liquid-solid hydrogenations) with mass transfer limitations.(iii) Demonstration of model transfer and scale-up. Applicability of the process models generated in lab-scale continuous flow systems for batch manufacturing will be evaluated in large scale equipment.