Automated Dynamic Flow System for Efficient Mapping of Reaction Design Spaces

该项目：有三个关键要素，每一个都有自己的重大学术研究挑战和问题要回答：（i）设计新的多维动态流动实验，利用非线性梯度分布，以快速探索设计空间。整个设计空间的探索将通过构建动态剖面来实现，以通过空间填充设计，如拉丁超立方体。通过增加最佳条件预期位置周围的数据密度，将耐用性检测纳入图谱中。(ii)通过集成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器长度沿着的多点采样的积分来收集。在线过程分析技术（例如，UV-Vis、IR）将能够快速分析，以密集地绘制出设计空间，这将同时使用互补的在线工具（例如，HPLC）。该团队将定期与AZ主管会面，以确保选择相关范例，包括各种均相液体反应和非均相反应（例如，气-液-固氢化），具有传质限制。(iii)示范模型转移和扩大规模。将在大规模设备中评价在实验室规模连续流系统中生成的用于批量生产的工艺模型的适用性。

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.