Automated Dynamic Flow System for Efficient Mapping of Reaction Design Spaces

该项目：具有三个关键要素，每个要素都有其重大的学术研究挑战和需要回答的问题：（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通过拉丁超立方体等空间填充设计来实现。通过增加最佳条件预期位置周围的数据密度，鲁棒性测试将被内置到配置文件中。 (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的多点采样集成来收集。在线过程分析技术（例如，紫外-可见光、红外）将能够快速分析，以密集地绘制出设计空间，并将使用补充的在线工具（例如，HPLC）同时进行验证。团队将定期与 AZ 主管会面，以确保选择相关范例，包括各种具有传质限制的均相液体反应和非均相反应（例如气-液-固氢化）。（iii）模型转移和放大的演示。将在大型设备中评估实验室规模连续流动系统中生成的用于批量制造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.