Integrated computer-aided molecular, material and process design for the multistep catalytic conversion of olefins to alpha-amino acids and beta-amino alcohols

该项目是“精细化学多步催化生产系统集成分子、材料和工艺设计（IMPD4Cat）”研究单元的一部分。它旨在发展一种集成的计算机辅助分子，材料和工艺设计方法，支持合理选择必要的工艺剂（均相催化剂，氧化剂，溶剂，膜等），直接结合完整的反应分离过程的设计。因此，需要根据有限的实验数据，确定过程代理的合适描述符，以建立定量的结构-性能关系。通过将这些关系和工艺单元的性能模型嵌入到数学优化程序中，可以确定最佳的分子-材料-工艺组合。在寻找最佳解决方案时，不仅要以最大的生产力为目标，同时还要努力实现尽可能低的能耗、排放和废物量。设计方法的发展将以考虑典型的多步骤催化转化途径为基础，即从烯烃到α -氨基酸或β -氨基醇，并与研究股所有其他次级项目密切合作。

This project is part of the Research Unit "Multistep Catalytic Production Systems for Fine Chemistry by Integrated Molecular, Material and Process Design (IMPD4Cat)". It aims at the development of an integrated computer-aided molecular, material and process design methodology, supporting the rational selection of essential process agents (homogeneous catalysts, oxidants, solvents, membranes, etc.) in direct combination with the design of a complete reaction-separation process. Therefore, suitable descriptors of the process agents need to be identified for establishing quantitative structure-property relationships, based on a limited amount of experimental data. By embedding these relationships and the performance models of the process units into a mathematical optimization program, one can determine optimal molecule-material-process combinations. When searching for optimal solutions, one should not only aim for maximum productivity, but at the same time strive for the lowest possible energy consumption, emissions and waste volumes. The development of the design methodology will be based on the consideration of prototypical multistep catalytic conversion pathways, namely from olefins to alpha-amino acids or beta-amino alcohols, in close collaboration with all other subprojects of the Research Unit.