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

集成计算机辅助分子、材料和工艺设计，用于烯烃多步催化转化为 α-氨基酸和 β-氨基醇

• 批准号: 525003293
• 负责人: Professor Dr.-Ing. Kai Sundmacher
• 金额: --
• 依托单位: Lehrstuhl für Systemverfahrenstechnik
• 依托单位国家: 德国
• 项目类别: Research Units
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/525003293?language=en
• 关键词: Integrated; computer; aided; molecular; material

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.

该项目是“通过集成分子、材料和工艺设计实现精细化学多步催化生产系统（IMPD 4Cat）”研究单元的一部分。它旨在开发一种综合的计算机辅助分子、材料和工艺设计方法，支持基本工艺试剂（均相催化剂、氧化剂、溶剂、膜等）的合理选择。直接与完整的反应-分离过程的设计相结合。因此，需要根据有限的实验数据确定加工助剂的合适描述符，以建立定量结构-性质关系。通过将这些关系和过程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-过程组合。在寻找最佳解决方案时，不仅要以最大的生产力为目标，还要同时努力实现尽可能低的能源消耗、排放和废物量。将与研究股的所有其他分项目密切合作，根据对典型的多步催化转化途径的考虑，即从烯烃到α-氨基酸或β-氨基醇，制定设计方法。