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

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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.