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Project
First-principles based computer-aided synthesis design
Recent developments in artificial intelligence have aroused interest in automated synthesis of chemicals. An important aspect hereof is understanding how molecules react with each other, to find which (by-)products are formed. This requires both thermo-chemical data and extended reaction networks. Using ab-initio data and network generation software, a platform is to be designed allowing computational synthesis of chemicals.
Date:1 Oct 2016 → 30 Sep 2020
Keywords:Chemical reaction kinetics, cheminformatic, automated network generation
Disciplines:Chemical product design and formulation, Separation and membrane technologies, Organic chemistry, Catalysis and reacting systems engineering, Other (bio)chemical engineering, Process engineering, General chemical and biochemical engineering, Transport phenomena, Biomaterials engineering