Code
01D06822
Duration
01 October 2022 → 31 October 2022
Funding
Regional and community funding: Special Research Fund
Promotor
Fellow
Research disciplines
-
Engineering and technology
- Chemical kinetics and thermodynamics
- Modelling, simulation and optimisation
- Chemical process design
- Microfluidics/flow chemistry
Keywords
High-level quantum chemical calculations of reaction properties
Machine learning
Kinetic modelling
Organic synthesis
Project description
The synthesis of small molecules is an essential step in drug development. Regulatory bodies are pushing the transition towards continuous flow syntheses, to ensure safer, cheaper, and more environmentally friendly drug production. Machine learning models will be developed for the prediction and optimization of these continuous processes. These models will help chemist in the design of new synthesis routes.