Abstract
As organic chemistry becomes an increasingly data-rich field, there is a need for methods to rapidly build and parameterize models for further development. We demonstrate the parameterization of kinetic models for a catalytic reaction using three different experimental approaches: 1) steady state experiments; 2) dynamic experiments altering residence time only; 3) multi-ramp experiments, where all variables are altered simultaneously. The best agreement in a range of validation experiments was achieved using the model parameterized in the multi-ramp experiment, which also required the shortest experimental time. Further validation was then performed against a self-optimization experiment, demonstrating this as an effective method for developing empirically accurate kinetic models. The validated model could then be used for further in silico optimization and for guiding scale-up studies.
Original language | English |
---|---|
Pages (from-to) | 2818-2825 |
Number of pages | 8 |
Journal | Reaction Chemistry and Engineering |
Volume | 8 |
Issue number | 11 |
DOIs | |
Publication status | Published - 28 Jul 2023 |
ASJC Scopus subject areas
- Catalysis
- Chemistry (miscellaneous)
- Chemical Engineering (miscellaneous)
- Process Chemistry and Technology
- Fluid Flow and Transfer Processes