Accelerating reaction modeling using dynamic flow experiments, part 1: design space exploration

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.