Reaction & Catalysis Systems

Research Contents

• Microkinetic identification: estimate parameters and validate mechanisms with targeted experiments.

• Deactivation & regeneration: model coking pathways and design regeneration cycles for stable operation.

• Surrogate-assisted optimization: speed up reactor/design studies while enforcing physical consistency.

• Scale-up & control: integrate kinetics with control/monitoring for resilient plant operations.

Translating molecular mechanisms into stable, high-yield reactors is difficult because real plants operate under transients, transport limitations, and catalyst deactivation that distort nominal kinetics. We build microkinetic models that encode elementary pathways and quantify deactivation, then embed them in dynamic reactor simulations to evaluate controllability, productivity, and stability across realistic disturbances. Data-driven surrogates accelerate the exploration of broad operating envelopes while preserving trends mandated by thermodynamics and transport, enabling rapid design-of-experiments and optimization. With these tools, we identify regeneration strategies and operating recipes that mitigate coke formation, extend catalyst life, and raise throughput. The outcome is a mechanistic yet computationally efficient framework that links bench-scale evidence with plant-scale design and operation, producing guidance that is robust to uncertainty and amenable to control. 

Associated members: Hyemin Choi