Computational Fluid Dynamics
Computational fluid dynamics (CFD) plays a critical role in de-risking scale-up by bridging catalyst-level kinetics with reactor and process performance under realistic operating conditions. At DeepChemIQ, we integrate kinetics derived from either experiments or kinetic modeling into CFD frameworks to simulate transport phenomena, heat transfer, and reaction behavior across a range of reactor configurations, including thermal packed-bed reactors, plasma dielectric barrier discharge (DBD) reactors, microwave-assisted reactors, and electrochemical devices. This multiscale and multiphysics approach enables prediction of conversion, selectivity, and stability under industrially relevant conditions, identification of potential bottlenecks such as mass or heat transfer limitations, and optimization of reactor design and operating parameters prior to physical testing. By coupling accurate kinetics with high-fidelity CFD simulations, DeepChemIQ reduces uncertainty, accelerates process development, and significantly lowers the risk and cost associated with scaling catalytic systems from lab to industrial scale.
