Molecular‐level reaction simulation for industrial‐scale fixed‐bed reactor in light cycle oil hydrocracking

Abstract This study integrates computational fluid dynamics (CFD) with molecular‐level reaction kinetics (MRK) to develop a three‐dimensional model for industrial fixed‐bed hydrocracking of light cycle oil. Validated with industrial data, the model accurately predicts product yields and molecular contents. This three‐dimensional model simulates the distributions of concentration, temperature, and velocity fields within the reactor under the coupled effects of multiple factors such as reaction, heat transfer, and mass transfer. It predicts potential local hot spots and identifies the root causes, such as reactor geometry, cold hydrogen injection rate, and chemical reactions. The CFD‐MRK framework successfully tracks the evolution of product distribution, hydrocarbon composition, and individual molecule content along the reactor. Furthermore, the model identifies boundary‐pushing operating conditions constrained by reactor performance and molecular metrics, thereby enhancing cost‐effectiveness. The CFD‐MRK methodology presents a promising numerical tool for optimizing reactor configurations and catalyst packing strategies, while enabling molecular‐level management of reaction processes.