Kinetic Modeling and Catalyst Characterization for Operational Molecular Management of Hydrocracking Processes

Hydrocracking processes are one of the most important refining processes to convert heavy petroleum fractions into valuable petrochemical feedstocks. However, there is a lack of research in operational molecular management for such processes. This study introduces a practical modeling framework to support operational molecular management in hydrocracking processes, addressing gaps between kinetic modeling and plant molecular data availability. The model integrates molecular-level reaction kinetics through a simplified Molecular Type-Homologous Series (MTHS) method, combined with catalyst activity tracking. Designed for compatibility with routine plant data, such as bulk oil properties and operating conditions, it enables realistic simulation of hydrocracking dynamics. The model achieves high accuracy, with mean absolute error within 2% for product yields and ∼ 0.8K for reaction temperatures. Sensitivity analysis further validate the model’s ability to reflect operational trends, demonstrating its potential to guide decision-making and to support operational molecular management. This framework bridges molecular-level reactor modeling with plant-operable input, laying a foundation for future application in online or real-time optimization.