Molecular-Level Catalytic Reforming Kinetic Model Based on Modified Structure-Oriented Lumping

• Published in: Industrial & engineering chemistry research Vol. 63; no. 16; pp. 6895 - 6905
• Main Authors: Jiang, Zilong, Cai, Guangqing, Ji, Ye, Yang, Lei, Chen, Wei, Wang, Xinping, Li, Qunsheng
• Format: Journal Article
• Language: English
• Published: American Chemical Society 12.04.2024
• Subjects: Kinetics, Catalysis, and Reaction Engineering
• ISSN: 0888-5885; 1520-5045
• DOI: 10.1021/acs.iecr.3c04531

A kinetic model for the catalytic reforming process was developed at the molecular level. The structure-oriented lumping (SOL) method was modified to fit catalytic reforming, and a structural increment was created to distinguish between the xylene isomers; the xylene isomers are important reforming products. To model the governing chemistry, a reaction network involving 140 molecules and 697 reactions was generated in terms of 16 reaction rules. Then, a mathematical model of the naphtha reforming process was developed and included a reaction kinetic model and a reformer reactor model. The linear free energy relation (LFER) method was used to reduce the kinetic parameters. Experiments under different conditions were conducted to optimize the parameters. The results showed that the calculated values of the product yield and molecular composition were in good agreement with the experimental data. The conversion of hydrocarbon molecules was revealed by calculating the distribution of the molecules in the reactor. Sensitivity analysis was performed to investigate the effect of the reaction temperature on the molecular transformations.