Calculation of reaction network and product properties of delayed coking process based on structural increments

• Published in: Chemical engineering journal (Lausanne, Switzerland : 1996) Switzerland : 1996), 2022-03, Vol.431, p.133764, Article 133764
• Main Authors: Ye, Lei, Qin, Xinglong, Murad, Alqubati, Liu, Jichang, Ying, Qiang, Xie, Jinquan, Hou, Lixin, Yu, Wenxin, Zhao, Jigang, Sun, Hui, Ling, Hao
• Format: Article
• Language: English
• Subjects: Delayed coking; Molecular level; Process simulation; Structural increment contribution; Structure-oriented lumping
• ISSN: 1385-8947; 1873-3212
• DOI: 10.1016/j.cej.2021.133764

•A reaction model could predict coking product yields and molecular compositions.•The SIC method could calculate product properties based on molecular compositions.•The effects of structural increments on RON and CN could be quantitatively calculated. The delayed coking reaction kinetic model based on the structure-oriented lumping method showed good accuracy in predicting the yield and composition of coking products at the molecular level. Based on the basic law that molecular structure determines molecular properties, the structural increment contribution method was constructed to expand the functions of established reaction kinetic model to predict the characteristic properties of coking gasoline and diesel products: distillation range, density, research octane number (RON) or cetane number (CN). The contributions of different structural increments of hydrocarbon molecules in gasoline to the RON and those in diesel to the CN could also be calculated by the model. The RONs of the hydrocarbon molecules decreased with the increase of R, and increased with the increase of br and me for the coking gasoline. The CNs of the paraffins molecules improved with the increase of R, but reduced with the increase of br and A6 for the coking diesel. The effects of all structural increments on the RON and CN could be quantitatively calculated through the established correlation formulas. The prediction of composition and properties of coking gasoline and diesel based on the model could guide the subsequent processing and process optimization of delayed coking plant.