SCI和EI收录∣中国化工学会会刊

Chinese Journal of Chemical Engineering ›› 2022, Vol. 41 ›› Issue (1): 301-310.

• Catalysis, Kinetics and Reaction Engineering •

### Vacuum residue coking process simulation using molecular-level kinetic model coupled with vapor-liquid phase separation

Zhengyu Chen, Xinhui Yao, Dong Guan, Suoqi Zhao, Linzhou Zhang, Chunming Xu

1. State Key Laboratory of Heavy Oil Processing, Petroleum Molecular Engineering Center (PMEC), China University of Petroleum, Beijing 102249, China
• Received:2021-06-30 Revised:2021-09-14 Online:2022-02-25 Published:2022-01-28
• Contact: Linzhou Zhang,E-mail address:Lzz@cup.edu.cn;Chunming Xu,E-mail address:xcm@cup.edu.cn
• Supported by:
This work was supported by the National Natural Science Foundation of China (22021004 and U19B2002).

### Vacuum residue coking process simulation using molecular-level kinetic model coupled with vapor-liquid phase separation

Zhengyu Chen, Xinhui Yao, Dong Guan, Suoqi Zhao, Linzhou Zhang, Chunming Xu

1. State Key Laboratory of Heavy Oil Processing, Petroleum Molecular Engineering Center (PMEC), China University of Petroleum, Beijing 102249, China
• 通讯作者: Linzhou Zhang,E-mail address:Lzz@cup.edu.cn;Chunming Xu,E-mail address:xcm@cup.edu.cn
• 基金资助:
This work was supported by the National Natural Science Foundation of China (22021004 and U19B2002).

Abstract: In this work, a molecular-level kinetic model was built to simulate the vacuum residue (VR) coking process in a semi-batch laboratory-scale reaction kettle. A series of reaction rules for heavy oil coking were summarized and formulated based on the free radical reaction mechanism. Then, a large-scale molecularlevel reaction network was automatically generated by applying the reaction rules on the vacuum residue molecules. In order to accurately describe the physical change of each molecule in the reactor, we coupled the molecular-level kinetic model with a vapor–liquid phase separation model. The vapor–liquid phase separation model adopted the Peng-Robinson equation of state to calculate vapor–liquid equilibrium. A separation efficiency coefficient was introduced to represent the mass transfer during the phase separation. We used six sets of experimental data under various reaction conditions to regress the model parameters. The tuned model showed that there was an excellent agreement between the calculated values and experimental data. Moreover, we investigated the effect of reaction temperature and reaction time on the product yields. After a comprehensive evaluation of the reaction temperature and reaction time, the optimal reaction condition for the vacuum residue coking was also obtained.