Molecular reconstruction of vacuum gas oils using a general molecule library through entropy maximization

doi:10.1016/j.cjche.2021.06.007

中国化学工程学报 ›› 2022, Vol. 48 ›› Issue (8): 21-29.DOI: 10.1016/j.cjche.2021.06.007

Molecular reconstruction of vacuum gas oils using a general molecule library through entropy maximization

Na Wang¹, Chong Peng², Zhenmin Cheng¹, Zhiming Zhou¹

1. School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;
2. Dalian Research Institute of Petroleum and Petrochemicals, SINOPEC, Dalian 116000, China

收稿日期:2021-03-31 修回日期:2021-06-16 出版日期:2022-08-28 发布日期:2022-09-30
通讯作者: Chong Peng,E-mail:pengchong.fshy@sinopec.com;Zhiming Zhou,E-mail:zmzhou@ecust.edu.cn
基金资助:
We thank Dr. Jinwen Chen for helpful discussion. This work was supported by the National Natural Science Foundation of China (21978093).

Molecular reconstruction of vacuum gas oils using a general molecule library through entropy maximization

Na Wang¹, Chong Peng², Zhenmin Cheng¹, Zhiming Zhou¹

1. School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;
2. Dalian Research Institute of Petroleum and Petrochemicals, SINOPEC, Dalian 116000, China

Received:2021-03-31 Revised:2021-06-16 Online:2022-08-28 Published:2022-09-30
Contact: Chong Peng,E-mail:pengchong.fshy@sinopec.com;Zhiming Zhou,E-mail:zmzhou@ecust.edu.cn
Supported by:
We thank Dr. Jinwen Chen for helpful discussion. This work was supported by the National Natural Science Foundation of China (21978093).

摘要/Abstract

摘要： Vacuum gas oil (VGO) is the most important feedstock for hydrocracking processes in refineries, but its molecular composition cannot be fully acquired by current analysis techniques owing to its complexity. In order to build an accurate and reliable molecular-level kinetic model for reactor design and process optimization, the molecular composition of VGO has to be reconstructed based on limited measurements. In this study, a modified stochastic reconstruction-entropy maximization (SR-REM) algorithm was applied to reconstruct VGOs, with generation of a general molecule library once and for all via the SR method at the first step and adjustment of the molecular abundance of various VGOs via the REM method at the second step. The universality of the molecule library and the effectiveness of the modified SR-REM method were validated by fifteen VGOs (three from the literature) from different geographic regions of the world and with different properties. The simulated properties (density, elemental composition, paraffin-naphthene-aromatics distribution, boiling point distribution, detailed composition of naphthenes and aromatics in terms of ring number as well as composition of S-heterocycles) are in good agreement with the measured counterparts, showing average absolute relative errors of below 10% for each property.

关键词: Vacuum gas oil, Molecular reconstruction, Model, Algorithm, Optimization

Abstract: Vacuum gas oil (VGO) is the most important feedstock for hydrocracking processes in refineries, but its molecular composition cannot be fully acquired by current analysis techniques owing to its complexity. In order to build an accurate and reliable molecular-level kinetic model for reactor design and process optimization, the molecular composition of VGO has to be reconstructed based on limited measurements. In this study, a modified stochastic reconstruction-entropy maximization (SR-REM) algorithm was applied to reconstruct VGOs, with generation of a general molecule library once and for all via the SR method at the first step and adjustment of the molecular abundance of various VGOs via the REM method at the second step. The universality of the molecule library and the effectiveness of the modified SR-REM method were validated by fifteen VGOs (three from the literature) from different geographic regions of the world and with different properties. The simulated properties (density, elemental composition, paraffin-naphthene-aromatics distribution, boiling point distribution, detailed composition of naphthenes and aromatics in terms of ring number as well as composition of S-heterocycles) are in good agreement with the measured counterparts, showing average absolute relative errors of below 10% for each property.

Key words: Vacuum gas oil, Molecular reconstruction, Model, Algorithm, Optimization

Na Wang, Chong Peng, Zhenmin Cheng, Zhiming Zhou. Molecular reconstruction of vacuum gas oils using a general molecule library through entropy maximization[J]. 中国化学工程学报, 2022, 48(8): 21-29.

Na Wang, Chong Peng, Zhenmin Cheng, Zhiming Zhou. Molecular reconstruction of vacuum gas oils using a general molecule library through entropy maximization[J]. Chinese Journal of Chemical Engineering, 2022, 48(8): 21-29.

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Molecular reconstruction of vacuum gas oils using a general molecule library through entropy maximization

Molecular reconstruction of vacuum gas oils using a general molecule library through entropy maximization

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