Computer generation of detailed reaction networks in hydrocracking of Fischer-Tropsch wax

doi:10.1016/j.cjche.2021.10.007

Chinese Journal of Chemical Engineering ›› 2022, Vol. 41 ›› Issue (1): 342-349.DOI: 10.1016/j.cjche.2021.10.007

• Catalysis, Kinetics and Reaction Engineering • Previous Articles Next Articles

Computer generation of detailed reaction networks in hydrocracking of Fischer-Tropsch wax

Jingjing Wang^1,3, Wei Zhao^1,3, Kunpeng Song^1,3, Hongwei Xiang^1,2,3, Liping Zhou², Yong Yang^1,2,3, Yongwang Li^1,2,3

1 State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China;
2 National Energy Center for Coal to Liquids, Synfuels China Co., Ltd., Huairou District, Beijing 101400, China;
3 University of Chinese Academy of Sciences, Beijing 100049, China

Received:2021-06-29 Revised:2021-09-17 Online:2022-02-25 Published:2022-01-28
Contact: Liping Zhou,E-mail address:zhouliping@synfuelschina.com.cn
Supported by:
This work was financially supported by the National Key Research & Development Program of China (2020YFB0606404) and National Natural Science Foundation of China (21908234).

Computer generation of detailed reaction networks in hydrocracking of Fischer-Tropsch wax

Jingjing Wang^1,3, Wei Zhao^1,3, Kunpeng Song^1,3, Hongwei Xiang^1,2,3, Liping Zhou², Yong Yang^1,2,3, Yongwang Li^1,2,3

1 State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China;
2 National Energy Center for Coal to Liquids, Synfuels China Co., Ltd., Huairou District, Beijing 101400, China;
3 University of Chinese Academy of Sciences, Beijing 100049, China

通讯作者: Liping Zhou,E-mail address:zhouliping@synfuelschina.com.cn
基金资助:
This work was financially supported by the National Key Research & Development Program of China (2020YFB0606404) and National Natural Science Foundation of China (21908234).

Abstract

Abstract: Fischer-Tropsch synthesis (FTS) wax is a mixture of linear hydrocarbons with carbon number from C7 to C70+. Converting FTS wax into high-quality diesel (no sulfur and nitrogen contents) by hydrocracking technology is attractive in economy and practicability. Kinetic study of the hydrocracking of FTS wax in elementary step level is very challenging because of the huge amounts of reactions and species involved. Generation of reaction networks for hydrocracking of FTS wax in which the chain length goes up to C70 is described on the basis of Boolean adjacency matrixes. Each of the species (including paraffins, olefins and carbenium ions) involved in the elementary steps is represented digitally by using a (N + 3)×N matrix, in which a group of standardized numbering rules are designed to guarantee the unique identity of the species. Subsequently, the elementary steps are expressed by computer-aided matrix transformations in terms of proposed reaction rules. Dynamic memory allocation is used in species storage and a characteristic vector with nine elements is designed to store the key information of a (N + 3)×N matrix, which obviously reduces computer memory consumption and improves computing efficiency. The detailed reaction networks of FTS wax hydrocracking can be generated smoothly and accurately by the current method. The work is the basis of advanced elementary-step-level kinetic modeling.

Key words: Hydrocracking, Fischer-Tropsch synthesis wax, Boolean adjacency matrixes, Reaction network

摘要： Fischer-Tropsch synthesis (FTS) wax is a mixture of linear hydrocarbons with carbon number from C7 to C70+. Converting FTS wax into high-quality diesel (no sulfur and nitrogen contents) by hydrocracking technology is attractive in economy and practicability. Kinetic study of the hydrocracking of FTS wax in elementary step level is very challenging because of the huge amounts of reactions and species involved. Generation of reaction networks for hydrocracking of FTS wax in which the chain length goes up to C70 is described on the basis of Boolean adjacency matrixes. Each of the species (including paraffins, olefins and carbenium ions) involved in the elementary steps is represented digitally by using a (N + 3)×N matrix, in which a group of standardized numbering rules are designed to guarantee the unique identity of the species. Subsequently, the elementary steps are expressed by computer-aided matrix transformations in terms of proposed reaction rules. Dynamic memory allocation is used in species storage and a characteristic vector with nine elements is designed to store the key information of a (N + 3)×N matrix, which obviously reduces computer memory consumption and improves computing efficiency. The detailed reaction networks of FTS wax hydrocracking can be generated smoothly and accurately by the current method. The work is the basis of advanced elementary-step-level kinetic modeling.

关键词: Hydrocracking, Fischer-Tropsch synthesis wax, Boolean adjacency matrixes, Reaction network

Jingjing Wang, Wei Zhao, Kunpeng Song, Hongwei Xiang, Liping Zhou, Yong Yang, Yongwang Li. Computer generation of detailed reaction networks in hydrocracking of Fischer-Tropsch wax[J]. Chinese Journal of Chemical Engineering, 2022, 41(1): 342-349.

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Computer generation of detailed reaction networks in hydrocracking of Fischer-Tropsch wax

Computer generation of detailed reaction networks in hydrocracking of Fischer-Tropsch wax

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