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

Jingjing Wang; Wei Zhao; Kunpeng Song; Hongwei Xiang; Liping Zhou; Yong Yang; Yongwang Li

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

Catalysis, Kinetics and Reaction Engineering | Updated：2026-01-06

- Computer generation of detailed reaction networks in hydrocracking of Fischer-Tropsch wax
- Chinese Journal of Chemical Engineering Vol. 41, Issue 1, Pages: 342-349(2022)
- Affiliations：
  
  1. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences,Taiyuan,China,030001
  2. University of Chinese Academy of Sciences,Beijing,China,100049
  3. National Energy Center for Coal to Liquids, Synfuels China Co., Ltd., Huairou District,Beijing,China,101400
- Author bio：
- Funds：
- DOI：
  CLC：
- Published：2022
- Accepted：
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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.
DOI：

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. DOI：

摘要

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 (

+ 3)×

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 (

+ 3)×

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.

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