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

作　　者：Jingjing Wang Wei Zhao Kunpeng Song Hongwei Xiang Liping Zhou Yong Yang Yongwang Li 

机构地区：[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

出　　处：《Chinese Journal of Chemical Engineering》2022年第1期342-349,共8页中国化学工程学报（英文版）

基　　金：supported by the National Key Research&Development Program of China(2020YFB0606404);National Natural Science Foundation of China(21908234)。

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 

分 类 号：TE626.24[石油与天然气工程—油气加工工程]