文献类型：期刊文献

英文题名：Molecular-Level Simulation of Ultra-Deep Desulfurization in Diesel Hydrotreating Process

作者：Xie, Jinquan[1]; Hou, Lixin[1]; Liu, Jichang[1,2]; Shen, Haitao[1]; Ye, Lei[1]; Qin, Xinglong[1]; Yu, Wenxin[1]; Li, Jiangbing[2]; Wang, Rongjie[2]

机构：[1] State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China; [2] Key Laboratory for Green Processing of Chemical Engineering of Xinjiang Bingtuan, School of Chemistry and Chemical Engineering, Shihezi University, Shihezi, 832003, China

年份：2022

外文期刊名：SSRN

收录：EI(收录号：20220049052)

语种：英文

外文关键词：Desulfurization - Gasoline - Reaction kinetics - Sols

摘要：A molecular-level reaction kinetic model for diesel hydrotreating based on the structure-oriented lumping (SOL) method was constructed to study the ultra-deep desulfurization. The 655×23 feed oil molecular composition matrix containing information on molecular structure characteristics and composition was used for the model. Meanwhile, 38 reaction rules were compiled to generate a reaction network of 5,035 reactions based on the reaction mechanism. The reliability of the model was verified by industrial data. Based on this molecular-level model, the key molecules for ultra-deep desulfurization were identified as multimethyl-substituted dibenzothiophenes (DBTs). Their molecular reaction networks were expressed and described quantitatively by the model under the inlet temperature ranging from 330 to 370 °C. The simulation results indicated that 78.50% of DBTs removal was through the hydrogenation (HYD) pathway and 21.50% of that was through the direct desulfurization (DDS) pathway at 350 °C. ? 2022, The Authors. All rights reserved.