文献类型：期刊文献

英文题名：Molecular-level reaction simulation for industrial-scale fixed-bed reactor in light cycle oil hydrocracking

作者：Ye, Lei[1];Han, Xin[2];Huang, Zeyi[1];Zhu, Chaoqing[1];Ma, Mingxuan[1];Zhou, Peng[1];Liu, Shuang[1];Pu, Xin[3];Zhao, Jigang[1];Pan, Hui[4];Yang, Qiang[2];Liu, Jichang[1,3]

机构：[1]East China Univ Sci & Technol, State Key Lab Green Chem Engn & Ind Catalysis, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Mech & Power Engn, Shanghai 832003, Peoples R China;[3]Shihezi Univ, Sch Chem & Chem Engn, Xinjiang 832003, Peoples R China;[4]Shanghai Univ Elect Power, Shanghai Key Lab Mat Protect & Adv Mat Elect Power, Shanghai 201306, Peoples R China

年份：2026

外文期刊名：AICHE JOURNAL

收录：;EI(收录号：20260620033487);WOS:【SCI-EXPANDED(收录号:WOS:001678318200001)】；

基金：This study was financially supported by the National Natural Science Foun-dation of China (No. U22B20141, 22578281, 22508121, and 22478239)and Shanghai Sailing Program of China (No. 23YF1409200).

语种：英文

外文关键词：computational fluid dynamics; fixed-bed reactor; hydrocracking; molecular management; reaction kinetics

摘要：This study integrates computational fluid dynamics (CFD) with molecular-level reaction kinetics (MRK) to develop a three-dimensional model for industrial fixed-bed hydrocracking of light cycle oil. Validated with industrial data, the model accurately predicts product yields and molecular contents. This three-dimensional model simulates the distributions of concentration, temperature, and velocity fields within the reactor under the coupled effects of multiple factors such as reaction, heat transfer, and mass transfer. It predicts potential local hot spots and identifies the root causes, such as reactor geometry, cold hydrogen injection rate, and chemical reactions. The CFD-MRK framework successfully tracks the evolution of product distribution, hydrocarbon composition, and individual molecule content along the reactor. Furthermore, the model identifies boundary-pushing operating conditions constrained by reactor performance and molecular metrics, thereby enhancing cost-effectiveness. The CFD-MRK methodology presents a promising numerical tool for optimizing reactor configurations and catalyst packing strategies, while enabling molecular-level management of reaction processes.