摘要：In this presented work, a heavy petroleum fluid catalytic cracking (FCC) process model based on the use of a hybrid structural unit and bond-electron matrix (SU-BEM) framework on a molecular level has been developed. The SU-BEM uses a simplified structural unit to represent the petroleum's molecular structure and chemical conversion, while retaining substantial details regarding atom-connectivity. The chemical reaction information from the FCC unit was characterized in terms of reaction rules, indicating the conversion between structural units. After implementing via iteration the reaction rules on feedstock molecules, a complex molecular reaction network was created, containing all the primary product molecules (~3,800) and the reactions (~7,500). Next, the process mathematical model was built, including the micro-kinetic model and the FCC unit reactor model. For validation purposes, the product yield was selected as a predicted variable. Following a parameter estimation procedure, a good agreement between the calculated and experimental values was observed.
© 2020 American Institute of Chemical Engineers

ISSN号：0001-1541

卷、期、页：v 67,n 1,

发表日期：2021-01-01

影响因子：3.518800

期刊分区（SCI为中科院分区）：二区

收录情况：SCIE（科学引文索引网络版）

发表期刊名称：AIChE Journal

通讯作者：陈政宇,封松

第一作者：张霖宙,王刚,史权,许志明,赵锁奇,徐春明

论文类型：期刊论文

论文概要：陈政宇,封松,张霖宙,王刚,史权,许志明,赵锁奇,徐春明，Molecular-level kinetic modeling of heavy oil fluid catalytic cracking process based on hybrid structural unit and bond-electron matrix，AIChE Journal，2021，v 67,n 1,

论文题目：Molecular-level kinetic modeling of heavy oil fluid catalytic cracking process based on hybrid structural unit and bond-electron matrix