化工学报2025，Vol.76Issue(12)：6465-6476,12.DOI:10.11949/0438-1157.20250732
基于催化重整分子级模型的物质流量分析方法
Substance flow analysis method based on molecular-level model for catalytic reforming process
陶一 1张晨 1朱洪翔 2邱彤1
作者信息
- 1. 清华大学化学工程系,北京 100084
- 2. 中石化(大连)石油化工研究院有限公司,辽宁大连 116041
- 折叠
摘要
Abstract
Catalytic reforming is an important refining process for improving gasoline octane number and producing high-value-added aromatics and hydrogen.Studying the molecular-level reactions and material transformations in the catalytic reforming conversion process is of great significance.This study developed a molecular-level model for catalytic reforming process by molecular reconstruction and comprehensive reaction network construction method,with calculated product mass fractions within±1％absolute error across the measured temperature and pressure ranges.Based on this,the substance flow analysis method was presented.First,molecular and kinetic information in the reaction network was converted into structure matrix.And then a system of linear equations was established to quantitatively describe transformation of substance through reactions.Patterns of molecule transformation were analyzed in terms of single reaction,key components and grouped types of reaction and molecules.And roles of these parts were examined in the complete catalytic reforming reaction system.A visualization method combining the multi-scale network structure figure with the reaction-substance flow Sankey figure was presented.The transformation relationships and importance comparison of substance flows between key components,as well as between different types of hydrocarbons and reactions,were clearly and intuitively presented and analyzed.Furthermore,this work investigated the variation trends in substance flow within catalytic reforming reaction system under different temperatures and pressures,explaining influence of operating conditions on product composition from the perspective of molecular-level reaction.Substance flow analysis method established a connection between microscopic substance flow and macroscopic reaction mechanisms.This study focused on key information of reaction network,and provided reliable support for investigation of reaction mechanisms and optimization of industrial processes.关键词
动力学模型/优化/系统工程/催化重整/分子级/反应网络/物质流量Key words
kinetic modeling/optimization/systems engineering/catalytic reforming/molecular-level/reaction network/substance flow分类
化学化工引用本文复制引用
陶一,张晨,朱洪翔,邱彤..基于催化重整分子级模型的物质流量分析方法[J].化工学报,2025,76(12):6465-6476,12.
