Trans-level multi-scale simulation of porous catalytic systems: Bridging reaction kinetics and reactor performance
文献类型：期刊论文
| 作者 | Li, Chengxiang1; Xu, Ji1; Qiu, Tianhao1; Sun, Zikang1; Zhang, Haolei1,2; Ge, Wei1,2,3 |
| 刊名 | CHEMICAL ENGINEERING JOURNAL
 |
| 出版日期 | 2023-03-01 |
| 卷号 | 455页码:14 |
| ISSN号 | 1385-8947 |
| 关键词 | Multi-scale model Molecular dynamics simulation Reaction kinetics Catalyst Mesoscale |
| DOI | 10.1016/j.cej.2022.140745 |
| 英文摘要 | Multi-scale porous structures inside and/or between the catalyst pellets or particles are found in many chemical processes, where strong coupling of reaction and transport results in complex apparent reaction kinetics influ-ential to the reactor performance. Traditional continuum-based porous media models and simulation methods can hardly describe such structures and their scale effects faithfully. A trans-level multi-scale discrete compu-tational framework is hence proposed to address this complexity and implemented for an olefin catalytic cracking (OCC) process. The apparent reaction kinetics at the REV (representative elementary volume) scale is obtained by hard-sphere pseudo-particle modeling (HS-PPM), and coupled with computational fluid dynamics / discrete element method (CFD-DEM) for the reactor-level hydrodynamics via a one-dimensional (1D) finite difference scheme for particle-level diffusion. The mesoscales of the REVs and the flow networks between the particles are thus covered by the framework, which are previously described by simple average quantities in the continuum methods. The reactant conversion rate and target product selectivity obtained agree well with experimental results, while a continuum approach may give significantly different and unreasonable results. The multi-scale method is, therefore, demonstrated to be necessary and effective for bridging the intrinsic reaction kinetics with the performance of porous catalytic reactors. |
| WOS关键词 | DIFFUSION-COEFFICIENT ; MOLECULAR SIMULATION ; REACTION PATHWAYS ; 1-BUTENE ; ZEOLITE ; MODEL ; ADSORPTION ; CRACKING ; H-ZSM-5 ; METHANE |
| 资助项目 | National Natural Science Foundation of China[92034302] ; National Natural Science Foundation of China[22178347] ; National Natural Science Foundation of China[22078330] ; "Transformational Technologies for Clean Energy and Demonstration", Strategic Priority Research Program of the Chinese Academy of Sciences[XDA21030700] ; Youth Innovation Promotion Association, Chinese Academy of Sciences[2019050] |
| WOS研究方向 | Engineering |
| 语种 | 英语 |
| 出版者 | ELSEVIER SCIENCE SA |
| WOS记录号 | WOS:000905090300001 |
| 资助机构 | National Natural Science Foundation of China ; "Transformational Technologies for Clean Energy and Demonstration", Strategic Priority Research Program of the Chinese Academy of Sciences ; Youth Innovation Promotion Association, Chinese Academy of Sciences |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/56373]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Ge, Wei |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Chengxiang,Xu, Ji,Qiu, Tianhao,et al. Trans-level multi-scale simulation of porous catalytic systems: Bridging reaction kinetics and reactor performance[J]. CHEMICAL ENGINEERING JOURNAL,2023,455:14. |
| APA | Li, Chengxiang,Xu, Ji,Qiu, Tianhao,Sun, Zikang,Zhang, Haolei,&Ge, Wei.(2023).Trans-level multi-scale simulation of porous catalytic systems: Bridging reaction kinetics and reactor performance.CHEMICAL ENGINEERING JOURNAL,455,14. |
| MLA | Li, Chengxiang,et al."Trans-level multi-scale simulation of porous catalytic systems: Bridging reaction kinetics and reactor performance".CHEMICAL ENGINEERING JOURNAL 455(2023):14. |
入库方式： OAI收割
来源：过程工程研究所
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