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Simulation of the effect of coke deposition on the diffusion of methane in zeolite ZSM-5
Li, Yanping1,2,3; Zhang, Chenglong3,4; Li, Chengxiang3; Liu, Zhicheng5; Ge, Wei2,3,4
2017-07-15
Source PublicationCHEMICAL ENGINEERING JOURNAL
ISSN1385-8947
Volume320Pages:458-467
Abstract

Coke deposition is one of the main reasons for catalyst deactivation, which is often associated with coverage of the active sites and diffusion restrictions. In this article, the self-diffusion coefficient of methane in ZSM-5 (MFI) with different amounts of coke is studied through molecular dynamics simulation combining hard-sphere and pseudo-particle modeling at a gas loading of 4 molecules per unit cell at 723 K. The T12 tetrahedral sites are considered as the possible coke deposition sites at which the pore is blocked. It is shown that the self-diffusion coefficient of methane in ZSM-5 without coke (D-0) is approximately 7.0 x 10(-9) m(2)/s. Two coke distribution models are proposed to simulate the actual process of coke formation. At the initial stage of coke deposition, the coke with uniform distribution has little influence on the diffusion process. Once the coke deposits are randomly concentrated on some sites and a few pores are therefore completely blocked, the coke has a significant influence on the self-diffusion coefficient, which decreases to 37.0% of D-0 almost linearly with increasing coke amount to 20%. The distribution of coke deposition is the result of the coupling of reaction and diffusion processes. These results may be useful for understanding the reaction-diffusion coupling mechanism of the catalyst deactivation. (C) 2017 Elsevier B.V. All rights reserved.

KeywordCoke Deposition Diffusion Molecular Simulation Zeolite Zsm-5 Pseudo-particle Modeling
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1016/j.cej.2017.03.055
Indexed BySCI
Language英语
WOS KeywordMolecular-dynamics Simulation ; Transport-properties ; Perturbation-theory ; Fluids ; Conversion ; Selectivity ; Silicalite ; Catalysts ; Propane ; Ethane
WOS Research AreaEngineering
WOS SubjectEngineering, Environmental ; Engineering, Chemical
Funding OrganizationNational Natural Science Foundation of China(21406232 ; Center for Mesoscience, Institute of Process Engineering, Chinese Academy of Sciences(COM2015A006) ; CAS Interdisciplinary Innovation Team ; 21225628 ; 91434201 ; 91434102)
WOS IDWOS:000401202200047
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/22547
Collection多相复杂系统国家重点实验室
Affiliation1.Tianjin Univ, Sch Chem Engn & Technol, Tianjin 300072, Peoples R China
2.Collaborat Innovat Ctr Chem Sci & Engn Tianjin, Tianjin 300072, Peoples R China
3.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China
4.Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing 100049, Peoples R China
5.SINOPEC, Shanghai Res Inst Petrochem Technol, Shanghai 201208, Peoples R China
Recommended Citation
GB/T 7714
Li, Yanping,Zhang, Chenglong,Li, Chengxiang,et al. Simulation of the effect of coke deposition on the diffusion of methane in zeolite ZSM-5[J]. CHEMICAL ENGINEERING JOURNAL,2017,320:458-467.
APA Li, Yanping,Zhang, Chenglong,Li, Chengxiang,Liu, Zhicheng,&Ge, Wei.(2017).Simulation of the effect of coke deposition on the diffusion of methane in zeolite ZSM-5.CHEMICAL ENGINEERING JOURNAL,320,458-467.
MLA Li, Yanping,et al."Simulation of the effect of coke deposition on the diffusion of methane in zeolite ZSM-5".CHEMICAL ENGINEERING JOURNAL 320(2017):458-467.
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