CAS OpenIR  > 多相复杂系统国家重点实验室
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
发表期刊CHEMICAL ENGINEERING JOURNAL
ISSN1385-8947
卷号320页码:458-467
摘要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.
关键词Coke Deposition Diffusion Molecular Simulation Zeolite Zsm-5 Pseudo-particle Modeling
文章类型Article
WOS标题词Science & Technology ; Technology
DOI10.1016/j.cej.2017.03.055
收录类别SCI
语种英语
关键词[WOS]MOLECULAR-DYNAMICS SIMULATION ; TRANSPORT-PROPERTIES ; PERTURBATION-THEORY ; FLUIDS ; CONVERSION ; SELECTIVITY ; SILICALITE ; CATALYSTS ; PROPANE ; ETHANE
WOS研究方向Engineering
WOS类目Engineering, Environmental ; Engineering, Chemical
项目资助者National 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记录号WOS:000401202200047
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/22547
专题多相复杂系统国家重点实验室
作者单位1.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
推荐引用方式
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.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Li, Yanping]的文章
[Zhang, Chenglong]的文章
[Li, Chengxiang]的文章
百度学术
百度学术中相似的文章
[Li, Yanping]的文章
[Zhang, Chenglong]的文章
[Li, Chengxiang]的文章
必应学术
必应学术中相似的文章
[Li, Yanping]的文章
[Zhang, Chenglong]的文章
[Li, Chengxiang]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。