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Simulation Study on the Reaction-Diffusion Coupling in Simple Pore Structures
Li, Yanping1,2,3; Zhao, Mingcan2,4; Li, Chengxiang2; Ge, Wei2,3,4
2017-10-24
Source PublicationLANGMUIR
ISSN0743-7463
Volume33Issue:42Pages:11804-11816
Abstract

Most porous media (just like catalyst pellets) have complicated pore structures, and understanding the coupling of the diffusion and reaction processes in these pores is very important for improving their performance. In this work, a diffusion factor (D) and a reaction factor (R) are proposed to quantitatively describe the diffusion and reaction performance in these pores respectively at molecular level. The yield in unit time is used to quantify their productivity and is expressed as the product of D and R. Molecular dynamic simulations with the hard-sphere algorithm are carried out to study the reaction-diffusion coupling in several simple pore structures with the same volume, such as straight, T-shaped, and cross-shaped pores. The reaction formula based on activation energy is given for a simple irreversible reaction process from A to B. In terms of the proposed factors, D and R, analysis on the simulation results shows clearly that the overall productivity of these pore structures depends on the competition of D and R, which are both determined by the size and shape of the pore structures. The results demonstrate the effectiveness of the simulation approach used for evaluating the performance of the simple pore structures for simple reactions and the potential of its application in more complicated and practical cases. It also suggests the effectiveness of the proposed factors, D and R, for charactering the diffusion and reaction processes at molecular level.

SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1021/acs.langmuir.7b02559
Indexed BySCI
Language英语
WOS KeywordZONE II TRANSITION ; CATALYTIC CRACKING ; COMBUSTION CHARACTERISTICS ; DEACTIVATION PATHWAYS ; MOLECULAR SIMULATION ; POROUS NETWORKS ; FUEL-CELL ; TRANSPORT ; CARBON ; GAS
WOS Research AreaChemistry ; Materials Science
WOS SubjectChemistry, Multidisciplinary ; Chemistry, Physical ; Materials Science, Multidisciplinary
Funding OrganizationNational Natural Science Foundation of China(2146232 ; Chinese Academy of Sciences(QYZDJ-SSW-JSC029) ; Center for Mesoscience, Institute of Process Engineering, Chinese Academy of Sciences(COM2015A006) ; CAS Interdisciplinary Innovation Team ; 21225628 ; 91434201 ; 91434102)
WOS IDWOS:000413992700072
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/23404
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.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
3.Collaborat Innovat Ctr Chem Sci & Engn Tianjin, Tianjin 300072, Peoples R China
4.Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Li, Yanping,Zhao, Mingcan,Li, Chengxiang,et al. Simulation Study on the Reaction-Diffusion Coupling in Simple Pore Structures[J]. LANGMUIR,2017,33(42):11804-11816.
APA Li, Yanping,Zhao, Mingcan,Li, Chengxiang,&Ge, Wei.(2017).Simulation Study on the Reaction-Diffusion Coupling in Simple Pore Structures.LANGMUIR,33(42),11804-11816.
MLA Li, Yanping,et al."Simulation Study on the Reaction-Diffusion Coupling in Simple Pore Structures".LANGMUIR 33.42(2017):11804-11816.
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