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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
发表期刊LANGMUIR
ISSN0743-7463
卷号33期号:42页码:11804-11816
摘要

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.

文章类型Article
WOS标题词Science & Technology ; Physical Sciences ; Technology
DOI10.1021/acs.langmuir.7b02559
收录类别SCI
语种英语
关键词[WOS]ZONE II TRANSITION ; CATALYTIC CRACKING ; COMBUSTION CHARACTERISTICS ; DEACTIVATION PATHWAYS ; MOLECULAR SIMULATION ; POROUS NETWORKS ; FUEL-CELL ; TRANSPORT ; CARBON ; GAS
WOS研究方向Chemistry ; Materials Science
WOS类目Chemistry, Multidisciplinary ; Chemistry, Physical ; Materials Science, Multidisciplinary
项目资助者National 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记录号WOS:000413992700072
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/23404
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.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
推荐引用方式
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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