CAS OpenIR  > 多相复杂系统国家重点实验室
Mesoscale model for heterogeneous catalysis based on the principle of compromise in competition
Huang, Wen Lai; Li, Jinghai
2016-06-22
发表期刊CHEMICAL ENGINEERING SCIENCE
ISSN0009-2509
卷号147期号:JUNE页码:83-90
摘要Heterogeneous catalysis is vital in modern industries, and its basic problems always attract intense academic interest. The heterogeneous distributions of adsorbates on catalyst surfaces violate the mean field assumption and relevant macroscopic models. On the other end, microscopic models are commonly unacceptable for practical spatiotemporal scales. Therefore, mesoscale models are especially desirable, which capture the essential structural features at the mesoscale with acceptable computational cost. The present work proposed a new mesoscale model for heterogeneous catalysis, based on conservation relationships and a stability condition that was built from the principle of compromise in competition. In the conservation equations variables accounting for structural heterogeneity are incorporated, and thus the equations are not closed, so a stability condition is necessary to act as an additional constraint. Following the principle of compromise in competition, two structural quantities are identified, which exhibit mutually competing tendencies, roughly corresponding to two competing mechanisms, and depending on various kinetic processes. A combination (reflecting the compromise) of these two tendencies forms the additional constraint to close the conservation equations. The relative dominance of the two tendencies can be described more accurately via including kinetic constants. Since there is no time in this model, the steady states (including structural and apparent quantities) can be achieved readily with no need of time evolution, and thus the computational cost may be even lower than that of macroscopic models. Results in various cases have been compared with those of kinetic Monte Carlo simulations. (C) 2016 Elsevier Ltd. All rights reserved.
关键词Mesoscale Model Heterogeneous Catalysis Compromise In Competition Steady State Stability Condition
文章类型Article
WOS标题词Science & Technology ; Technology
DOI10.1016/j.ces.2016.03.019
收录类别SCI
语种英语
关键词[WOS]SPATIOTEMPORAL SELF-ORGANIZATION ; SIMULATIONS ; DIFFUSION ; OXIDATION ; FLOW
WOS研究方向Engineering
WOS类目Engineering, Chemical
项目资助者National Natural Science Foundation of China(91334102 ; Research Center for Mesoscience at Institute of Process Engineering, Chinese Academy of Sciences(COM2015A002) ; 91534104)
WOS记录号WOS:000374538300009
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/21063
专题多相复杂系统国家重点实验室
作者单位Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, POB 353, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714
Huang, Wen Lai,Li, Jinghai. Mesoscale model for heterogeneous catalysis based on the principle of compromise in competition[J]. CHEMICAL ENGINEERING SCIENCE,2016,147(JUNE):83-90.
APA Huang, Wen Lai,&Li, Jinghai.(2016).Mesoscale model for heterogeneous catalysis based on the principle of compromise in competition.CHEMICAL ENGINEERING SCIENCE,147(JUNE),83-90.
MLA Huang, Wen Lai,et al."Mesoscale model for heterogeneous catalysis based on the principle of compromise in competition".CHEMICAL ENGINEERING SCIENCE 147.JUNE(2016):83-90.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
Mesoscale model for (5134KB)期刊论文出版稿开放获取CC BY-NC-SA浏览 请求全文
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
[Huang, Wen Lai]的文章
[Li, Jinghai]的文章
百度学术
百度学术中相似的文章
[Huang, Wen Lai]的文章
[Li, Jinghai]的文章
必应学术
必应学术中相似的文章
[Huang, Wen Lai]的文章
[Li, Jinghai]的文章
相关权益政策
暂无数据
收藏/分享
文件名: Mesoscale model for heterogeneous catalysis based on the principle of compromise in competition.pdf
格式: Adobe PDF
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。