Mesoscale model for heterogeneous catalysis based on the principle of compromise in competition
文献类型：期刊论文
| 作者 | Huang, Wen Lai; Li, Jinghai |
| 刊名 | CHEMICAL ENGINEERING SCIENCE
 |
| 出版日期 | 2016-06-22 |
| 卷号 | 147期号:JUNE页码:83-90 |
| 关键词 | Mesoscale model Heterogeneous catalysis Compromise in competition Steady state Stability condition |
| ISSN号 | 0009-2509 |
| 英文摘要 | 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. |
| WOS标题词 | Science & Technology ; Technology |
| 类目[WOS] | Engineering, Chemical |
| 研究领域[WOS] | Engineering |
| 关键词[WOS] | SPATIOTEMPORAL SELF-ORGANIZATION ; SIMULATIONS ; DIFFUSION ; OXIDATION ; FLOW |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000374538300009 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/21063]  |
| 专题 | 过程工程研究所_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. |
入库方式： OAI收割
来源：过程工程研究所
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