{"title":"Development of a Reaction–Diffusion–Convection Model and Its Application to NO Oxidation in Reactors","authors":"Yan Luo, Yu Liu","doi":"10.1021/acs.iecr.4c01864","DOIUrl":null,"url":null,"abstract":"The multiscale modeling of a reaction-transport process is an important issue in both fundamental and applied studies. We introduced a reaction–diffusion–convection model to deal with the reaction-transport process in chemical engineering by combining the reaction kinetics model, classical density functional theory (CDFT), and computational fluid dynamics (CFD). The reaction kinetic model and CDFT are unified into a differential equation, which is coupled with the CFD equation by a boundary condition. The model is applied to NO oxidation in a reactor. The multiscale model reveals the relationship between the microscopic properties and the macroscopic performance of a catalyst/reactor. We examined the dependence of conversion on adsorption strength, the shape and number of catalyst particles, and flow velocity. The multiscale prediction is consistent with the experiment, and there is a self-inhibition effect in the reaction-transport process. The model gives some insight into the design of reactors and has the potential to be applied to other reaction-transport processes.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":null,"pages":null},"PeriodicalIF":3.8000,"publicationDate":"2024-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Industrial & Engineering Chemistry Research","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1021/acs.iecr.4c01864","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The multiscale modeling of a reaction-transport process is an important issue in both fundamental and applied studies. We introduced a reaction–diffusion–convection model to deal with the reaction-transport process in chemical engineering by combining the reaction kinetics model, classical density functional theory (CDFT), and computational fluid dynamics (CFD). The reaction kinetic model and CDFT are unified into a differential equation, which is coupled with the CFD equation by a boundary condition. The model is applied to NO oxidation in a reactor. The multiscale model reveals the relationship between the microscopic properties and the macroscopic performance of a catalyst/reactor. We examined the dependence of conversion on adsorption strength, the shape and number of catalyst particles, and flow velocity. The multiscale prediction is consistent with the experiment, and there is a self-inhibition effect in the reaction-transport process. The model gives some insight into the design of reactors and has the potential to be applied to other reaction-transport processes.
期刊介绍:
ndustrial & Engineering Chemistry, with variations in title and format, has been published since 1909 by the American Chemical Society. Industrial & Engineering Chemistry Research is a weekly publication that reports industrial and academic research in the broad fields of applied chemistry and chemical engineering with special focus on fundamentals, processes, and products.