{"title":"利用固定床反应器中乙炔选择性加氢的反应动力学进行 CFD 建模","authors":"","doi":"10.1016/j.cherd.2024.08.011","DOIUrl":null,"url":null,"abstract":"<div><p>Selective hydrogenation of acetylene (SHA) reactions is usually performed in fixed-bed reactors (FBR). The traditional SHA kinetics, when coupled with a three-dimensional computational fluid dynamics (CFD) model, requires improvement to accurately predict SHA reaction outcomes. The SHA microdynamics, when integrated with a three-dimensional CFD model, have not been comprehensively examined. In this paper, a mathematical model based on CFD was developed to simulate the reactive flow behavior of SHA in FBR using a novel OleMax100 catalyst. In this study, a 3D catalyst bed numerical simulation of FBR with coupled microdynamics description of conjugate heat transfer and surface catalytic reaction was carried out, and the accuracy of CFD at different Reynolds numbers (Re) was verified by experimental results, which showed a high degree of agreement between the model and experimental results. The effect of the ratio of tube to pellet diameter (D/d=N) on the fluid flow characteristics and SHA reaction in the bed was investigated, and the catalyst shape was considered. The simulation results show that an increase in N significantly improves the homogeneity of the flow field and the heat and mass transfer between the phases in the FBR, which leads to an increase in the conversion efficiency of acetylene. When N was increased from 4.00 to 6.67, the conversion was enhanced by 6.7 %. Increasing the Re value affects the reactivity, and the SHA reaction exists in a reaction zone where excessive residence time exacerbates the decrease in selectivity. The adopted and novel catalyst microkinetic models can provide some theoretical guidance for the optimal design of the SHA reaction and process improvement in FBR.</p></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":null,"pages":null},"PeriodicalIF":3.7000,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"CFD modeling using reactions kinetics for selective hydrogenation for acetylene in a fixed-bed reactor\",\"authors\":\"\",\"doi\":\"10.1016/j.cherd.2024.08.011\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Selective hydrogenation of acetylene (SHA) reactions is usually performed in fixed-bed reactors (FBR). The traditional SHA kinetics, when coupled with a three-dimensional computational fluid dynamics (CFD) model, requires improvement to accurately predict SHA reaction outcomes. The SHA microdynamics, when integrated with a three-dimensional CFD model, have not been comprehensively examined. In this paper, a mathematical model based on CFD was developed to simulate the reactive flow behavior of SHA in FBR using a novel OleMax100 catalyst. In this study, a 3D catalyst bed numerical simulation of FBR with coupled microdynamics description of conjugate heat transfer and surface catalytic reaction was carried out, and the accuracy of CFD at different Reynolds numbers (Re) was verified by experimental results, which showed a high degree of agreement between the model and experimental results. The effect of the ratio of tube to pellet diameter (D/d=N) on the fluid flow characteristics and SHA reaction in the bed was investigated, and the catalyst shape was considered. The simulation results show that an increase in N significantly improves the homogeneity of the flow field and the heat and mass transfer between the phases in the FBR, which leads to an increase in the conversion efficiency of acetylene. When N was increased from 4.00 to 6.67, the conversion was enhanced by 6.7 %. Increasing the Re value affects the reactivity, and the SHA reaction exists in a reaction zone where excessive residence time exacerbates the decrease in selectivity. The adopted and novel catalyst microkinetic models can provide some theoretical guidance for the optimal design of the SHA reaction and process improvement in FBR.</p></div>\",\"PeriodicalId\":10019,\"journal\":{\"name\":\"Chemical Engineering Research & Design\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.7000,\"publicationDate\":\"2024-08-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Engineering Research & Design\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0263876224004854\",\"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}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Engineering Research & Design","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0263876224004854","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}
CFD modeling using reactions kinetics for selective hydrogenation for acetylene in a fixed-bed reactor
Selective hydrogenation of acetylene (SHA) reactions is usually performed in fixed-bed reactors (FBR). The traditional SHA kinetics, when coupled with a three-dimensional computational fluid dynamics (CFD) model, requires improvement to accurately predict SHA reaction outcomes. The SHA microdynamics, when integrated with a three-dimensional CFD model, have not been comprehensively examined. In this paper, a mathematical model based on CFD was developed to simulate the reactive flow behavior of SHA in FBR using a novel OleMax100 catalyst. In this study, a 3D catalyst bed numerical simulation of FBR with coupled microdynamics description of conjugate heat transfer and surface catalytic reaction was carried out, and the accuracy of CFD at different Reynolds numbers (Re) was verified by experimental results, which showed a high degree of agreement between the model and experimental results. The effect of the ratio of tube to pellet diameter (D/d=N) on the fluid flow characteristics and SHA reaction in the bed was investigated, and the catalyst shape was considered. The simulation results show that an increase in N significantly improves the homogeneity of the flow field and the heat and mass transfer between the phases in the FBR, which leads to an increase in the conversion efficiency of acetylene. When N was increased from 4.00 to 6.67, the conversion was enhanced by 6.7 %. Increasing the Re value affects the reactivity, and the SHA reaction exists in a reaction zone where excessive residence time exacerbates the decrease in selectivity. The adopted and novel catalyst microkinetic models can provide some theoretical guidance for the optimal design of the SHA reaction and process improvement in FBR.
期刊介绍:
ChERD aims to be the principal international journal for publication of high quality, original papers in chemical engineering.
Papers showing how research results can be used in chemical engineering design, and accounts of experimental or theoretical research work bringing new perspectives to established principles, highlighting unsolved problems or indicating directions for future research, are particularly welcome. Contributions that deal with new developments in plant or processes and that can be given quantitative expression are encouraged. The journal is especially interested in papers that extend the boundaries of traditional chemical engineering.