Guoxing Li , Hao Chen , Yipu Zhang , Hongming Xu , Mingbo Niu , Chuang Yang
{"title":"建立了气相和超临界水中高压乙醇氧化动力学模型","authors":"Guoxing Li , Hao Chen , Yipu Zhang , Hongming Xu , Mingbo Niu , Chuang Yang","doi":"10.1016/j.supflu.2023.106025","DOIUrl":null,"url":null,"abstract":"<div><p><span><span>The present study aims to develop a detailed chemical kinetic model for high-pressure ethanol </span>oxidation<span> in the gas phase and supercritical<span> water (SCW). Kinetic parameters for key elementary reactions involving HO</span></span></span><sub>2</sub> and CH<sub>3</sub><span>OO radicals were updated, deriving from a careful analysis of ignition delay data or analogy. The model performance is validated comprehensively by comparison to a wide variety of recent experimental data from both gas-phase and SCW conditions. The model predicted ignition delay times and speciation measurements (15–60 bar) in the gas phase fairly well. Additionally, the model showed satisfactory performance in reproducing the species concentration profiles at SCW conditions. A comparative kinetic analysis was further conducted to investigate the characteristic differences and similarities of ethanol oxidation at the two conditions. The results indicated SCW lowered the onset temperature for ethanol ignition and facilitated the ethanol oxidation rate, but did not introduce additional oxidation pathways.</span></p></div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"201 ","pages":"Article 106025"},"PeriodicalIF":3.4000,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Development of a detailed kinetic model for high-pressure ethanol oxidation in gas phase and supercritical water\",\"authors\":\"Guoxing Li , Hao Chen , Yipu Zhang , Hongming Xu , Mingbo Niu , Chuang Yang\",\"doi\":\"10.1016/j.supflu.2023.106025\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p><span><span>The present study aims to develop a detailed chemical kinetic model for high-pressure ethanol </span>oxidation<span> in the gas phase and supercritical<span> water (SCW). Kinetic parameters for key elementary reactions involving HO</span></span></span><sub>2</sub> and CH<sub>3</sub><span>OO radicals were updated, deriving from a careful analysis of ignition delay data or analogy. The model performance is validated comprehensively by comparison to a wide variety of recent experimental data from both gas-phase and SCW conditions. The model predicted ignition delay times and speciation measurements (15–60 bar) in the gas phase fairly well. Additionally, the model showed satisfactory performance in reproducing the species concentration profiles at SCW conditions. A comparative kinetic analysis was further conducted to investigate the characteristic differences and similarities of ethanol oxidation at the two conditions. The results indicated SCW lowered the onset temperature for ethanol ignition and facilitated the ethanol oxidation rate, but did not introduce additional oxidation pathways.</span></p></div>\",\"PeriodicalId\":17078,\"journal\":{\"name\":\"Journal of Supercritical Fluids\",\"volume\":\"201 \",\"pages\":\"Article 106025\"},\"PeriodicalIF\":3.4000,\"publicationDate\":\"2023-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Supercritical Fluids\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0896844623001894\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Supercritical Fluids","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0896844623001894","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Development of a detailed kinetic model for high-pressure ethanol oxidation in gas phase and supercritical water
The present study aims to develop a detailed chemical kinetic model for high-pressure ethanol oxidation in the gas phase and supercritical water (SCW). Kinetic parameters for key elementary reactions involving HO2 and CH3OO radicals were updated, deriving from a careful analysis of ignition delay data or analogy. The model performance is validated comprehensively by comparison to a wide variety of recent experimental data from both gas-phase and SCW conditions. The model predicted ignition delay times and speciation measurements (15–60 bar) in the gas phase fairly well. Additionally, the model showed satisfactory performance in reproducing the species concentration profiles at SCW conditions. A comparative kinetic analysis was further conducted to investigate the characteristic differences and similarities of ethanol oxidation at the two conditions. The results indicated SCW lowered the onset temperature for ethanol ignition and facilitated the ethanol oxidation rate, but did not introduce additional oxidation pathways.
期刊介绍：
The Journal of Supercritical Fluids is an international journal devoted to the fundamental and applied aspects of supercritical fluids and processes. Its aim is to provide a focused platform for academic and industrial researchers to report their findings and to have ready access to the advances in this rapidly growing field. Its coverage is multidisciplinary and includes both basic and applied topics.
Thermodynamics and phase equilibria, reaction kinetics and rate processes, thermal and transport properties, and all topics related to processing such as separations (extraction, fractionation, purification, chromatography) nucleation and impregnation are within the scope. Accounts of specific engineering applications such as those encountered in food, fuel, natural products, minerals, pharmaceuticals and polymer industries are included. Topics related to high pressure equipment design, analytical techniques, sensors, and process control methodologies are also within the scope of the journal.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
