Huiming Sun, Song Guo, Shuyi Shen, Renming Pan, Yitao Liu, Le Wang
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Key advancements include establishing a standard modeling method identifying 11 different small molecule components, and creating predictive model libraries through combinatorial methods. This approach moves away from traditional target matching by calculating proportion coefficients for each component based on their contribution to ignition characteristics. The feasibility and accuracy of this method were validated through experiments using a microscale calorimeter (MCC), demonstrating a high correlation (0.9981) between experimental results and model predictions. This method was found particularly effective for real-time prediction of thermal hazards in high-rise building scenarios, exemplified by 2-Ethylhexyl nitrate (EHN). The paper concludes with the identification of optimal multi-component models for RDX and HMX, highlighting the significant role of hydrogen cyanide (HCN) and unsaturated hydrocarbons in these models.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"272 ","pages":"Article 113856"},"PeriodicalIF":5.8000,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Advanced simulation of combustion characteristics for hazardous nitrogenous compounds using multi-component gaseous fuels\",\"authors\":\"Huiming Sun, Song Guo, Shuyi Shen, Renming Pan, Yitao Liu, Le Wang\",\"doi\":\"10.1016/j.combustflame.2024.113856\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Nitrogen-containing compounds are widely used as raw materials or intermediates in industries such as pharmaceuticals, dyes, explosives, and plastics. However, there is a lack of reliable and effective research methods for accurately predicting the consequences of accidents involving hazardous nitrogenous chemicals. This paper presents a novel method for simulating the combustion characteristics of nitrogen-containing hazardous chemicals, such as Hexogen (RDX) and Octogen (HMX), using multi-component gaseous small molecule fuels. The method relies on a theoretical modeling approach and numerical simulation to predict the behavior of intermediate combustion products. Key advancements include establishing a standard modeling method identifying 11 different small molecule components, and creating predictive model libraries through combinatorial methods. This approach moves away from traditional target matching by calculating proportion coefficients for each component based on their contribution to ignition characteristics. The feasibility and accuracy of this method were validated through experiments using a microscale calorimeter (MCC), demonstrating a high correlation (0.9981) between experimental results and model predictions. This method was found particularly effective for real-time prediction of thermal hazards in high-rise building scenarios, exemplified by 2-Ethylhexyl nitrate (EHN). The paper concludes with the identification of optimal multi-component models for RDX and HMX, highlighting the significant role of hydrogen cyanide (HCN) and unsaturated hydrocarbons in these models.</div></div>\",\"PeriodicalId\":280,\"journal\":{\"name\":\"Combustion and Flame\",\"volume\":\"272 \",\"pages\":\"Article 113856\"},\"PeriodicalIF\":5.8000,\"publicationDate\":\"2024-11-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Combustion and Flame\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0010218024005650\",\"RegionNum\":2,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"ENERGY & FUELS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Combustion and Flame","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0010218024005650","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENERGY & FUELS","Score":null,"Total":0}
Advanced simulation of combustion characteristics for hazardous nitrogenous compounds using multi-component gaseous fuels
Nitrogen-containing compounds are widely used as raw materials or intermediates in industries such as pharmaceuticals, dyes, explosives, and plastics. However, there is a lack of reliable and effective research methods for accurately predicting the consequences of accidents involving hazardous nitrogenous chemicals. This paper presents a novel method for simulating the combustion characteristics of nitrogen-containing hazardous chemicals, such as Hexogen (RDX) and Octogen (HMX), using multi-component gaseous small molecule fuels. The method relies on a theoretical modeling approach and numerical simulation to predict the behavior of intermediate combustion products. Key advancements include establishing a standard modeling method identifying 11 different small molecule components, and creating predictive model libraries through combinatorial methods. This approach moves away from traditional target matching by calculating proportion coefficients for each component based on their contribution to ignition characteristics. The feasibility and accuracy of this method were validated through experiments using a microscale calorimeter (MCC), demonstrating a high correlation (0.9981) between experimental results and model predictions. This method was found particularly effective for real-time prediction of thermal hazards in high-rise building scenarios, exemplified by 2-Ethylhexyl nitrate (EHN). The paper concludes with the identification of optimal multi-component models for RDX and HMX, highlighting the significant role of hydrogen cyanide (HCN) and unsaturated hydrocarbons in these models.
期刊介绍:
The mission of the journal is to publish high quality work from experimental, theoretical, and computational investigations on the fundamentals of combustion phenomena and closely allied matters. While submissions in all pertinent areas are welcomed, past and recent focus of the journal has been on:
Development and validation of reaction kinetics, reduction of reaction mechanisms and modeling of combustion systems, including:
Conventional, alternative and surrogate fuels;
Pollutants;
Particulate and aerosol formation and abatement;
Heterogeneous processes.
Experimental, theoretical, and computational studies of laminar and turbulent combustion phenomena, including:
Premixed and non-premixed flames;
Ignition and extinction phenomena;
Flame propagation;
Flame structure;
Instabilities and swirl;
Flame spread;
Multi-phase reactants.
Advances in diagnostic and computational methods in combustion, including:
Measurement and simulation of scalar and vector properties;
Novel techniques;
State-of-the art applications.
Fundamental investigations of combustion technologies and systems, including:
Internal combustion engines;
Gas turbines;
Small- and large-scale stationary combustion and power generation;
Catalytic combustion;
Combustion synthesis;
Combustion under extreme conditions;
New concepts.