{"title":"描述基于tmp的火焰抑制的骨架/全局机制的开发和验证","authors":"Pabitra Badhuk, R. Ravikrishna","doi":"10.1080/13647830.2022.2090443","DOIUrl":null,"url":null,"abstract":"Phosphorus-based chemical compounds such as trimethylphosphate (TMP) and dimethylmethylphosphonate (DMMP) are widely used as fire suppressants. The detailed chemical kinetic mechanism by Jayaweera et al. [1] is frequently used to describe the flame inhibition process. The elementary reaction steps can be categorised into inhibitor molecule decomposition steps and radical recombination steps. The present work shows that the inhibitor decomposition process can be adequately represented by a single irreversible step for TMP. Subsequently, graph-based mechanism reduction techniques and sensitivity analysis are employed to extract the key catalytic inhibition reactions. The resultant skeletal kinetic mechanism consists of 4 species and 7 reactions. The present work also proposes a global mechanism containing 3 species and 3 reactions. In the global model, flame inhibition is described by a 2-step model. These models are validated in premixed and diffusion flame environments. Excellent agreement with the experimental measurements and detailed model predictions are obtained. Development of the skeletal/global models reduces the computational time by around 82% compared to the detailed model.","PeriodicalId":50665,"journal":{"name":"Combustion Theory and Modelling","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2022-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Development and validation of skeletal/global mechanisms describing TMP-based flame inhibition\",\"authors\":\"Pabitra Badhuk, R. Ravikrishna\",\"doi\":\"10.1080/13647830.2022.2090443\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Phosphorus-based chemical compounds such as trimethylphosphate (TMP) and dimethylmethylphosphonate (DMMP) are widely used as fire suppressants. The detailed chemical kinetic mechanism by Jayaweera et al. [1] is frequently used to describe the flame inhibition process. The elementary reaction steps can be categorised into inhibitor molecule decomposition steps and radical recombination steps. The present work shows that the inhibitor decomposition process can be adequately represented by a single irreversible step for TMP. Subsequently, graph-based mechanism reduction techniques and sensitivity analysis are employed to extract the key catalytic inhibition reactions. The resultant skeletal kinetic mechanism consists of 4 species and 7 reactions. The present work also proposes a global mechanism containing 3 species and 3 reactions. In the global model, flame inhibition is described by a 2-step model. These models are validated in premixed and diffusion flame environments. Excellent agreement with the experimental measurements and detailed model predictions are obtained. Development of the skeletal/global models reduces the computational time by around 82% compared to the detailed model.\",\"PeriodicalId\":50665,\"journal\":{\"name\":\"Combustion Theory and Modelling\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2022-06-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Combustion Theory and Modelling\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1080/13647830.2022.2090443\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"ENERGY & FUELS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Combustion Theory and Modelling","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1080/13647830.2022.2090443","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"ENERGY & FUELS","Score":null,"Total":0}
引用次数: 0
摘要
以磷为基础的化合物,如三甲基磷酸盐(TMP)和二甲基膦酸盐(DMMP)被广泛用作灭火剂。Jayaweera et al.[1]详细的化学动力学机理常被用来描述抑焰过程。基本反应步骤可分为抑制剂分子分解步骤和自由基重组步骤。本研究表明,缓蚀剂的分解过程可以用一个不可逆的步骤来充分表征。随后,采用基于图的机理还原技术和灵敏度分析提取关键的催化抑制反应。生成的骨架动力学机制由4种物质和7种反应组成。本工作还提出了一个包含3种物质和3种反应的全局机制。在全局模型中,火焰抑制用两步模型来描述。这些模型在预混火焰和扩散火焰环境下得到了验证。与实验测量结果和详细的模型预测结果非常吻合。与详细模型相比,骨架/全局模型的开发减少了约82%的计算时间。
Development and validation of skeletal/global mechanisms describing TMP-based flame inhibition
Phosphorus-based chemical compounds such as trimethylphosphate (TMP) and dimethylmethylphosphonate (DMMP) are widely used as fire suppressants. The detailed chemical kinetic mechanism by Jayaweera et al. [1] is frequently used to describe the flame inhibition process. The elementary reaction steps can be categorised into inhibitor molecule decomposition steps and radical recombination steps. The present work shows that the inhibitor decomposition process can be adequately represented by a single irreversible step for TMP. Subsequently, graph-based mechanism reduction techniques and sensitivity analysis are employed to extract the key catalytic inhibition reactions. The resultant skeletal kinetic mechanism consists of 4 species and 7 reactions. The present work also proposes a global mechanism containing 3 species and 3 reactions. In the global model, flame inhibition is described by a 2-step model. These models are validated in premixed and diffusion flame environments. Excellent agreement with the experimental measurements and detailed model predictions are obtained. Development of the skeletal/global models reduces the computational time by around 82% compared to the detailed model.
期刊介绍:
Combustion Theory and Modelling is a leading international journal devoted to the application of mathematical modelling, numerical simulation and experimental techniques to the study of combustion. Articles can cover a wide range of topics, such as: premixed laminar flames, laminar diffusion flames, turbulent combustion, fires, chemical kinetics, pollutant formation, microgravity, materials synthesis, chemical vapour deposition, catalysis, droplet and spray combustion, detonation dynamics, thermal explosions, ignition, energetic materials and propellants, burners and engine combustion. A diverse spectrum of mathematical methods may also be used, including large scale numerical simulation, hybrid computational schemes, front tracking, adaptive mesh refinement, optimized parallel computation, asymptotic methods and singular perturbation techniques, bifurcation theory, optimization methods, dynamical systems theory, cellular automata and discrete methods and probabilistic and statistical methods. Experimental studies that employ intrusive or nonintrusive diagnostics and are published in the Journal should be closely related to theoretical issues, by highlighting fundamental theoretical questions or by providing a sound basis for comparison with theory.