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首页> 外文期刊>Combustion and Flame >Updated yields of nitrogenated species in flames of ammonia/benzene via introducing an aniline sub-mechanism
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Updated yields of nitrogenated species in flames of ammonia/benzene via introducing an aniline sub-mechanism

机译：通过引入苯胺亚机制，更新了氨/苯的火焰中的氮物质产量

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Ammonia and cyclic aromatic compounds are principal products from combustion of various fractions of biomass. Yet, kinetic mechanistic models on formation of NOx from biomass de-couple the oxidation mechanism of ammonia from that of aromatic molecules. Literature kinetic models do not consider a plausible formation of aniline as the initial product from the interaction of amine radicals and benzene molecules (as the simplest aromatic molecule). Such reaction acts a sink for NH2 radicals, and thus may alter the yields of NOx and HCN. To fill in this gap, this study reports production pathways of aniline from NH2 + benzene reactions, maps out unimolecular decomposition pathways of aniline and its derived anilino radical into, and explores the effect of the title reaction on the yields of small nitrogenated species from co-combustion of ammonia and benzene. We find that anilino radical to preferentially decompose into iso-HNC and a cyclopentadienyl radical. The resonance-stabilized structure of the anilino radical en-ables it to undergo bimolecular reaction with the aniline molecule to generate N-analogous compounds of dioxins, namely diphenylamine, carbazole, and phenazine. Detail kinetic modeling discloses that de-composition of aniline initiates at 1100 K with ammonia and HCN signify the most abundant N-bearing species at intermediates and high temperatures, respectively. Introducing the newly constructed aniline sub-mechanism in NOx + benzene kinetic model from the literature (i.e., CERCK model) alters predicted concentrations of principal N species within factors of 1.2-2 between 1100-1300 K. It is hoped that re-action rate constants and mechanistic pathways presented herein to improve the predictive performance of kinetic models that address NOx and HCN emission from flames of ammonia and aromatic-containing fuels in general. (C) 2021 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
机译：氨和环状芳族化合物是来自生物质各种燃烧的主要产品。然而，从生物量脱糖中形成NOx的动力学模型与芳烃分子氨的氧化机理。文学动力学模型不考虑苯胺的合理形成作为胺基团和苯分子的相互作用（作为最简单的芳族分子）的初始产品。这种反应作用于NH2基团的水槽，因此可以改变NOx和HCN的产率。为了填补这一差距，本研究报告了来自NH2 +苯反应的苯胺的生产途径，将苯胺的单分子分解途径映射到苯胺的单分子分解途径，并探讨了标题反应对来自CO的小氮物种产量的影响 - 氨和苯的组织。我们发现anilino自由基优先分解成ISO-HNC和环戊二烯基。苯ILINO的共振稳定结构与苯胺分子进行双分子反应，以产生二恶蛋白的N类化合物，即二苯胺，咔唑和苯脲。细节动力学造型公开了苯胺的脱硫在1100 k中引发氨基，分别在中间体和高温下表示最丰富的N轴承物种。从文献（即CERCK模型）中介绍​​NOx +苯动力学模型中的新构建的苯胺副机制（即CERCK模型）在1100-1300K之间的因素中改变了主要的主要N种类的预测浓度。希望重新动作率本文呈现的常数和机械途径，以改善动力学模型的预测性能，其通过一般而言地解决了氨和含芳族燃料的火焰的NOx和HCN排放。 （c）2021燃烧研究所。由elsevier Inc.保留所有权利发布。

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