Reactive force field molecular dynamics simulation of pyridine combustion assisted by an electric field
Reactive force field molecular dynamics simulation of pyridine combustion assisted by an electric field
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DOI：
10.1016/j.fuel.2022.126455
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发表时间：
2023-02
期刊：
影响因子：
7.4
通讯作者：
Zhongze Bai;X. Jiang;K. Luo
中科院分区：
文献类型：
--
作者：
Zhongze Bai;X. Jiang;K. Luo
氮氧化物(NOx)的还原是燃料燃烧长期面临的挑战。电场强化燃烧是一种很有前途的降低燃烧过程中NOx排放的技术。本研究旨在研究电场对化石燃料中主要含氮化合物--吡啶燃烧过程中NOx生成的影响。考察了外加电场作用下吡啶氧化过程中主要产物(NO、NO2、N_2、CO和CO)的产率。结果表明，电场可以降低吡啶燃烧过程中的CO和NO排放。此外，从原子尺度上探讨了不同电场下吡啶氧化的反应机理，解释了主要产物在不同电场特性下的变化。这项研究填补了目前关于电场对燃料NOx排放影响的知识空白，有可能形成化石燃料燃烧过程中NOx排放的控制策略。
The reduction of nitrogen oxides (NOx) is a perennial challenge for fuel combustion. Electric field enhanced combustion is a promising technology to decrease NOx emissions during the combustion process. This study aims to investigate the effects of electric field on fuel-NOx formation during pyridine (the main nitrogen-containing compounds in fossil fuels) combustion. The yields of main products (NO, NO2, N2, CO and CO2) are investigated during pyridine oxidation with external electric field imposed. Results indicate that electric field can reduce emissions (CO and NO) during pyridine combustion. Moreover, the reaction mechanisms of pyridine oxidation under different electric fields are explored at atomic scales, which provides an explanation for the changes of main products at varying electric field characteristics. This study fills the current knowledge gaps concerning the electric field influence on fuel-NOx emissions, which has the potential to form control strategies for NOx emissions during fossil fuel combustion.