Bai, Zhongze;
Jiang, Xi Zhuo;
Luo, Kai H;
(2023)
Effects of nitrogen-free species on NO removal performance by coal pyrolysis gas via reactive molecular dynamics simulations.
Journal of the Energy Institute
, 107
, Article 101172. 10.1016/j.joei.2023.101172.
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Abstract
Coal splitting and reburning is a promising technology to control NO emissions during coal combustion. During this process, coal pyrolysis gas is used as reburn fuel to convert NO to N2. Nitrogen-containing compounds (HCN and NH3) play dominant roles in the NO reduction performance. In this study, we investigated the influence of nitrogen-free species (CH4, CO and H2) in coal pyrolysis gas on the NO reduction by HCN and NH3 via reactive force field (ReaxFF) molecular dynamics (MD) simulations. The nitrogen distribution in products is determined and monitored during the process of NO removal by HCN and NH3 under different additives. In addition, mechanisms of NO reduction by HCN and NH3 are revealed, accounting for the changes of nitrogen distribution in the products at the atomic level. The present research provides new insights into the influence of CH4, CO and H2 on the NO reduction by HCN and NH3, which may be helpful to reduce the NOx emissions during coal combustion by optimising the nitrogen-free components of coal pyrolysis gas.
| Type: | Article |
|---|---|
| Title: | Effects of nitrogen-free species on NO removal performance by coal pyrolysis gas via reactive molecular dynamics simulations |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.joei.2023.101172 |
| Publisher version: | https://doi.org/10.1016/j.joei.2023.101172 |
| Language: | English |
| Additional information: | © 2023 The Authors. Published by Elsevier Ltd on behalf of Energy Institute under a Creative Commons license (https://creativecommons.org/licenses/by/4.0/). |
| Keywords: | NO reduction, Coal pyrolysis gas, Reactive force field molecular dynamics, Nitrogen-free additives |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Mechanical Engineering |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10163606 |
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