Bai, Zhongze;
Jiang, Xi Zhuo;
Luo, Kai H;
(2022)
A reactive molecular dynamics study of NO removal by nitrogen-containing species in coal pyrolysis gas.
Proceedings of the Combustion Institute
10.1016/j.proci.2022.07.154.
(In press).
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Abstract
Coal splitting and staging is a promising technology to reduce nitrogen oxides (NOx) emissions from coal combustion through transforming nitrogenous pollutants into environmentally friendly gasses such as nitrogen (N2). During this process, the nitrogenous species in pyrolysis gas play a dominant role in NOx reduction. In this research, a series of reactive force field (ReaxFF) molecular dynamics (MD) simulations are conducted to investigate the fundamental reaction mechanisms of NO removal by nitrogen-containing species (HCN and NH3) in coal pyrolysis gas under various temperatures. The effects of temperature on the process and mechanisms of NO consumption and N2 formation are illustrated during NO reduction with HCN and NH3, respectively. Additionally, we compare the performance of NO reduction by HCN and NH3 and propose control strategies for the pyrolysis and reburn processes. The study provides new insights into the mechanisms of the NO reduction with nitrogen-containing species in coal pyrolysis gas, which may help optimize the operating parameters of the splitting and staging processes to decrease NOx emissions during coal combustion.
| Type: | Article |
|---|---|
| Title: | A reactive molecular dynamics study of NO removal by nitrogen-containing species in coal pyrolysis gas |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.proci.2022.07.154 |
| Publisher version: | https://doi.org/10.1016/j.proci.2022.07.154 |
| Language: | English |
| Additional information: | © 2022 The Author(s). Published by Elsevier Inc. on behalf of The Combustion Institute. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/) |
| Keywords: | NO reductio, nCoal pyrolysis gas, Molecular dynamics, Reactive force field |
| UCL classification: | 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 UCL > Provost and Vice Provost Offices > UCL BEAMS UCL |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10156512 |
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