Bai, Z;
Jiang, XZ;
Luo, KH;
(2023)
Understanding mechanisms of pyridine oxidation with ozone addition via reactive force field molecular dynamics simulations.
Chemical Engineering Science
, 266
, Article 118290. 10.1016/j.ces.2022.118290.
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Abstract
Ozone assisted combustion is a promising method to control combustion, ignition and pollutant formation. In this study, we investigated the ozone behaviours in fuel-NOx control through reactive force field (ReaxFF) molecular dynamics (MD) simulations of pyridine (a main nitrogen-containing compound in coal) oxidation under different ozone concentrations. The results show that ozone enhances the pyridine combustion process and facilitates the conversion of CO to CO2 and NO to NO2. Ozone participates in the reactions with intermediates and promotes the generation of active particles like OH, HO2, HO3 and H2O2. This research reveals mechanisms, at the atomic level, for the effects of main products formation during pyridine oxidation under different levels of ozone addition. The present study provides the scientific base for the control of NOx emissions through ozone assisted combustion technology.
| Type: | Article |
|---|---|
| Title: | Understanding mechanisms of pyridine oxidation with ozone addition via reactive force field molecular dynamics simulations |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.ces.2022.118290 |
| Publisher version: | https://doi.org/10.1016/j.ces.2022.118290 |
| Language: | English |
| Additional information: | © 2022 The Author(s). Published by Elsevier Ltd. under a Creative Commons license (https://creativecommons.org/licenses/by/4.0/). |
| Keywords: | Pyridine oxidation, Ozone assisted combustion, Reactive force field, Molecular dynamicsNOx |
| 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-pp.ucl.ac.uk/id/eprint/10161506 |
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