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dc.contributor.authorGrajales Gonzalez, Edwing
dc.contributor.authorMonge Palacios, Manuel
dc.contributor.authorSarathy, Mani
dc.date.accessioned2021-05-04T09:53:15Z
dc.date.available2021-05-04T09:53:15Z
dc.date.issued2021-04-30
dc.date.submitted2021-02-03
dc.identifier.citationGrajales-González, E., Monge-Palacios, M., & Sarathy, S. M. (2021). Atomistic simulations of syngas oxy-combustion in supercritical CO2. Journal of CO2 Utilization, 49, 101554. doi:10.1016/j.jcou.2021.101554
dc.identifier.issn2212-9820
dc.identifier.doi10.1016/j.jcou.2021.101554
dc.identifier.urihttp://hdl.handle.net/10754/669082
dc.description.abstractThe growing energy demand worldwide is currently supplied by the direct use of fossil fuels, which are limited in nature and represent an environmental concern. Syngas/oxy-combustion technologies have become popular due to recent advances in carbon capture and storage and the possibility to avoid NOX formation by replacing N2 with supercritical CO2. However, the successful implementation of these systems faces several drawbacks: variability in syngas composition and lack of understanding of the chemical kinetics at elevated temperature and pressures in the presence of CO2. In this work, we carried out a molecular dynamics study of syngas oxy-combustion using ReaxFF force field. Three main initiation reactions were identified: H2 + O2 → HO2 + H, H2 → H + H, and CO2 → CO + O, with the last being dominant at high temperatures and high concentrations of CO2. We also found that increasing the initial CO2 concentration and decreasing that of O2 delays ignition. However, for enriched CO2 mixtures, this substrate exerts a catalytic effect in the reactions H2 → H + H and H2O → OH + H by forming the intermediate HCO2. In the absence of initial CO2, formyl radical (HCO) chemistry is lacking due to the prominent consumption of H species by molecular oxygen via O2 + H → OH + O and H + O2 (+M) → HO2 (+M). However, we observed the association between HCO and OH radicals to form stable formic acid, a reaction not implemented in syngas mechanisms.
dc.description.sponsorshipThis work was supported by King Abdullah University of Science and Technology (KAUST), Office of Sponsored Research (OSR) under Award No. OSR-2016-CRG5-3022. We thank the resources of the Supercomputing Laboratory at KAUST.
dc.publisherElsevier BV
dc.relation.urlhttps://linkinghub.elsevier.com/retrieve/pii/S2212982021001219
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Journal of CO2 Utilization. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of CO2 Utilization, [49, , (2021-04-30)] DOI: 10.1016/j.jcou.2021.101554 . © 2021. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleAtomistic simulations of syngas oxy-combustion in supercritical CO2
dc.typeArticle
dc.contributor.departmentChemical Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentClean Combustion Research Center
dc.identifier.journalJournal of CO2 Utilization
dc.rights.embargodate2023-04-30
dc.eprint.versionPost-print
dc.identifier.volume49
dc.identifier.pages101554
kaust.personGrajales Gonzalez, Edwing
kaust.personMonge Palacios, Manuel
kaust.personSarathy, Mani
kaust.grant.numberOSR-2016-CRG5-3022
dc.date.accepted2021-04-17
kaust.acknowledged.supportUnitCRG
kaust.acknowledged.supportUnitOffice of Sponsored Research (OSR)
kaust.acknowledged.supportUnitSupercomputing Laboratory at KAUST


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