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Molecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. 6. Computational Kinetics of Reactions between Hydrogen Atom and Oxygen Molecule H + O2 ⇌ HO + O and H + O2 ⇌ HO2

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dc.contributor.authorWang, C. -H.
dc.contributor.authorAllison, T. C.
dc.contributor.authorChang, S.
dc.contributor.authorLim, C.
dc.contributor.authorMasunov, A. E.
dc.date.accessioned2024-11-21T15:33:33Z
dc.date.available2024-11-21T15:33:33Z
dc.date.issued2019
dc.description.abstract© 2019 American Chemical Society.Reactions of the hydrogen atom and the oxygen molecule are among the most important ones in the hydrogen and hydrocarbon oxidation mechanisms, including combustion in a supercritical CO2 (sCO2) environment, known as oxy-combustion or the Allam cycle. Development of these energy technologies requires understanding of chemical kinetics of H + O2 ⇌ HO + O and H + O2 ⇌ HO2 in high pressures and concentrations of CO2. Here, we combine quantum treatment of the reaction system by the transition state theory with classical molecular dynamics simulation and the multistate empirical valence bonding method to treat environmental effects. Potential of mean force in the sCO2 solvent at various temperatures 1000-2000 K and pressures 100-400 atm was obtained. The reaction rate for H + O2 ⇌ HO + O was found to be pressure-independent and described by the extended Arrhenius equation 4.23 × 10-7 T-0.73 exp(-21 855.2 cal/mol/RT) cm3/molecule/s, while the reaction rate H + O2 ⇌ HO2 is pressure-dependent and can be expressed as 5.22 × 10-2 T-2.86 exp(-7247.4 cal/mol/RT) cm3/molecule/s at 300 atm.
dc.identifier.citationMolecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. 6. Computational Kinetics of Reactions between Hydrogen Atom and Oxygen Molecule H + O2 ⇌ HO + O and H + O2 ⇌ HO2 / Wang, C.-H. [et al.] // Journal of Physical Chemistry A. - 2019. - 10.1021/acs.jpca.9b08789
dc.identifier.doi10.1021/acs.jpca.9b08789
dc.identifier.urihttps://www.doi.org/10.1021/acs.jpca.9b08789
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85076528108&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000503919400014
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/19052
dc.relation.ispartofJournal of Physical Chemistry A
dc.titleMolecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. 6. Computational Kinetics of Reactions between Hydrogen Atom and Oxygen Molecule H + O2 ⇌ HO + O and H + O2 ⇌ HO2
dc.typeArticle
dspace.entity.typePublication
relation.isOrgUnitOfPublication06e1796d-4f55-4057-8d7e-bb2f3b5676f5
relation.isOrgUnitOfPublication.latestForDiscovery06e1796d-4f55-4057-8d7e-bb2f3b5676f5
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