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Quasiclassical study of a termolecular reaction: Application to the HO2 collisional stabilization process

2022Journal article Restricted access
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dc.contributor.authorMogo, César
dc.contributor.authorBrandão, João
dc.contributor.authorWang, Wenli
dc.contributor.authorCoelho, Daniela
dc.contributor.authorRio, Carolina
dc.date.accessioned2022-09-19T12:13:07Z
dc.date.available2022-09-19T12:13:07Z
dc.date.issued2022
dc.description.abstractWe present a multiprocess reaction dynamics program to study the termination reaction H + O-2 + M -> HO2 + M, one main uncertainty source in hydrogen combustion studies. We simulate the behavior of a mixture of hydrogen atoms and oxygen molecules at different conditions of temperature and pressure, using classical mechanics and accurate Potential Energy Surfaces. In this simulation we treat all the reaction channels, including the stabilization step, in the same dynamical procedure. The contribution of the collisional effects on all the reactions is also accounted for. Following the fate of the excited HO2* radical, we analyze the collisional stabilization and estimate the kinetic parameters of the involved reactions. A Lindemann-Hinshelwood type reaction scheme is shown to be able to describe the kinetics of this reaction as a function of pressure and temperature. This way, we propose a procedure to directly study termolecular reactions.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.doi10.1016/j.comptc.2022.113614pt_PT
dc.identifier.issn2210-271X
dc.identifier.urihttp://hdl.handle.net/10400.1/18261
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherElsevierpt_PT
dc.relationHydrogen combustion dynamics
dc.subjectHydrogen combustionpt_PT
dc.subjectTermolecular reactionspt_PT
dc.subjectHO2 collisional stabilizationpt_PT
dc.subjectMultiple reaction dynamicspt_PT
dc.titleQuasiclassical study of a termolecular reaction: Application to the HO2 collisional stabilization processpt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleHydrogen combustion dynamics
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC%2FQUI-QUI%2F100089%2F2008/PT
oaire.citation.startPage113614pt_PT
oaire.citation.titleComputational and Theoretical Chemistrypt_PT
oaire.citation.volume1209pt_PT
oaire.fundingStream3599-PPCDT
person.familyNameMogo
person.familyNameAranda Brandão
person.familyNameWang
person.familyNameCoelho
person.familyNameRio
person.givenNameCésar
person.givenNameJoão
person.givenNameWenli
person.givenNameDaniela
person.givenNameCarolina
person.identifier.ciencia-id781A-2409-6AE6
person.identifier.ciencia-id201A-6CB8-348B
person.identifier.ciencia-idFB1F-BEF0-E41B
person.identifier.ciencia-id041C-CEBA-D023
person.identifier.orcid0000-0003-3017-7168
person.identifier.orcid0000-0001-9741-2762
person.identifier.orcid0000-0003-3313-9511
person.identifier.orcid0000-0001-7606-3479
person.identifier.orcid0000-0001-5018-6542
person.identifier.ridE-7713-2012
person.identifier.ridE-3358-2012
person.identifier.ridE-2940-2012
person.identifier.scopus-author-id37661786800
person.identifier.scopus-author-id6701614002
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsrestrictedAccesspt_PT
rcaap.typearticlept_PT
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relation.isAuthorOfPublication4c4f533f-345a-485b-a26b-a30458ae2138
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