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dc.contributor.authorBugler, John
dc.contributor.authorSomers, Kieran P.
dc.contributor.authorSimmie, John M.
dc.contributor.authorGuthe, Felix
dc.contributor.authorCurran, Henry J.
dc.date.accessioned2017-10-05T11:04:59Z
dc.date.available2017-10-05T11:04:59Z
dc.date.issued2016-08-22
dc.identifier.citationBugler, John, Somers, Kieran P., Simmie, John M., Güthe, Felix, & Curran, Henry J. (2016). Modeling Nitrogen Species as Pollutants: Thermochemical Influences. The Journal of Physical Chemistry A, 120(36), 7192-7197. doi: 10.1021/acs.jpca.6b05723en_IE
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/10379/6864
dc.description.abstractTo simulate emissions of nitrogen-containing compounds in practical combustion environments, it is necessary to have accurate values for their thermochemical parameters, as well as accurate kinetic values to describe the rates of their formation and decomposition. Significant disparity is observed in the literature for the former, and we therefore present herein high-accuracy ab initio gas phase thermochemistry for 60 nitrogenous compounds, many of which are important in the formation and consumption chemistry of NOx species. Several quantum chemical composite methods (CBS-APNO, G3, and G4) were utilized to derive enthalpies of formation-via the atomization method. Entropies and heat capacities were calculated from traditional statistical thermodynamics, with oscillators treated as anharmonic based on ro-vibrational property analyses carried out at the B3LYP/cc-pVTZ level of theory. The use of quantum chemical methods, along with the treatments of anharmonicities and hindered rotors, ensures accurate enthalpy of formation, entropy, and heat capacity values across the temperature range 298.15-3000 K. The implications of these results for atmospheric and combustion modeling are discussed.en_IE
dc.description.sponsorshipThe authors acknowledge the support of the Irish Research Council and GE Power Ltd. in funding this project under grant number EPSPG/2012/380. We also acknowledge the provision of computational resources from the Irish Centre for High-End Computing, ICHEC, under project number ngche026c.en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherAmerican Chemical Societyen_IE
dc.relation.ispartofJournal Of Physical Chemistry Aen
dc.subjectCOMPOUND METHODS CBS-QB3en_IE
dc.subjectFORMATION ENTHALPIESen_IE
dc.subjectHIGH-PRESSUREen_IE
dc.subjectCBS-APNOen_IE
dc.subjectTEMPERATURE OXIDATIONen_IE
dc.subjectNO FORMATIONen_IE
dc.subjectCOMBUSTIONen_IE
dc.subjectCHEMISTRYen_IE
dc.subjectG3en_IE
dc.subjectAMMONIAen_IE
dc.subjectChemistryen_IE
dc.titleModeling nitrogen species as pollutants: thermochemical influencesen_IE
dc.typeArticleen_IE
dc.date.updated2017-10-03T07:50:05Z
dc.identifier.doi10.1021/acs.jpca.6b05723
dc.local.publishedsourcehttp://dx.doi.org/10.1021/acs.jpca.6b05723en_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funder|~|
dc.internal.rssid12049677
dc.local.contactHenry Curran, Dept Of Chemistry, Room 215, Arts/Science Building, Nui Galway. 3856 Email: henry.curran@nuigalway.ie
dc.local.copyrightcheckedNo
dc.local.versionACCEPTED
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