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dc.contributor.authorBarbosa, Thaís da Silva
dc.date.accessioned2023-12-21T18:59:14Z-
dc.date.available2023-12-21T18:59:14Z-
dc.date.issued2017-03-06
dc.identifier.citationBARBOSA, Thaís da Silva. Estudo em câmaras de reação do comportamento atmosférico de Z-3-hexeno e Z-3-exen-1-ol.. 2017. 161 f. Tese (Doutorado em Química) - Instituto de Ciências Exatas, Universidade Federal Rural do Rio de Janeiro, Seropédica-RJ, 2017.por
dc.identifier.urihttps://rima.ufrrj.br/jspui/handle/20.500.14407/10232-
dc.description.abstractCompostos orgânicos voláteis de origem biogênica ou antrópica desempenham importante papel na atmosfera. Neste trabalho as reações dos compostos orgânicos voláteis, Z-3-hexeno e Z-3-hexen-1-ol, com radicais hidroxila, ozônio e átomos de cloro foram estudadas. Com o auxílio de câmaras de reação, de pequeno volume (80 e 200 L), a cinética das reações do Z-3-hexeno com átomos de cloro e radicais hidroxila foi estudada, a 298 K, e seus coeficientes de velocidade determinados, apresentando valores iguais a (4,13 ±0,51)×10-10 e (6,27±0,66)×10-11 cm3 molécula-1 s-1, respectivamente. Além dos dados experimentais, coeficientes de velocidade para a reação do Z-3-hexeno com radicais hidroxila foram calculados utilizando a Teoria do Funcional de Densidade, acoplada à Teoria do Estado de Transição Variacional Microcanônica. O perfil cinético observado não apresentou o comportamento previsto pela equação de Arrhenius, mostrando a diminuição dos coeficientes de velocidade com o aumento da temperatura, no intervalo entre 200 – 500 K. O coeficiente de velocidade calculado, a 298 K, mostrou valor igual a 8,10×10-11 cm3 molécula-1 s-1, em bom acordo com o valor obtido experimentalmente. Através de câmaras de reação, de grande volume (10.000 e 274.000 L), a formação de aerossol orgânico secundário a partir da reação do Z-3-hexen-1-ol com radicais hidroxila e ozônio foi estudada. Filtros foram coletados e a caracterização de organosulfatos foi feita utilizando cromatografia líquida de ultra performance acoplada a um espectrômetro de massas. A partir da caracterização do aerossol produzido, observou-se a formação de sete organosulfatos. Os sete organosulfatos identificados nos experimentos em câmaras de reação, também foram identificados em atmosfera aberta, após análise do material particulado coletado com um amostrador PM2.5 de grande volume, no Jardim Botânico do Rio de Janeiro. Com isso, pode-se inferir que o Z-3-hexen-1-ol é um composto orgânico volátil que possui relevância como fonte de organosulfatos.por
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPESpor
dc.formatapplication/pdf*
dc.languageporpor
dc.publisherUniversidade Federal Rural do Rio de Janeiropor
dc.rightsAcesso Abertopor
dc.subjectCompostos orgânicos voláteispor
dc.subjectCoeficientes de velocidadepor
dc.subjectAerossol orgânico secundáriopor
dc.subjectVolatile Organic Compounds. .eng
dc.subjectRate coefficientseng
dc.subjectSecondary organic aerosoleng
dc.titleEstudo em câmaras de reação do comportamento atmosférico de Z-3-hexeno e Z-3-exen-1-ol.por
dc.title.alternative...por
dc.typeTesepor
dc.description.abstractOtherVolatile Organic Compounds are emitted from biogenic and anthropogenic sources and develop an important function in the atmosphere. In this work, the reactions of the volatile organic compounds, Z-3-hexene and Z-3-hexen-1-ol with hydroxyl (OH) radicals, ozone and Cl atoms were studied. Using Teflon bags of 80 and 200 L, the reactions of Z-3-hexene with Cl atoms and OH radicals were studied, at 298K, and their rate coefficients were measured by the relative rate method, the mean second-order rate coefficients values found were (4.13 ± 0.51) × 10-10 and (6.27 ± 0.66) × 10-11 cm3 molecule-1 s-1. The kinetics of the Z-3-hexene + OH reaction was also investigated at the Density Functional Theory (DFT) level. Rate constants were evaluated using microcanonical variational transition state method, leading to a global rate coefficient, at 298 K, of 8.10 × 10-11 cm3 molecule-1 s-1, in agreement with the experimental value. A non-Arrhenius profile was observed for the rate coefficients, the calculated rate coefficients decreases as the temperature increases in the range 200-500 K. Using high volume smog chambers (10.000 and 274.000 L), secondary organic aerosol (SOA) formation from the photooxidation and ozonolysis of Z-3-hexen-1-ol was studied. Filters were collected and the characterization of OS (organosulfates) was performed using ultra performance liquid chromatography interfaced with a high-resolution quadrupole time-of-light mass spectrometer equipped with an electrospray ionization source. Chemical characterization of Z-hexen-1-ol derived SOA reveals seven OS produced in chamber experiments and all of them were also identified in samples collected at Rio de Janeiro, Brazil. This study provides direct evidence that the atmospheric oxidation of Z-hexen-1-ol yields biogenic SOA through the formation of polar OS.eng
dc.contributor.advisor1Bauerfeldt, Glauco Favilla
dc.contributor.advisor1ID069.023.487-23por
dc.contributor.advisor1Latteshttp://lattes.cnpq.br/1876040291299143por
dc.contributor.advisor-co1Klachquin, Graciela Arbilla de
dc.contributor.advisor-co1ID024.957.217-61por
dc.contributor.advisor-co1Latteshttp://lattes.cnpq.br/7712800981237085por
dc.contributor.referee1Bauerfeldt, Glauco Favilla
dc.contributor.referee2Klacquin, Graciela Arbilla de
dc.contributor.referee3Silva, Clarissa Oliveira da
dc.contributor.referee4Pereira, Marcio Soares
dc.contributor.referee5Correa, Sergio Machado
dc.creator.ID121.517.637-65por
dc.creator.Latteshttp://lattes.cnpq.br/4487175022794121por
dc.publisher.countryBrasilpor
dc.publisher.departmentInstituto de Ciências Exataspor
dc.publisher.initialsUFRRJpor
dc.publisher.programPrograma de Pós-Graduação em Químicapor
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