Proposta de modelo cinético de oxidação de hidrocarbonetos e compostos orgânicos sulfurados na troposfera

Tejero, Tatiane Nicola

Please use this identifier to cite or link to this item: https://rima.ufrrj.br/jspui/handle/20.500.14407/20378

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DC Field	Value	Language
dc.contributor.author	Tejero, Tatiane Nicola	-
dc.date.accessioned	2025-03-14T15:27:21Z	-
dc.date.available	2025-03-14T15:27:21Z	-
dc.date.issued	2023-07-25	-
dc.identifier.citation	TEJERO, Tatiane Nicola. Proposta de modelo cinético de oxidação de hidrocarbonetos e compostos orgânicos sulfurados na troposfera. 2023. 111 f. Tese (Doutorado em Química) - Instituto de Química, Universidade Federal Rural do Rio de Janeiro, Seropédica, 2023.	pt_BR
dc.identifier.uri	https://rima.ufrrj.br/jspui/handle/20.500.14407/20378	-
dc.description.abstract	Nas últimas décadas, diversos programas têm sido desenvolvidos com o ensejo de realizar o cálculo de coeficientes de velocidade de reações uni e bimoleculares, como por exemplo os programas MULTIWELL e o POLYRATE sendo o segundo mais utilizado. Apesar do excelente desempenho desses programas no cálculo dos coeficientes de velocidade, a necessidade de investigar casos especiais como reações de dissociação e mecanismos complexos instigam ao desenvolvimento de novos programas. O KINPRO, é um pacote composto por diversos códigos computacionais afim de realizar cálculos de parâmetros cinéticos com base na teoria do estado de transição convencional ou variacional. Inclui facilidades de pré-processamento KINP além de outros programas como KDIS, KUNI e MULTI, além do KCVT, que é o programa para o cálculo do coeficiente de velocidades canônico. Os mecanismos obtidos através de cálculos teóricos da reação do 1-penteno + radical OH e da oxidação do dimetilsulfeto e seus possíveis produtos foram utilizados para a validação desses programas. Para a descrição dos mecanismos foram utilizados os programas GAUSSIAN 09 e ORCA. A adição de radicais OH ao 1-penteno, descrita em nível M06- 2X/aug-cc-pVDZ, permitiu estudar um sistema pequeno, porém complexo do ponto de vista da multiplicidade dos confôrmeros e dos caminhos de reação, e explicar o comportamento não- Arrhenius dos coeficientes de velocidade globais observados experimentalmente. Uma vez que o dimetilsulfeto entra na troposfera, ele reage com oxidantes atmosféricos, como por exemplo o radical OH ou O3, sendo descrito o primeiro como preferencial, devido à sua maior reatividade. Esta oxidação leva a formação de diversos produtos sulfurados que agem com formadores de núcleos de condensação de nuvens e irão interferir diretamente na temperatura da região. Por isso há um grande interesse de estudos que envolvam previsão com precisão de eventos climatológicos e apesar de haver diversos trabalhos experimentais, não há uma alta gama de trabalhos teóricos nesta área. Este trabalho tem o objetivo de desenvolver um mecanismo para as reações entre DMS e o radical OH e os demais compostos sulfurados que são formados e desenvolver a parte cinética destas reações. Para criar este modelo foram selecionadas cerca de 64 reações para tal e cálculos teóricos em nível de teoria M06-2X/aug- cc-pVTZ foram feitos. Dentre estas há diversas reações uni e bimoleculares o que abre espaço para um número volumoso de testes. Os resultados sugerem que as implementações computacionais foram bem-sucedidas, gerando resultados de qualidade superior aos que já haviam sido calculados. O pacote é finalmente recomendado para a pesquisa em Cinética Química Teórica.	pt_BR
dc.description.sponsorship	Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES	pt_BR
dc.description.sponsorship	Fundação de Amparo à Pesquisa do Estado do Rio de Janeiro - FAPERJ	pt_BR
dc.language	por	pt_BR
dc.publisher	Universidade Federal Rural do Rio de Janeiro	pt_BR
dc.subject	KINPRO	pt_BR
dc.subject	coeficientes de velocidade	pt_BR
dc.subject	Reações com radical OH	pt_BR
dc.subject	Dimetilsulfeto	pt_BR
dc.subject	1- penteno	pt_BR
dc.subject	rate coefficients	pt_BR
dc.subject	OH radical reactions	pt_BR
dc.subject	Dimethylsulfide	pt_BR
dc.subject	1-pentene	pt_BR
dc.title	Proposta de modelo cinético de oxidação de hidrocarbonetos e compostos orgânicos sulfurados na troposfera	pt_BR
dc.title.alternative	Proposal for a kinetic model of oxidation of hydrocarbons and organic sulfur compounds in the troposphere	en
dc.type	Tese	pt_BR
dc.description.abstractOther	In recent decades, several programs have been developed with the aim of calculating rate coefficients for uni and bimolecular reactions, such as the Multiwell and POLYRATE programs, being the second the most used. Despite the excellent performance of these programs in the calculation of rate coefficients, the need to investigate special cases such as dissociation reactions and complex mechanisms instigate the development of new programs. KINPRO is a package composed of several computational codes in order to perform calculations of kinetic parameters based on the conventional or variational transition state theory. It includes KINP pre-processing facilities plus other programs like KDIS, KUNI and MULTI, as well as KCVT, which is the canonical rate coefficients calculation program. The mechanisms obtained through theoretical calculations of the reaction of 1-pentene + OH radical and the oxidation of dimethylsulfide and its possible products were used to validate these programs. For the description of the mechanisms, GAUSSIAN 09 and ORCA programs were used. The addition of OH radicals to 1-pentene, described at the M06-2X/aug-cc-pVDZ level, allowing the study a small but complex system from the point of view of the multiplicity of conformers and reaction pathways, and to explain the non-Arrhenius behavior of experimentally observed global rate coefficients. Once dimethylsulfide enters the troposphere, it reacts with atmospheric oxidants, such as the OH or O3 radical, the former being described as preferential, due to its higher reactivity. This oxidation leads to the formation of various sulfur products that act as cloud condensation nuclei formers and will directly interfere with the temperature of the region. Therefore, there is a great interest in studies involving accurate forecasting of climatological events and, although there are several experimental works, there is not a wide range of theoretical works in this area. This work aims at developing a mechanism for the reactions between DMS and the OH radical and other sulfur compounds that are formed and to develop the kinetics of these reactions. To create this model, around 64 reactions were selected and theoretical calculations at the M06-2X/aug-cc-pVTZ theory level were made. Among these there are several uni and bimolecular reactions which opens space for a large number of tests. The results suggest that the computational implementations were successful, generating higher quality results than those that had already been calculated. The package is finally recommended for research in Theoretical Chemical Kinetics.	en
dc.contributor.advisor1	Bauerfeldt, Glauco Favilla	-
dc.contributor.advisor1ID	https://orcid.org/0000-0001-5906-7080	pt_BR
dc.contributor.advisor1Lattes	http://lattes.cnpq.br/1876040291299143	pt_BR
dc.contributor.referee1	Bauerfeldt, Glauco Favilla	-
dc.contributor.referee1ID	https://orcid.org/0000-0001-5906-7080	pt_BR
dc.contributor.referee1Lattes	http://lattes.cnpq.br/1876040291299143	pt_BR
dc.contributor.referee2	Costa, Lucas Modesto da	-
dc.contributor.referee2ID	https://orcid.org/0000-0001-7759-0094	pt_BR
dc.contributor.referee2Lattes	http://lattes.cnpq.br/1748072023209944	pt_BR
dc.contributor.referee3	Wanderlind, Eduardo Hillmann	-
dc.contributor.referee3ID	https://orcid.org/0000-0002-0534-5898	pt_BR
dc.contributor.referee3Lattes	http://lattes.cnpq.br/2228599765138274	pt_BR
dc.contributor.referee4	Baptista, Leonardo	-
dc.contributor.referee4ID	https://orcid.org/0000-0001-9433-3313	pt_BR
dc.contributor.referee4Lattes	http://lattes.cnpq.br/2182432135517042	pt_BR
dc.contributor.referee5	Rocha, Alexandre Braga da	-
dc.contributor.referee5ID	https://orcid.org/0000-0003-3862-1761	pt_BR
dc.contributor.referee5Lattes	http://lattes.cnpq.br/9723021003007022	pt_BR
dc.creator.Lattes	http://lattes.cnpq.br/7476565069981977	pt_BR
dc.publisher.country	Brasil	pt_BR
dc.publisher.department	Instituto de Química	pt_BR
dc.publisher.initials	UFRRJ	pt_BR
dc.publisher.program	Programa de Pós-Graduação em Química	pt_BR
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