Parametrização do método RM1 para ferro e níquel
Ano de defesa: | 2021 |
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Autor(a) principal: | |
Orientador(a): | |
Banca de defesa: | |
Tipo de documento: | Dissertação |
Tipo de acesso: | Acesso aberto |
Idioma: | por |
Instituição de defesa: |
Não Informado pela instituição
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Programa de Pós-Graduação: |
Pós-Graduação em Química
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Departamento: |
Não Informado pela instituição
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País: |
Não Informado pela instituição
|
Palavras-chave em Português: | |
Palavras-chave em Inglês: | |
Área do conhecimento CNPq: | |
Link de acesso: | https://ri.ufs.br/jspui/handle/riufs/14908 |
Resumo: | The need to study increasingly large systems led to the development of semiempirical methods in the second half of the 20th century. Such systems were impossible to study using ab initio methodologies, which, although more accurate, demand a lot of computational processing. Currently, even with advances related to hardware and software, the calculation of systems containing hundreds or thousands of atoms is not viable using such a methodology. Since 2006 made available to the scientific community, the RM1 currently has parameters for 25 elements, in a list that does not include transition metals. This work presents the parameterization of the RM1 method for geometry calculations of systems containing the metals Iron (Fe) and Nickel (Ni). The reference data were obtained from the Cambridge Structural Database (CSD) crystallographic structures database. A comparison between RM1 and the PM6 and PM7 methods, the only ones that present parameters for these metals, was performed, where RM1 was more accurate. The relative mean errors (RMEs) for the Fe and Ni systems were less than 4% and 5% in connection distances and 3.54 and 8.10 degrees in angles, respectively, when compared with crystallographic data, in addition to being smaller error variability among the evaluated methods. We tried to parameterize the RM1 to also calculate the heats of formation of the systems, however, the unsigned mean errors (UMEs) presented for Fe and Ni systems showed errors, respectively. Finally, we carried out a comparative study between the semiempirical and DFT methods, in which the DFT was more accurate for predicting polyhedra in the evaluated parameters, however, the RM1 showed close accuracy, with a computational cost several thousand times lower |
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Silva, Gustavo de SantanaFreire, Ricardo OliveiraDutra, José Diogo de Lisboa2021-12-17T17:09:35Z2021-12-17T17:09:35Z2021-07-28SILVA, Gustavo de Santana. Parametrização do método RM1 para ferro e níquel. 2021. 128 f. Dissertação (Mestrado em Química) – Universidade Federal de Sergipe, São Cristóvão, 2021.https://ri.ufs.br/jspui/handle/riufs/14908The need to study increasingly large systems led to the development of semiempirical methods in the second half of the 20th century. Such systems were impossible to study using ab initio methodologies, which, although more accurate, demand a lot of computational processing. Currently, even with advances related to hardware and software, the calculation of systems containing hundreds or thousands of atoms is not viable using such a methodology. Since 2006 made available to the scientific community, the RM1 currently has parameters for 25 elements, in a list that does not include transition metals. This work presents the parameterization of the RM1 method for geometry calculations of systems containing the metals Iron (Fe) and Nickel (Ni). The reference data were obtained from the Cambridge Structural Database (CSD) crystallographic structures database. A comparison between RM1 and the PM6 and PM7 methods, the only ones that present parameters for these metals, was performed, where RM1 was more accurate. The relative mean errors (RMEs) for the Fe and Ni systems were less than 4% and 5% in connection distances and 3.54 and 8.10 degrees in angles, respectively, when compared with crystallographic data, in addition to being smaller error variability among the evaluated methods. We tried to parameterize the RM1 to also calculate the heats of formation of the systems, however, the unsigned mean errors (UMEs) presented for Fe and Ni systems showed errors, respectively. Finally, we carried out a comparative study between the semiempirical and DFT methods, in which the DFT was more accurate for predicting polyhedra in the evaluated parameters, however, the RM1 showed close accuracy, with a computational cost several thousand times lowerA necessidade do estudo de sistemas cada vez maiores levou ao desenvolvimento de métodos semiempíricos na segunda metade do século XX. Tais sistemas eram impossíveis de serem estudados através de metodologias ab initio, que, embora mais exatas, demandam bastante processamento computacional. Atualmente, mesmo com os avanços relacionados a hardwares e softwares, o cálculo de sistemas contendo centenas ou milhares de átomos é inviável utilizando tal metodologia. Disponibilizado em 2006 para a comunidade cientifica, atualmente, o RM1 possui parâmetros para 25 elementos, dentre os quais não estão os metais de transição. Diante disso, esse trabalho apresenta a parametrização do método RM1 para cálculos de geometria de sistemas contendo os metais Ferro (Fe) e/ou Níquel (Ni). Os dados de referência foram obtidos a partir do banco de dados de estruturas cristalográficas Cambridge Structural Database (CSD). Uma comparação entre RM1 e os métodos PM6 e PM7, os únicos métodos semiempíricos que apresentam parâmetros para estes metais, foi realizada, e o RM1 apresentou maior exatidão. Os erros médios relativos (EMRs) para os sistemas de Fe e Ni foram inferiores a 4% e 5% nas distâncias de ligações e 3,54 e 8,10 graus nos ângulos, respectivamente, quando comparados com os dados cristalográficos, além de apresentar menores variabilidades de erro dentre os métodos avaliados. Buscamos parametrizar o RM1 para também calcular os calores de formação dos sistemas, contudo, os erros médios absolutos (EMAs) apresentados para sistemas de Fe e Ni apresentaram erros, respectivamente, de 72,74 e 77,56 kcal mol-1 . Por fim, realizamos um estudo comparativo entre os métodos semiempíricos e DFT, em que o DFT se apresentou mais exato para a previsão dos poliedros nos parâmetros avaliados, contudo, o RM1 apresentou exatidão próxima, com custo computacional alguns milhares de vezes menor.Conselho Nacional de Pesquisa e Desenvolvimento Científico e Tecnológico - CNPqSão CristóvãoporQuímicaMetodologia científicaMétodos semiempíricosParametrizaçãoRM1Metais de transiçãoSemiempirical methodsParameterizationTransition metalsCIENCIAS EXATAS E DA TERRA::QUIMICAParametrização do método RM1 para ferro e níquelParameterization of the RM1 method for iron and nickelinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisPós-Graduação em QuímicaUniversidade Federal de Sergipereponame:Repositório Institucional da UFSinstname:Universidade Federal de Sergipe (UFS)instacron:UFSinfo:eu-repo/semantics/openAccessORIGINALGUSTAVO_SANTANA_SILVA.pdfGUSTAVO_SANTANA_SILVA.pdfapplication/pdf2977521https://ri.ufs.br/jspui/bitstream/riufs/14908/2/GUSTAVO_SANTANA_SILVA.pdfd49dcbdc891a0712106a76ccb4d7f5a6MD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81475https://ri.ufs.br/jspui/bitstream/riufs/14908/1/license.txt098cbbf65c2c15e1fb2e49c5d306a44cMD51TEXTGUSTAVO_SANTANA_SILVA.pdf.txtGUSTAVO_SANTANA_SILVA.pdf.txtExtracted texttext/plain189114https://ri.ufs.br/jspui/bitstream/riufs/14908/3/GUSTAVO_SANTANA_SILVA.pdf.txtbaf92801636035feb2370f4067d807d3MD53THUMBNAILGUSTAVO_SANTANA_SILVA.pdf.jpgGUSTAVO_SANTANA_SILVA.pdf.jpgGenerated Thumbnailimage/jpeg1347https://ri.ufs.br/jspui/bitstream/riufs/14908/4/GUSTAVO_SANTANA_SILVA.pdf.jpg40ab3a156e812cf30cc304ed8d882328MD54riufs/149082021-12-17 14:09:35.991oai:ufs.br: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Repositório InstitucionalPUBhttps://ri.ufs.br/oai/requestrepositorio@academico.ufs.bropendoar:2021-12-17T17:09:35Repositório Institucional da UFS - Universidade Federal de Sergipe (UFS)false |
dc.title.pt_BR.fl_str_mv |
Parametrização do método RM1 para ferro e níquel |
dc.title.alternative.eng.fl_str_mv |
Parameterization of the RM1 method for iron and nickel |
title |
Parametrização do método RM1 para ferro e níquel |
spellingShingle |
Parametrização do método RM1 para ferro e níquel Silva, Gustavo de Santana Química Metodologia científica Métodos semiempíricos Parametrização RM1 Metais de transição Semiempirical methods Parameterization Transition metals CIENCIAS EXATAS E DA TERRA::QUIMICA |
title_short |
Parametrização do método RM1 para ferro e níquel |
title_full |
Parametrização do método RM1 para ferro e níquel |
title_fullStr |
Parametrização do método RM1 para ferro e níquel |
title_full_unstemmed |
Parametrização do método RM1 para ferro e níquel |
title_sort |
Parametrização do método RM1 para ferro e níquel |
author |
Silva, Gustavo de Santana |
author_facet |
Silva, Gustavo de Santana |
author_role |
author |
dc.contributor.author.fl_str_mv |
Silva, Gustavo de Santana |
dc.contributor.advisor1.fl_str_mv |
Freire, Ricardo Oliveira |
dc.contributor.advisor-co1.fl_str_mv |
Dutra, José Diogo de Lisboa |
contributor_str_mv |
Freire, Ricardo Oliveira Dutra, José Diogo de Lisboa |
dc.subject.por.fl_str_mv |
Química Metodologia científica Métodos semiempíricos Parametrização RM1 Metais de transição |
topic |
Química Metodologia científica Métodos semiempíricos Parametrização RM1 Metais de transição Semiempirical methods Parameterization Transition metals CIENCIAS EXATAS E DA TERRA::QUIMICA |
dc.subject.eng.fl_str_mv |
Semiempirical methods Parameterization Transition metals |
dc.subject.cnpq.fl_str_mv |
CIENCIAS EXATAS E DA TERRA::QUIMICA |
description |
The need to study increasingly large systems led to the development of semiempirical methods in the second half of the 20th century. Such systems were impossible to study using ab initio methodologies, which, although more accurate, demand a lot of computational processing. Currently, even with advances related to hardware and software, the calculation of systems containing hundreds or thousands of atoms is not viable using such a methodology. Since 2006 made available to the scientific community, the RM1 currently has parameters for 25 elements, in a list that does not include transition metals. This work presents the parameterization of the RM1 method for geometry calculations of systems containing the metals Iron (Fe) and Nickel (Ni). The reference data were obtained from the Cambridge Structural Database (CSD) crystallographic structures database. A comparison between RM1 and the PM6 and PM7 methods, the only ones that present parameters for these metals, was performed, where RM1 was more accurate. The relative mean errors (RMEs) for the Fe and Ni systems were less than 4% and 5% in connection distances and 3.54 and 8.10 degrees in angles, respectively, when compared with crystallographic data, in addition to being smaller error variability among the evaluated methods. We tried to parameterize the RM1 to also calculate the heats of formation of the systems, however, the unsigned mean errors (UMEs) presented for Fe and Ni systems showed errors, respectively. Finally, we carried out a comparative study between the semiempirical and DFT methods, in which the DFT was more accurate for predicting polyhedra in the evaluated parameters, however, the RM1 showed close accuracy, with a computational cost several thousand times lower |
publishDate |
2021 |
dc.date.accessioned.fl_str_mv |
2021-12-17T17:09:35Z |
dc.date.available.fl_str_mv |
2021-12-17T17:09:35Z |
dc.date.issued.fl_str_mv |
2021-07-28 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/masterThesis |
format |
masterThesis |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
SILVA, Gustavo de Santana. Parametrização do método RM1 para ferro e níquel. 2021. 128 f. Dissertação (Mestrado em Química) – Universidade Federal de Sergipe, São Cristóvão, 2021. |
dc.identifier.uri.fl_str_mv |
https://ri.ufs.br/jspui/handle/riufs/14908 |
identifier_str_mv |
SILVA, Gustavo de Santana. Parametrização do método RM1 para ferro e níquel. 2021. 128 f. Dissertação (Mestrado em Química) – Universidade Federal de Sergipe, São Cristóvão, 2021. |
url |
https://ri.ufs.br/jspui/handle/riufs/14908 |
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por |
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info:eu-repo/semantics/openAccess |
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openAccess |
dc.publisher.program.fl_str_mv |
Pós-Graduação em Química |
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Universidade Federal de Sergipe |
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