Estudo da interação do 17β-estradiol com óxido de grafeno via simulação ab initio e avaliação experimental

Detalhes bibliográficos
Autor(a) principal: Oliveira, Patricia Viera de
Data de Publicação: 2019
Tipo de documento: Dissertação
Idioma: por
Título da fonte: Repositório Institucional Universidade Franciscana
Texto Completo: http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/800
Resumo: Currently, the detection of substances called endocrine disrupters in sewage treatment plants, rivers and in drinking water itself is a matter of global concern. To alleviate this problem, it is necessary to apply additional treatments in the water; one of them is the adsorption, which has been proving to be a promising method with high efficiency. One of the nanoadsorbents that has stood out is graphene oxide, its great ability to adsorb pollutants and its exceptional structural and electronic properties. Thus, the objective of this work is to evaluate, through computational and experimental simulation, the use of graphene oxide for the adsorption of 17β-estradiol and 17α-ethynylestradiol endocrine disrupters, both of natural and synthetic origin, respectively. We performed ab initio calculations by means of computational simulations in order to improve the understanding of the structural, electronic and magnetic characteristics. In parallel, the experiments evaluated the adsorption efficiency by analyzing adsorption kinetics, adsorption isotherms varying the proportion of co solvent (methanol) present in solution. The theoretical results showed that the interaction between graphene oxide and endocrine disrupters, and graphene oxide and methanol, occurred through physical adsorption, mainly due to the π-π type interactions and hydrogen bonds between the systems. This is confirmed by the experimental data, in which the highest absorption rate was 98:2% (m/m) of water and methanol, the temperature of 288K and qmax=169.49 mg/g, and the adsorption isotherm model that most adapted to the model was Langmuir, and when analyzing the kinetics of adsorption, the kinetics of pseudo second order is the one that best suits the systems studied. It was observed that the increase in the adsorption capacity of 17β-estradiol in the nanomaterial, since the methanol occupies active sites of the graphene oxide reducing the specific area for the adsorption of the endocrine disrupters. The results obtained in this study provide subsidies for a better understanding of the physicochemical properties of the interactions evaluated. Based on the results obtained experimentally and by means of ab initio calculations, it is observed that graphene oxide is a promising material for the removal of 17β- estradiol in aqueous solution and the effect of the co-solvent methanol must be taken into account when performing adsorption experiments.
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spelling Fagan, Solange BinottoBulhões, Luis OtávioMenezes, Vivian Machado deSilva, William Leonardo daOliveira, Patricia Viera de2019-09-04T18:18:13Z2019-03-07Oliveira, Patricia Viera de. Estudo da interação do 17β-estradiol com óxido de grafeno via simulação ab initio e avaliação experimental. 2019. 120f. Dissertação( Programa de Pós-Graduação em Nanociências) - Universidade Franciscana, Santa Maria - RS .http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/800Currently, the detection of substances called endocrine disrupters in sewage treatment plants, rivers and in drinking water itself is a matter of global concern. To alleviate this problem, it is necessary to apply additional treatments in the water; one of them is the adsorption, which has been proving to be a promising method with high efficiency. One of the nanoadsorbents that has stood out is graphene oxide, its great ability to adsorb pollutants and its exceptional structural and electronic properties. Thus, the objective of this work is to evaluate, through computational and experimental simulation, the use of graphene oxide for the adsorption of 17β-estradiol and 17α-ethynylestradiol endocrine disrupters, both of natural and synthetic origin, respectively. We performed ab initio calculations by means of computational simulations in order to improve the understanding of the structural, electronic and magnetic characteristics. In parallel, the experiments evaluated the adsorption efficiency by analyzing adsorption kinetics, adsorption isotherms varying the proportion of co solvent (methanol) present in solution. The theoretical results showed that the interaction between graphene oxide and endocrine disrupters, and graphene oxide and methanol, occurred through physical adsorption, mainly due to the π-π type interactions and hydrogen bonds between the systems. This is confirmed by the experimental data, in which the highest absorption rate was 98:2% (m/m) of water and methanol, the temperature of 288K and qmax=169.49 mg/g, and the adsorption isotherm model that most adapted to the model was Langmuir, and when analyzing the kinetics of adsorption, the kinetics of pseudo second order is the one that best suits the systems studied. It was observed that the increase in the adsorption capacity of 17β-estradiol in the nanomaterial, since the methanol occupies active sites of the graphene oxide reducing the specific area for the adsorption of the endocrine disrupters. The results obtained in this study provide subsidies for a better understanding of the physicochemical properties of the interactions evaluated. Based on the results obtained experimentally and by means of ab initio calculations, it is observed that graphene oxide is a promising material for the removal of 17β- estradiol in aqueous solution and the effect of the co-solvent methanol must be taken into account when performing adsorption experiments.Atualmente, a detecção de substâncias denominadas interferentes endócrinos em estações de tratamento de efluentes, rios e na própria água potável é uma questão de interesse mundial. Para amenizar este problema torna-se necessário a aplicação de tratamentos adicionais na água, um deles é a adsorção, que vem mostrando-se um método promissor e com alta eficiência. Um dos nanoadsorventes que tem se destacado é o óxido de grafeno, pela sua grande capacidade de adsorver poluentes e suas propriedades estruturais e eletrônicas excepcionais. Desta forma, o objetivo deste trabalho é avaliar, via simulação computacional e experimentalmente, o uso do óxido de grafeno para a adsorção dos interferentes endócrinos 17β-estradiol e 17α- etinilestradiol, de origem natural e sintética, respectivamente. Foram realizados cálculos ab initio, por meio de simulações computacionais a fim de melhorar a compreensão das características estruturais, eletrônicas e magnéticas, paralelamente os experimentos avaliaram a eficiência de adsorção analisando a cinética de adsorção, isotermas de adsorção variando a proporção de co-solvente (metanol) presente em solução. Os resultados teóricos demostraram que a interação óxido de grafeno e interferentes endócrinos, e óxido de grafeno e metanol, ocorreram através de adsorção física, devido predominantemte as interações do tipo π- π e ligações de hidrogênio entre os sistemas. Isso se comprova com os dados experimentais, em que a proporção em que se obteve maior absorção foi a 98:2% (m/m) de água e metanol, a temperatura de 288 K o qmáx= 169,49 mg/g, e o modelo de isoterma de adsorção que mais se adaptou ao modelo foi Langmuir, e ao analisar a cinética de adsorção a cinética de pseudo- segunda ordem é a que mais se adequa aos sistemas estudados. Observou-se que o aumento na capacidade de adsorção do 17ß-estradiol no nanomaterial, pois o metanol ocupa sítios ativos do óxido de grafeno reduzindo a área específica para a adsorção do interferente endócrino. Os resultados obtidos neste estudo fornecem subsídios para melhor compreensão das propriedades físico-químicas das interações avaliadas. Baseados nos resultados obtidos experimentalmente e por meio de cálculos ab initio, observa-se que o óxido de grafeno é um material promissor para a remoção do 17β-estradiol em solução aquosa e o efeito do co-solvente metanol deve ser levado em consideração ao realizar-se experimentos de adsorção.Submitted by MARCIA ROVADOSCHI (marciar@unifra.br) on 2019-09-04T18:18:13Z No. of bitstreams: 2 Dissertacao_PatriciaVieraDeOliveira.pdf: 5332746 bytes, checksum: 4227c47f4706c4bc3e79b015ca126779 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5)Made available in DSpace on 2019-09-04T18:18:13Z (GMT). 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dc.title.por.fl_str_mv Estudo da interação do 17β-estradiol com óxido de grafeno via simulação ab initio e avaliação experimental
title Estudo da interação do 17β-estradiol com óxido de grafeno via simulação ab initio e avaliação experimental
spellingShingle Estudo da interação do 17β-estradiol com óxido de grafeno via simulação ab initio e avaliação experimental
Oliveira, Patricia Viera de
adsorção, cálculos ab initio, teoria do funcional da densidade, interferente endócrino, nanoestrutura
adsorption, ab initio calculations, density functional theory, endocrine disrupters, nanostructure
Nanociências
title_short Estudo da interação do 17β-estradiol com óxido de grafeno via simulação ab initio e avaliação experimental
title_full Estudo da interação do 17β-estradiol com óxido de grafeno via simulação ab initio e avaliação experimental
title_fullStr Estudo da interação do 17β-estradiol com óxido de grafeno via simulação ab initio e avaliação experimental
title_full_unstemmed Estudo da interação do 17β-estradiol com óxido de grafeno via simulação ab initio e avaliação experimental
title_sort Estudo da interação do 17β-estradiol com óxido de grafeno via simulação ab initio e avaliação experimental
author Oliveira, Patricia Viera de
author_facet Oliveira, Patricia Viera de
author_role author
dc.contributor.advisor1.fl_str_mv Fagan, Solange Binotto
dc.contributor.advisor-co1.fl_str_mv Bulhões, Luis Otávio
dc.contributor.referee1.fl_str_mv Menezes, Vivian Machado de
dc.contributor.referee2.fl_str_mv Silva, William Leonardo da
dc.contributor.author.fl_str_mv Oliveira, Patricia Viera de
contributor_str_mv Fagan, Solange Binotto
Bulhões, Luis Otávio
Menezes, Vivian Machado de
Silva, William Leonardo da
dc.subject.por.fl_str_mv adsorção, cálculos ab initio, teoria do funcional da densidade, interferente endócrino, nanoestrutura
topic adsorção, cálculos ab initio, teoria do funcional da densidade, interferente endócrino, nanoestrutura
adsorption, ab initio calculations, density functional theory, endocrine disrupters, nanostructure
Nanociências
dc.subject.eng.fl_str_mv adsorption, ab initio calculations, density functional theory, endocrine disrupters, nanostructure
dc.subject.cnpq.fl_str_mv Nanociências
description Currently, the detection of substances called endocrine disrupters in sewage treatment plants, rivers and in drinking water itself is a matter of global concern. To alleviate this problem, it is necessary to apply additional treatments in the water; one of them is the adsorption, which has been proving to be a promising method with high efficiency. One of the nanoadsorbents that has stood out is graphene oxide, its great ability to adsorb pollutants and its exceptional structural and electronic properties. Thus, the objective of this work is to evaluate, through computational and experimental simulation, the use of graphene oxide for the adsorption of 17β-estradiol and 17α-ethynylestradiol endocrine disrupters, both of natural and synthetic origin, respectively. We performed ab initio calculations by means of computational simulations in order to improve the understanding of the structural, electronic and magnetic characteristics. In parallel, the experiments evaluated the adsorption efficiency by analyzing adsorption kinetics, adsorption isotherms varying the proportion of co solvent (methanol) present in solution. The theoretical results showed that the interaction between graphene oxide and endocrine disrupters, and graphene oxide and methanol, occurred through physical adsorption, mainly due to the π-π type interactions and hydrogen bonds between the systems. This is confirmed by the experimental data, in which the highest absorption rate was 98:2% (m/m) of water and methanol, the temperature of 288K and qmax=169.49 mg/g, and the adsorption isotherm model that most adapted to the model was Langmuir, and when analyzing the kinetics of adsorption, the kinetics of pseudo second order is the one that best suits the systems studied. It was observed that the increase in the adsorption capacity of 17β-estradiol in the nanomaterial, since the methanol occupies active sites of the graphene oxide reducing the specific area for the adsorption of the endocrine disrupters. The results obtained in this study provide subsidies for a better understanding of the physicochemical properties of the interactions evaluated. Based on the results obtained experimentally and by means of ab initio calculations, it is observed that graphene oxide is a promising material for the removal of 17β- estradiol in aqueous solution and the effect of the co-solvent methanol must be taken into account when performing adsorption experiments.
publishDate 2019
dc.date.accessioned.fl_str_mv 2019-09-04T18:18:13Z
dc.date.issued.fl_str_mv 2019-03-07
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
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dc.identifier.citation.fl_str_mv Oliveira, Patricia Viera de. Estudo da interação do 17β-estradiol com óxido de grafeno via simulação ab initio e avaliação experimental. 2019. 120f. Dissertação( Programa de Pós-Graduação em Nanociências) - Universidade Franciscana, Santa Maria - RS .
dc.identifier.uri.fl_str_mv http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/800
identifier_str_mv Oliveira, Patricia Viera de. Estudo da interação do 17β-estradiol com óxido de grafeno via simulação ab initio e avaliação experimental. 2019. 120f. Dissertação( Programa de Pós-Graduação em Nanociências) - Universidade Franciscana, Santa Maria - RS .
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dc.publisher.program.fl_str_mv Programa de Pós-Graduação em Nanociências
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dc.publisher.country.fl_str_mv Brasil
dc.publisher.department.fl_str_mv Biociências e Nanomateriais
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