Modelagem teórica para melhoramento da eficiência energética em supercapacitores
Ano de defesa: | 2023 |
---|---|
Autor(a) principal: | |
Orientador(a): | |
Banca de defesa: | , , |
Tipo de documento: | Dissertação |
Tipo de acesso: | Acesso aberto |
Idioma: | por |
Instituição de defesa: |
Universidade Federal de Goiás
|
Programa de Pós-Graduação: |
Programa de Pós-graduação em Fisica (IF)
|
Departamento: |
Instituto de Física - IF (RMG)
|
País: |
Brasil
|
Palavras-chave em Português: | |
Palavras-chave em Inglês: | |
Área do conhecimento CNPq: | |
Link de acesso: | http://repositorio.bc.ufg.br/tede/handle/tede/12790 |
Resumo: | Two-dimensional carbon materials, such as graphene and graphyne, have stood out in energy storage applications due to their unique physical, chemical, and electronic properties. Graphyne, in particular, presents even more remarkable properties, such as higher specific area, electronic mobility, and intrinsic energy band. Furthermore, biocompatible ionic liquids (ILs), such as those formed by choline and glycine, are increasingly being studied as a less toxic alternative for the environment. This work performed molecular dynamics simulations to investigate the properties of electrolytes based on aqueous mixtures of the biodegradable IL [Ch][Gly] with the IL [Bmim][PF6] as electrolytes in graphyne supercapacitors. Through energetic, structural, and electrostatic analyses, it was possible to describe the Electric Double Layer (EDL) formed near the electrodes. It was found that, although the structure and formation of the EDL are governed by a complex network of electrostatic and van der Waals (vdW) interactions, their interaction with the electrode is dominated by vdW interactions. It was observed that choline-based electrolytes can perform as well as most conventional ILs, but with the advantage of low toxicity. The comparison between graphyne and graphene supercapacitors for the IL mixture revealed a higher capacitance for graphyne, even when comparing similar values for the potential drop. Subsequently, an extensive comparison of electrode performances in energy storage applications under thermodynamic conditions was performed. The electrostatic properties of eight different supercapacitors, four made of graphene and four made of graphyne, in different electrolytes were investigated. A detailed analysis of the energy and organization of the electric charges of these systems is reported for all systems. The results indicate the superiority of the graphyne electrode over the graphene electrodes, confirming previous findings and making graphyne a promising candidate for electrochemical energy storage systems. Thus, this study contributes to the understanding of the properties of two-dimensional carbon materials and their application in energy storage devices. |
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Oliveira, Guilherme Colherinhas dehttp://lattes.cnpq.br/0171051425848743Oliveira, Guilherme Colherinhas deCastro, Marcos Antonio deAndrade, Douglas Xavier dehttp://lattes.cnpq.br/1522466138848893Chagas, Henrique de Araujo2023-04-27T10:39:51Z2023-04-27T10:39:51Z2023-03-01CHAGAS, H. A. Modelagem teórica para melhoramento da eficiência energética em supercapacitores. 2023. 86 f. Dissertação (Mestrado em Fisica) - Universidade Federal de Goiás, Goiânia, 2023.http://repositorio.bc.ufg.br/tede/handle/tede/12790Two-dimensional carbon materials, such as graphene and graphyne, have stood out in energy storage applications due to their unique physical, chemical, and electronic properties. Graphyne, in particular, presents even more remarkable properties, such as higher specific area, electronic mobility, and intrinsic energy band. Furthermore, biocompatible ionic liquids (ILs), such as those formed by choline and glycine, are increasingly being studied as a less toxic alternative for the environment. This work performed molecular dynamics simulations to investigate the properties of electrolytes based on aqueous mixtures of the biodegradable IL [Ch][Gly] with the IL [Bmim][PF6] as electrolytes in graphyne supercapacitors. Through energetic, structural, and electrostatic analyses, it was possible to describe the Electric Double Layer (EDL) formed near the electrodes. It was found that, although the structure and formation of the EDL are governed by a complex network of electrostatic and van der Waals (vdW) interactions, their interaction with the electrode is dominated by vdW interactions. It was observed that choline-based electrolytes can perform as well as most conventional ILs, but with the advantage of low toxicity. The comparison between graphyne and graphene supercapacitors for the IL mixture revealed a higher capacitance for graphyne, even when comparing similar values for the potential drop. Subsequently, an extensive comparison of electrode performances in energy storage applications under thermodynamic conditions was performed. The electrostatic properties of eight different supercapacitors, four made of graphene and four made of graphyne, in different electrolytes were investigated. A detailed analysis of the energy and organization of the electric charges of these systems is reported for all systems. The results indicate the superiority of the graphyne electrode over the graphene electrodes, confirming previous findings and making graphyne a promising candidate for electrochemical energy storage systems. Thus, this study contributes to the understanding of the properties of two-dimensional carbon materials and their application in energy storage devices.Materiais bidimensionais de carbono, como o grafeno e o grafino, têm se destacado em aplicações de armazenamento de energia devido às suas propriedades físicas, químicas e eletrônicas únicas. O grafino, em particular, apresenta propriedades ainda mais notáveis, como maior área específica, mobilidade eletrônica e banda de energia intrínseca. Além disso, líquidos iônicos (LI) biocompatíveis, como o formado por colina e glicina, estão sendo cada vez mais estudados como uma alternativa menos tóxica para o meio ambiente. Este trabalho utilizou simulações de dinâmica molecular para investigar as propriedades de eletrólitos baseados em misturas aquosas do líquido iônico biodegradável [Ch][Gly] com o líquido iônico [Bmim][PF6] em supercapacitores de grafino. Através de análises energéticas, estruturais e eletrostáticas, foi possível descrever a Dupla Camada Elétrica (EDL) formada próximo aos eletrodos. Descobriu-se que, embora a estrutura e a formação da EDL sejam governadas por uma complexa rede de interações eletrostáticas e de van der Waals (vdW), sua interação com o eletrodo é dominada pelas interações de vdW. Observou-se que eletrólitos à base de colina podem ter um desempenho tão bom quanto a maioria dos líquidos iônicos convencionais, mas com a vantagem de baixa toxicidade. A comparação entre os supercapacitores de grafino e grafeno para a mistura de LIs revelou uma capacitância maior para o grafino, mesmo comparando valores semelhantes para a queda de potencial. Posteriormente, foi realizada uma comparação extensiva dos desempenhos dos eletrodos em aplicações de armazenamento de energia sob condições termodinâmicas. Foram investigadas as propriedades eletrostáticas de oito diferentes supercapacitores, sendo quatro de grafeno e quatro de grafino, em diferentes eletrólitos. Uma análise detalhada da energia e da organização das cargas elétricas desses sistemas é relatada para todos os sistemas. Os resultados indicam a superioridade do eletrodo de grafino sobre os eletrodos de grafeno, confirmando os encontrados anteriormente e tornando o grafino um candidato promissor para sistemas de armazenamento de energia eletroquímica. Com isso, este estudo contribui para a compreensão das propriedades dos materiais bidimensionais de carbono e sua aplicação em dispositivos de armazenamento de energia.Submitted by Dayane Basílio (dayanebasilio@ufg.br) on 2023-04-26T14:03:14Z No. of bitstreams: 2 Dissertacao - Henrique de Araujo Chagas - 2023.pdf: 17876402 bytes, checksum: dfa879cabd504c21089d75dac573ce96 (MD5) license_rdf: 805 bytes, checksum: 4460e5956bc1d1639be9ae6146a50347 (MD5)Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2023-04-27T10:39:51Z (GMT) No. of bitstreams: 2 Dissertacao - Henrique de Araujo Chagas - 2023.pdf: 17876402 bytes, checksum: dfa879cabd504c21089d75dac573ce96 (MD5) license_rdf: 805 bytes, checksum: 4460e5956bc1d1639be9ae6146a50347 (MD5)Made available in DSpace on 2023-04-27T10:39:51Z (GMT). No. of bitstreams: 2 Dissertacao - Henrique de Araujo Chagas - 2023.pdf: 17876402 bytes, checksum: dfa879cabd504c21089d75dac573ce96 (MD5) license_rdf: 805 bytes, checksum: 4460e5956bc1d1639be9ae6146a50347 (MD5) Previous issue date: 2023-03-01Conselho Nacional de Pesquisa e Desenvolvimento Científico e Tecnológico - CNPqporUniversidade Federal de GoiásPrograma de Pós-graduação em Fisica (IF)UFGBrasilInstituto de Física - IF (RMG)Attribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessDinâmica molecularSupercapacitorGrafinoGrafenoLíquidos iônicosEletrólitosEnergia eletroquímicaMolecular dynamicsGraphyneGrapheneIonic liquidsElectrolytesElectrochemical energyCIENCIAS EXATAS E DA TERRA::FISICA::FISICA DOS FLUIDOS, FISICA DE PLASMAS E DESCARGAS ELETRICAS::FISICA DE PLASMAS E DESCARGAS ELETRICASModelagem teórica para melhoramento da eficiência energética em supercapacitoresTheoretical modeling for improving energy efficiency in supercapacitorsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesis58500500500500255650reponame:Repositório Institucional da UFGinstname:Universidade Federal de Goiás (UFG)instacron:UFGCC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8805http://repositorio.bc.ufg.br/tede/bitstreams/30bfa2a2-68f2-4859-ae16-44999ebcdcd6/download4460e5956bc1d1639be9ae6146a50347MD52ORIGINALDissertacao - Henrique de Araujo Chagas - 2023.pdfDissertacao - Henrique de Araujo Chagas - 2023.pdfapplication/pdf17876402http://repositorio.bc.ufg.br/tede/bitstreams/30612601-ffef-4a44-804a-7f9f16a81a99/downloaddfa879cabd504c21089d75dac573ce96MD53LICENSElicense.txtlicense.txttext/plain; charset=utf-81748http://repositorio.bc.ufg.br/tede/bitstreams/189adac4-df28-4166-8737-f812c4245bc7/download8a4605be74aa9ea9d79846c1fba20a33MD51tede/127902023-04-27 07:39:52.208http://creativecommons.org/licenses/by-nc-nd/4.0/Attribution-NonCommercial-NoDerivatives 4.0 Internationalopen.accessoai:repositorio.bc.ufg.br:tede/12790http://repositorio.bc.ufg.br/tedeRepositório InstitucionalPUBhttp://repositorio.bc.ufg.br/oai/requesttasesdissertacoes.bc@ufg.bropendoar:2023-04-27T10:39:52Repositório Institucional da UFG - Universidade Federal de Goiás (UFG)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 |
dc.title.pt_BR.fl_str_mv |
Modelagem teórica para melhoramento da eficiência energética em supercapacitores |
dc.title.alternative.eng.fl_str_mv |
Theoretical modeling for improving energy efficiency in supercapacitors |
title |
Modelagem teórica para melhoramento da eficiência energética em supercapacitores |
spellingShingle |
Modelagem teórica para melhoramento da eficiência energética em supercapacitores Chagas, Henrique de Araujo Dinâmica molecular Supercapacitor Grafino Grafeno Líquidos iônicos Eletrólitos Energia eletroquímica Molecular dynamics Graphyne Graphene Ionic liquids Electrolytes Electrochemical energy CIENCIAS EXATAS E DA TERRA::FISICA::FISICA DOS FLUIDOS, FISICA DE PLASMAS E DESCARGAS ELETRICAS::FISICA DE PLASMAS E DESCARGAS ELETRICAS |
title_short |
Modelagem teórica para melhoramento da eficiência energética em supercapacitores |
title_full |
Modelagem teórica para melhoramento da eficiência energética em supercapacitores |
title_fullStr |
Modelagem teórica para melhoramento da eficiência energética em supercapacitores |
title_full_unstemmed |
Modelagem teórica para melhoramento da eficiência energética em supercapacitores |
title_sort |
Modelagem teórica para melhoramento da eficiência energética em supercapacitores |
author |
Chagas, Henrique de Araujo |
author_facet |
Chagas, Henrique de Araujo |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
Oliveira, Guilherme Colherinhas de |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/0171051425848743 |
dc.contributor.referee1.fl_str_mv |
Oliveira, Guilherme Colherinhas de |
dc.contributor.referee2.fl_str_mv |
Castro, Marcos Antonio de |
dc.contributor.referee3.fl_str_mv |
Andrade, Douglas Xavier de |
dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/1522466138848893 |
dc.contributor.author.fl_str_mv |
Chagas, Henrique de Araujo |
contributor_str_mv |
Oliveira, Guilherme Colherinhas de Oliveira, Guilherme Colherinhas de Castro, Marcos Antonio de Andrade, Douglas Xavier de |
dc.subject.por.fl_str_mv |
Dinâmica molecular Supercapacitor Grafino Grafeno Líquidos iônicos Eletrólitos Energia eletroquímica |
topic |
Dinâmica molecular Supercapacitor Grafino Grafeno Líquidos iônicos Eletrólitos Energia eletroquímica Molecular dynamics Graphyne Graphene Ionic liquids Electrolytes Electrochemical energy CIENCIAS EXATAS E DA TERRA::FISICA::FISICA DOS FLUIDOS, FISICA DE PLASMAS E DESCARGAS ELETRICAS::FISICA DE PLASMAS E DESCARGAS ELETRICAS |
dc.subject.eng.fl_str_mv |
Molecular dynamics Graphyne Graphene Ionic liquids Electrolytes Electrochemical energy |
dc.subject.cnpq.fl_str_mv |
CIENCIAS EXATAS E DA TERRA::FISICA::FISICA DOS FLUIDOS, FISICA DE PLASMAS E DESCARGAS ELETRICAS::FISICA DE PLASMAS E DESCARGAS ELETRICAS |
description |
Two-dimensional carbon materials, such as graphene and graphyne, have stood out in energy storage applications due to their unique physical, chemical, and electronic properties. Graphyne, in particular, presents even more remarkable properties, such as higher specific area, electronic mobility, and intrinsic energy band. Furthermore, biocompatible ionic liquids (ILs), such as those formed by choline and glycine, are increasingly being studied as a less toxic alternative for the environment. This work performed molecular dynamics simulations to investigate the properties of electrolytes based on aqueous mixtures of the biodegradable IL [Ch][Gly] with the IL [Bmim][PF6] as electrolytes in graphyne supercapacitors. Through energetic, structural, and electrostatic analyses, it was possible to describe the Electric Double Layer (EDL) formed near the electrodes. It was found that, although the structure and formation of the EDL are governed by a complex network of electrostatic and van der Waals (vdW) interactions, their interaction with the electrode is dominated by vdW interactions. It was observed that choline-based electrolytes can perform as well as most conventional ILs, but with the advantage of low toxicity. The comparison between graphyne and graphene supercapacitors for the IL mixture revealed a higher capacitance for graphyne, even when comparing similar values for the potential drop. Subsequently, an extensive comparison of electrode performances in energy storage applications under thermodynamic conditions was performed. The electrostatic properties of eight different supercapacitors, four made of graphene and four made of graphyne, in different electrolytes were investigated. A detailed analysis of the energy and organization of the electric charges of these systems is reported for all systems. The results indicate the superiority of the graphyne electrode over the graphene electrodes, confirming previous findings and making graphyne a promising candidate for electrochemical energy storage systems. Thus, this study contributes to the understanding of the properties of two-dimensional carbon materials and their application in energy storage devices. |
publishDate |
2023 |
dc.date.accessioned.fl_str_mv |
2023-04-27T10:39:51Z |
dc.date.available.fl_str_mv |
2023-04-27T10:39:51Z |
dc.date.issued.fl_str_mv |
2023-03-01 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/masterThesis |
format |
masterThesis |
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publishedVersion |
dc.identifier.citation.fl_str_mv |
CHAGAS, H. A. Modelagem teórica para melhoramento da eficiência energética em supercapacitores. 2023. 86 f. Dissertação (Mestrado em Fisica) - Universidade Federal de Goiás, Goiânia, 2023. |
dc.identifier.uri.fl_str_mv |
http://repositorio.bc.ufg.br/tede/handle/tede/12790 |
identifier_str_mv |
CHAGAS, H. A. Modelagem teórica para melhoramento da eficiência energética em supercapacitores. 2023. 86 f. Dissertação (Mestrado em Fisica) - Universidade Federal de Goiás, Goiânia, 2023. |
url |
http://repositorio.bc.ufg.br/tede/handle/tede/12790 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.program.fl_str_mv |
58 |
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500 500 500 500 |
dc.relation.department.fl_str_mv |
25 |
dc.relation.cnpq.fl_str_mv |
565 |
dc.relation.sponsorship.fl_str_mv |
0 |
dc.rights.driver.fl_str_mv |
Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
Universidade Federal de Goiás |
dc.publisher.program.fl_str_mv |
Programa de Pós-graduação em Fisica (IF) |
dc.publisher.initials.fl_str_mv |
UFG |
dc.publisher.country.fl_str_mv |
Brasil |
dc.publisher.department.fl_str_mv |
Instituto de Física - IF (RMG) |
publisher.none.fl_str_mv |
Universidade Federal de Goiás |
dc.source.none.fl_str_mv |
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