Estudo teórico computacional dos sistemas micelares de alquilbenzenos em diiodometano
Ano de defesa: | 2014 |
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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: |
Universidade Federal de São Carlos
|
Programa de Pós-Graduação: |
Programa de Pós-Graduação em Química - PPGQ
|
Departamento: |
Não Informado pela instituição
|
País: |
BR
|
Palavras-chave em Português: | |
Área do conhecimento CNPq: | |
Link de acesso: | https://repositorio.ufscar.br/handle/ufscar/6588 |
Resumo: | The surfactant-like behavior of the alkylbenzenes in diiodomethane is experimentally verified, being observed, in addition to the characteristic effects on the surface tension, evidences of clusters formation. The main goal of this work is to provide a theoretical counterpart for these systems by means of molecular dynamics simulations. Since there is no parameters for the diiodomethane molecule in any available forcefield, this molecule was parametrized using the simplex method to reproduce the density and the vaporization enthalpy. Variations in the interaction potential between the diiodomethane and the octylbenzene molecules were tested and, although there were some structural patterns similar to the micellar systems in aqueous media, the formation of well-defined micelles in this system was not observed. On the other hand, the spontaneous adsorption of both the octylbenzene and the heptadecylbenzene in the diiodomethane/vacuum interface was observed, being also prepared a compact film of heptadecylbenzene that remained stable in the nanosecond time scale. The structure and the electrostatic potential generated by these films were characterized, being observed electrostatic potential variations similar to the variations found in analogous systems in water. The potential of mean force for removing of one octylbenzene molecule from the diiodomethane/vacuum interface was calculated by means of umbrella sampling simulations and coherent values for the adsorption free energy were found. |
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Bernardino, KalilMoura, André Farias dehttp://lattes.cnpq.br/0746428641961163http://lattes.cnpq.br/38216501546442382016-06-02T20:36:51Z2014-07-312016-06-02T20:36:51Z2014-02-28BERNARDINO, Kalil. Theoretical computational study of the micellar systems of alkylbenzenes in diiodomethane. 2014. 109 f. Dissertação (Mestrado em Ciências Exatas e da Terra) - Universidade Federal de São Carlos, São Carlos, 2014.https://repositorio.ufscar.br/handle/ufscar/6588The surfactant-like behavior of the alkylbenzenes in diiodomethane is experimentally verified, being observed, in addition to the characteristic effects on the surface tension, evidences of clusters formation. The main goal of this work is to provide a theoretical counterpart for these systems by means of molecular dynamics simulations. Since there is no parameters for the diiodomethane molecule in any available forcefield, this molecule was parametrized using the simplex method to reproduce the density and the vaporization enthalpy. Variations in the interaction potential between the diiodomethane and the octylbenzene molecules were tested and, although there were some structural patterns similar to the micellar systems in aqueous media, the formation of well-defined micelles in this system was not observed. On the other hand, the spontaneous adsorption of both the octylbenzene and the heptadecylbenzene in the diiodomethane/vacuum interface was observed, being also prepared a compact film of heptadecylbenzene that remained stable in the nanosecond time scale. The structure and the electrostatic potential generated by these films were characterized, being observed electrostatic potential variations similar to the variations found in analogous systems in water. The potential of mean force for removing of one octylbenzene molecule from the diiodomethane/vacuum interface was calculated by means of umbrella sampling simulations and coherent values for the adsorption free energy were found.O comportamento de alquilbenzenos como surfactantes em diiodometano tem sido estudado experimentalmente, sendo observadas, além de efeitos característicos sobre a tensão superfícial, evidências da formação de agregados micelares. O principal objetivo desse trabalho é fornecer uma contrapartida teórica para esses sistemas por meio de simulações de dinâmica molecular. Visto não haver parâmetros para a molécula de diiodometano em campos de força disponíveis, essa foi parametrizada empregando o método simplex para ajustar a densidade e a entalpia de vaporização. Variações no potencial de interação entre o octilbenzeno e o diiodometano foram testadas e, apesar de se verificarem alguns padrões estruturais similares aos observados em agregados formados em meio aquoso, não foi observada a formação de micelas bem definidas em diiodometano. Por outro lado, a adsorção espontânea na interface diiodometano/vácuo foi verificada tanto para o octilbenzeno quanto para o heptadecilbenzeno, sendo para esse segundo preparado também um filme compacto que se mostrou estável na escala de nanossegundos. A estrutura e o potencial elétrico gerado por esses filmes foram caracterizados, sendo observadas variações de potencial elétrico similares às encontradas em sistemas análogos em meio aquoso. O potencial de força média para a remoção de uma molécula de octilbenzeno da interface diiodometano/vácuo foi calculado pela técnica de umbrella sampling permitindo obter valores coerentes para a energia livre de adsorção.Universidade Federal de Minas Geraisapplication/pdfporUniversidade Federal de São CarlosPrograma de Pós-Graduação em Química - PPGQUFSCarBRSurfactantesDinâmica molecularPotencial elétricoAdsorçãoCIENCIAS EXATAS E DA TERRA::QUIMICAEstudo teórico computacional dos sistemas micelares de alquilbenzenos em diiodometanoTheoretical computational study of the micellar systems of alkylbenzenes in diiodomethaneinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisinfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFSCARinstname:Universidade Federal de São Carlos (UFSCAR)instacron:UFSCARORIGINAL5992.pdfapplication/pdf8171835https://{{ getenv "DSPACE_HOST" "repositorio.ufscar.br" }}/bitstream/ufscar/6588/1/5992.pdf75050e0c6073bbe66b7b593c6eed0258MD51TEXT5992.pdf.txt5992.pdf.txtExtracted texttext/plain0https://{{ getenv "DSPACE_HOST" "repositorio.ufscar.br" }}/bitstream/ufscar/6588/2/5992.pdf.txtd41d8cd98f00b204e9800998ecf8427eMD52THUMBNAIL5992.pdf.jpg5992.pdf.jpgIM Thumbnailimage/jpeg4252https://{{ getenv "DSPACE_HOST" "repositorio.ufscar.br" }}/bitstream/ufscar/6588/3/5992.pdf.jpg5d5814f3e438fbdcfc0a40475a349572MD53ufscar/65882019-09-11 01:57:48.198oai:repositorio.ufscar.br:ufscar/6588Repositório InstitucionalPUBhttps://repositorio.ufscar.br/oai/requestopendoar:43222023-05-25T12:51:28.779565Repositório Institucional da UFSCAR - Universidade Federal de São Carlos (UFSCAR)false |
dc.title.por.fl_str_mv |
Estudo teórico computacional dos sistemas micelares de alquilbenzenos em diiodometano |
dc.title.alternative.eng.fl_str_mv |
Theoretical computational study of the micellar systems of alkylbenzenes in diiodomethane |
title |
Estudo teórico computacional dos sistemas micelares de alquilbenzenos em diiodometano |
spellingShingle |
Estudo teórico computacional dos sistemas micelares de alquilbenzenos em diiodometano Bernardino, Kalil Surfactantes Dinâmica molecular Potencial elétrico Adsorção CIENCIAS EXATAS E DA TERRA::QUIMICA |
title_short |
Estudo teórico computacional dos sistemas micelares de alquilbenzenos em diiodometano |
title_full |
Estudo teórico computacional dos sistemas micelares de alquilbenzenos em diiodometano |
title_fullStr |
Estudo teórico computacional dos sistemas micelares de alquilbenzenos em diiodometano |
title_full_unstemmed |
Estudo teórico computacional dos sistemas micelares de alquilbenzenos em diiodometano |
title_sort |
Estudo teórico computacional dos sistemas micelares de alquilbenzenos em diiodometano |
author |
Bernardino, Kalil |
author_facet |
Bernardino, Kalil |
author_role |
author |
dc.contributor.authorlattes.por.fl_str_mv |
http://lattes.cnpq.br/3821650154644238 |
dc.contributor.author.fl_str_mv |
Bernardino, Kalil |
dc.contributor.advisor1.fl_str_mv |
Moura, André Farias de |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/0746428641961163 |
contributor_str_mv |
Moura, André Farias de |
dc.subject.por.fl_str_mv |
Surfactantes Dinâmica molecular Potencial elétrico Adsorção |
topic |
Surfactantes Dinâmica molecular Potencial elétrico Adsorção CIENCIAS EXATAS E DA TERRA::QUIMICA |
dc.subject.cnpq.fl_str_mv |
CIENCIAS EXATAS E DA TERRA::QUIMICA |
description |
The surfactant-like behavior of the alkylbenzenes in diiodomethane is experimentally verified, being observed, in addition to the characteristic effects on the surface tension, evidences of clusters formation. The main goal of this work is to provide a theoretical counterpart for these systems by means of molecular dynamics simulations. Since there is no parameters for the diiodomethane molecule in any available forcefield, this molecule was parametrized using the simplex method to reproduce the density and the vaporization enthalpy. Variations in the interaction potential between the diiodomethane and the octylbenzene molecules were tested and, although there were some structural patterns similar to the micellar systems in aqueous media, the formation of well-defined micelles in this system was not observed. On the other hand, the spontaneous adsorption of both the octylbenzene and the heptadecylbenzene in the diiodomethane/vacuum interface was observed, being also prepared a compact film of heptadecylbenzene that remained stable in the nanosecond time scale. The structure and the electrostatic potential generated by these films were characterized, being observed electrostatic potential variations similar to the variations found in analogous systems in water. The potential of mean force for removing of one octylbenzene molecule from the diiodomethane/vacuum interface was calculated by means of umbrella sampling simulations and coherent values for the adsorption free energy were found. |
publishDate |
2014 |
dc.date.available.fl_str_mv |
2014-07-31 2016-06-02T20:36:51Z |
dc.date.issued.fl_str_mv |
2014-02-28 |
dc.date.accessioned.fl_str_mv |
2016-06-02T20:36:51Z |
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 |
BERNARDINO, Kalil. Theoretical computational study of the micellar systems of alkylbenzenes in diiodomethane. 2014. 109 f. Dissertação (Mestrado em Ciências Exatas e da Terra) - Universidade Federal de São Carlos, São Carlos, 2014. |
dc.identifier.uri.fl_str_mv |
https://repositorio.ufscar.br/handle/ufscar/6588 |
identifier_str_mv |
BERNARDINO, Kalil. Theoretical computational study of the micellar systems of alkylbenzenes in diiodomethane. 2014. 109 f. Dissertação (Mestrado em Ciências Exatas e da Terra) - Universidade Federal de São Carlos, São Carlos, 2014. |
url |
https://repositorio.ufscar.br/handle/ufscar/6588 |
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por |
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info:eu-repo/semantics/openAccess |
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openAccess |
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application/pdf |
dc.publisher.none.fl_str_mv |
Universidade Federal de São Carlos |
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Programa de Pós-Graduação em Química - PPGQ |
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UFSCar |
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BR |
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Universidade Federal de São Carlos |
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